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Scholarly Interest Report
         
Gustavo Scuseria
Professor
Robert A. Welch Professor of Chemistry; Professor of Physics and Astronomy and Materials Science and Nanomaterials Engineering
 
e-mail:guscus@rice.edu
 
  • Ph.D. (1983) University of Buenos Aires, Buenos Aires, Argentina
  • B.S., M.S. (1979) University of Buenos Aires, Buenos Aires, Argentina
 
Primary Department
   Department of Chemistry
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Department Affiliations
 
  • Department of Materials Science and NanoEngineering
  • Department of Physics and Astronomy
  • Keck Center for Quantitative Biomedical Sciences
  • Ken Kennedy Institute for Information Technology
  • Rice Quantum Institute
  • Smalley Institute for Nanoscale Science and Technology
  •  
    Websites
     Scuseria Research Group
     Scuseria Research Group
     Scuseria Research Group
     
    Research Areas
     Theoretical chemistry, ab initio computational quantum chemistry, density functional theory, development of novel methods for strong correlation in electronic structure theory, and applications to materials and nanostructures.
     
    Selected Publications
     Refereed articles
     

    , A. J. Garza, I. W. Bulik, A. G. Sousa Alencar, J. Sun, J. P. Perdew, and G. E. Scuseria "Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions." Mol. Phys. , 114: 997-1018 .


    http://dx.doi.org/10.1080/00268976.2015.1123315
     
     

    , J. J. Shepherd, T. M. Henderson, and G. E. Scuseria "Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction." , J. Chem. Phys. , 144: 094112.


    http://dx.doi.org/10.1063/1.4942770
     
     

    , J. P. Perdew, Jianwei Sun, A. J. Garza, and G. E. Scuseria "Intensive Atomization Energy: Re-Thinking a Metric for Electronic-Structure Methods." Zeitschrift für Physikalische Chemie, 230: 737-742 .


    http://dx.doi.org/10.1515/zpch-2015-0713
     
     

    , M. Degroote, T. M. Henderson, J. Zhao, J. Dukelsky, and G. E. Scuseria "Polynomial Similarity Transformation Theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian." Phys. Rev. B , 93: 125124.


    http://dx.doi.org/10.1063/1.4942770
     
     

    A. J. Garza and G. E. Scuseria "Predicting band gaps with hybrid density functionals." J. Phys. Chem. Lett. , 7: 4165-4170 .


    http://dx.doi.org/10.1021/acs.jpclett.6b01807
     
     

    A. J. Garza, G. E. Scuseria, A. Ruzsinszky, J. Sun, and J. P. Perdew "The Two Pillars: Density and Spin-Density Functional Theories." Mol. Phys. , 144: 928-931 .


    http://dx.doi.org/10.1080/00268976.2015.1114165
     
     

    D. E. Taylor, J. G. Angyan, G. Galli, Cui Zhang, F. Gygi, K. Hirao, J. W. Song, K. Rahul, O. A. von Lilienfeld, R. Podeszwa, I. W. Bulik, T. M. Henderson, G. E. Scuseria, J. Toulouse, R. Peverati, D. Truhlar, and K. Szalewicz "Blind test of density-functional-based methods on intermolecular interaction energies." J. Chem. Phys., 145: 124105.


    http://dx.doi.org/10.1063/1.4961095
     
     

    D. Krepel, J. E. Peralta, G. E. Scuseria, and O. Hod "Graphene Nanoribbons-Based Ultra-Sensitive Chemical Detectors." J. Phys. Chem. C, 120: 3791.


    http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b11133
     
     

    J. A. Gomez, T. M. Henderson, and G. E. Scuseria "Recoupling the singlet- and triplet-pairing channels in single-reference Coupled Cluster theory." , J. Chem. Phys, 145: 134103 .


    http://dx.doi.org/10.1063/1.4963870
     
     

    J. A. Gomez, T. M. Henderson, and G. E. Scuseria "Singlet-paired Coupled Cluster theory for open shells." J. Chem. Phys. , 144: 244117 .


    http://scitation.aip.org/content/aip/journal/jcp/144/24/10.1063/1.4954891
     
     

    J. Wahlen-Strothman and G. E. Scuseria "Biorthogonal projected energies of a Gutzwiller similarity transformed Hamiltonian." , J. Phys. Condens. Matt. , 28: 485502.


    http://dx.doi.org/10.1088/0953-8984/28/48/485502
     
     

    Li Chen, Jin-mo Zhao, S. Pradhan, B. E. Brinson, G. E. Scuseria, Z. Conrad Zhang, M. S. Wong "Ring-locking enables selective anhydrosugar synthesis from carbohydrate pyrolysis." Green Chem. , 18: 5438-5447 .


    http://pubs.rsc.org/en/content/articlelanding/2016/gc/c6gc01600f#!divAbstract
     
     

    Y. Qiu, T. M. Henderson, and G. E. Scuseria "Projected Hartree Fock Theory as a Polynomial Similarity Transformation Theory of Single Excitations." J. Chem. Phys. , 145: 111102 .


    http://dx.doi.org/10.1063/1.4963082
     
     

    A. J. Garza and G. E. Scuseria "On the equivalence of LIST and DIIS methods for convergence acceleration." J. Chem. Phys. , 142: 164104.


    http://dx.doi.org/10.1063/1.4919283
     
     

    A. J. Garza, A. G. Sousa Alencar, and G. E. Scuseria "Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals." J. Chem. Phys., 143: 244106.


    http://dx.doi.org/10.1063/1.4938088
     
     

    A. J. Garza, I. W. Bulik, T. M. Henderson, and G. E. Scuseria "Range separated hybrids of pair coupled cluster doubles and density functionals." Phys. Chem. Chem. Phys., 17: 22412–22422 .


    http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02773j#!divAbstract
     
     

    A. J. Garza, I. W. Bulik, T. M. Henderson, and G. E. Scuseria "Synergy between pair coupled cluster doubles and pair density functional theory." Synergy between pair coupled cluster doubles and pair density functional theory, 142: 044109.


    http://dx.doi.org/10.1063/1.4906607
     
     

    A. J. Garza, O. I. Osman, A. M. Asiri, and G. E. Scuseria "Can gap tuning schemes of long-range corrected hybrid functionals improve the description of hyperpolarizabilities?." J. Phys. Chem. B , 119: 1202-1212 .


    http://dx.doi.org/10.1021/jp507226v
     
     

    C. A. Jiménez-Hoyos and G. E. Scuseria "Cluster-based mean-field and perturbative description of strongly correlated fermion systems: Application to the one- and two-dimensional Hubbard model." Phys. Rev. B , 92: 085101 .


    http://link.aps.org/doi/10.1103/PhysRevB.92.085101
     
     

    I. W. Bulik, T. M. Henderson, and G. E. Scuseria "Can single-reference coupled cluster theory describe static correlation?." J. Chem. Theory Comput. , 11: 3171.


    http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00422
     
     

    J. E. Peralta, O. Hod, and G. E. Scuseria "Magnetization dynamics from time-dependent non-collinear spin density functional theory calculations." , 11: 3661-3668 .

     
     

    J. P. F. LeBlanc, A. E. Antipov, F. Becca, I. W. Bulik, G. K.-L. Chan, C. M. Chung, Y. Deng, M. Ferrero, T. M. Henderson, C. A. Jimenez-Hoyos, E. Kozik, X.-W. Liu, A. J. Millis, N. V. Prokof'ev, M. Qin, G. E. Scuseria, H. Shi, B. V. Svistunov, L. F. Tocchio, I. S. Tupitsyn, S. R. White, S. Zhang, B.-X. Zheng, Z. Zhu, and E. Gull "Solutions of the Two Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms." Phys. Rev. , 5: 041041.

     
     

    J. Tao, Y. Fang, P. Hao, G. E. Scuseria, B. Xiao, A. Ruzsinszky, and J. P. Perdew "Van der Waals coefficients beyond the classical shell model." J. Chem. Phys. , 142: 024312.


    http://dx.doi.org/10.1063/1.4905259
     
     

    J. Wahlen-Strothman, C. A. Jiménez-Hoyos, T. M. Henderson, and G. E. Scuseria "Lie algebraic similarity transformed Hamiltonians for lattice model systems." Phys. Rev. B , 91: , 041114.


    http://dx.doi.org/10.1103/PhysRevB.91.041114
     
     

    L. Bytautas, G. E. Scuseria, and K. Ruedenberg "Seniority number description of potential energy surfaces: symmetric dissociation of water, N2, C2, and Be2." J. Chem. Phys., 143: 094105.


    http://dx.doi.org/10.1063/1.4929904
     
     

    T. M. Henderson, I. W. Bulik, and G. E. Scuseria "Pair extended coupled cluster doubles." J. Chem. Phys. , 142: 214116.


    http://dx.doi.org/10.1063/1.4921986
     
     

    A. J. Garza and G. E. Scuseria "On the equivalence of LIST and DIIS methods for convergence acceleration." J. Chem. Phys. Submitted

     
     

    A. J. Garza, C. A. Jiménez-Hoyos, and G. E. Scuseria, "Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories." J. Chem. Phys. , 140 (2014) : 244102.


    http://dx.doi.org/10.1063/1.4883491
     
     

    A. J. Garza, N. A. Wazzan, A. M. Asiri, and G. E. Scuseria, "Can short- and middle-range hybrids describe the hyperpolarizabilities of long-range charge transfer compounds?." J. Phys. Chem. A , 118 (2014) : 11787-11796.


    http://pubs.acs.org/doi/abs/10.1021/jp510062b
     
     

    A. J. Garza, O. I. Osman, N. A. Wazzan, S. B. Khan, A. M. Asiri, and G. E. Scuseria, "A Computational Study of the Nonlinear Optical Properties of Carbazole Derivatives: Theory Refines Experiment." , 133 (2014) : 1458.


    http://dx.doi.org/10.1007/s00214-014-1458-9
     
     

    A. J. Garza, O. I. Osman, N. A. Wazzan, S. B. Khan, A. M. Asiri, and G. E. Scuseria, "Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals." , Mol. Phys., 112 (2014) : 3165-3172.


    http://dx.doi.org/10.1080/00268976.2014.934312
     
     

    C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán, and G. E. Scuseria, "Polyradical character and spin frustration in fullerene molecules: An ab initio non-collinear Hartree-Fock study." J. Phys. Chem. A , 118 (2014) : 9925-9940.


    http://pubs.acs.org/doi/abs/10.1021/jp508383z
     
     

    D. V. Nickel, A. J. Garza, G. E. Scuseria, "The isotropic molecular polarizabilities of single methyl-branched alkanes in the terahertz range." Chem. Phys. Lett. , 592 (2014) : 292-296.


    http://dx.doi.org/10.1016/j.cplett.2013.12.055
     
     

    Hao Shi, C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán, G. E. Scuseria, and Shiwei Zhang, "Symmetry-projected wavefunctions in Quantum Monte Carlo calculations." Phys. Rev. B , 89 (2014) : 125129.


    http://link.aps.org/doi/10.1103/PhysRevB.89.125129
     
     

    I. W. Bulik, G. E. Scuseria, and J. Dukelsky, "Density matrix embedding theory from broken symmetry mean fields." Phys. Rev. B , 89: 035140.


    http://link.aps.org/doi/10.1103/PhysRevB.89.035140
     
     

    I. W. Bulik, W. Chen, and G. E. Scuseria, "Electron correlation in solids via density embedding theory." J. Chem. Phys. , 141 (2014) : 054113.


    http://dx.doi.org/10.1063/1.4891861
     
     

    J. J. Shepherd, G. E. Scuseria, and J. S. Spencer, "The sign problem in full configuration interaction quantum Monte Carlo: Linear and sub-linear representation regimes for the exact wave function." Phys. Rev. B , 90 (2014) : 155130.


    http://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.155130
     
     

    J. J. Shepherd, T. M. Henderson, and G. E. Scuseria, "Coupled cluster channels in the homogeneous electron gas." J. Chem. Phys. , 140 (2014) : 124101.


    http://dx.doi.org/10.1063/1.4867783
     
     

    J. J. Shepherd, T. M. Henderson, and G. E. Scuseria, "Range Separated Brueckner Coupled Cluster Doubles Theory." Phys. Rev. Lett. , 112 (2014) : 133002.


    http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.112.133002
     
     

    J. Zhao, C. A. Jiménez-Hoyos, G. E. Scuseria, D. Huerga, J. Dukelsky, S. M. A. Rombouts, and G. Ortiz, "Composite fermion-boson mapping for fermionic lattice models." J. Phys.: Condens. Matt. , 26 (2014) : 455601.


    http://stacks.iop.org/0953-8984/26/455601
     
     

    L. Bytautas, C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán, and G. E. Scuseria ". Potential energy curves for Mo2: Multi-component symmetry projected Hartree-Fock methods and beyond.." Mol. Phys. , 112 (2014) : 1938.


    http://dx.doi.org/10.1080/00268976.2013.874623
     
     

    R. R. Rodríguez-Guzmán, C. A. Jiménez-Hoyos, and G. E. Scuseria, "Multi-reference symmetry-projected variational approximation for ground states of the doped one-dimensional Hubbard model." Phys. Rev. B , 89 (2014) : 195109.


    http://link.aps.org/doi/10.1103/PhysRevB.89.195109
     
     

    R. R. Rodríguez-Guzmán, C. A. Jiménez-Hoyos, and G. E. Scuseria, "Variational description of the ground state of the repulsive two-dimensional Hubbard model in terms of non-orthogonal symmetry-projected Slater determinants." Phys. Rev. B , 90 (2014) : 195110.


    http://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.195110
     
     

    R. Schutski, C. A. Jiménez-Hoyos, and G. E. Scuseria, "Analytic energy gradient for the projected Hartree-Fock method." J. Chem. Phys. , 140 (2014) : 204101.


    http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4876490
     
     

    T. M. Henderson, G. E. Scuseria, J. Dukelsky, A. Signoracci, and T. Duguet, "Quasiparticle coupled cluster theory for pairing interactions." Phys. Rev. C , 89 (2014) : 054305.


    http://link.aps.org/doi/10.1103/PhysRevC.89.054305
     
     

    T. M. Henderson, I. W. Bulik, T. Stein, and G. E. Scuseria, "Seniority-based coupled cluster theory." J. Chem. Phys. (2014) : 244104.


    http://dx.doi.org/10.1063/1.4904384
     
     

    T. Stein, C. A. Jiménez-Hoyos, and G. E. Scuseria ". Stability of Hemi-Bonded versus Proton-Transferred Structures of (H2O)+2, (H2S)+2 and (H2Se)+2 studied with Projected Hartree-Fock Methods.." J. Phys. Chem. A , 118 (2014) : 7261-7266 .


    http://dx.doi.org/10.1021/jp410713d
     
     

    T. Stein, T. M. Henderson, and G. E. Scuseria, "Seniority zero pair coupled cluster doubles theory." J. Chem. Phys. , 140 (2014) : 214113.


    http://dx.doi.org/10.1063/1.4880819
     
     

    A. A. Rusakov, M. J. Frisch, and G. E. Scuseria "Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals." , 139 (2013) : 114110 .


    http://jcp.aip.org/resource/1/jcpsa6/v139/i11/p114110_s1
     
     

    A. J. Garza, C. A. Jiménez-Hoyos and G. E. Scuseria "Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories." , 118 (2013) : 134102.


    http://link.aip.org/link/doi/10.1063/1.4796545
     
     

    A. J. Garza, G. E. Scuseria, S. B. Khan, and A. M. Asiri "Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic materials." Chem. Phys. Lett., 575 (2013) : 122-125.

     
     

    A. J. Garza, O. I. Osman, N. A. Wazzan, S. B. Khan, G. E. Scuseria, and A. M. Asiri "Photochromic and nonlinear optical properties of fulgides: A density functional theory study." Comp. Theor. Chem. , 1022 (2013) : 82-85.


    http://www.sciencedirect.com/science/article/pii/S2210271X13003630
     
     

    A.J. Garza, O. I. Osman, G. E. Scuseria, N. A. Wazzan, S. B. Khan, and A. M. Asiri "Nonlinear optical properties of DPO and DMPO: A theoretical and computational study." Theor. Chem. Acc., 132 (2013) : 1384.


    http://www.springer.com/alert/urltracking.do?id=L2d28024Mcd1639Saa59e40
     
     

    B. Xiao, J. Sun, A. Ruzsinszky, J. Feng, R. Haunschild, G. E. Scuseria and J. P. Perdew "Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2 and Zr." Phys. Rev. B, 88 (2013) : 184103.


    http://prb.aps.org/abstract/PRB/v88/i18/e184103
     
     

    C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán and G. E. Scuseria "Excited electronic states from a variational approach based on symmetry-projected Hartree-Fock configurations." J. Chem. Phys., 139 (2013) : 224110.


    http://link.aip.org/link/?JCP/139/224110&aemail=author
     
     

    C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán and G. E. Scuseria "Multi-component symmetry-projected approach for molecular ground state correlations." J. Chem. Phys. , 139 (2013) : 204102 .


    http://link.aip.org/link/?JCP/139/204102&aemail=author
     
     

    C. A. Jiménez-Hoyos, R. R. Rodríguez-Guzmán and G. E. Scuseria "Multi-component symmetry-projected approach for molecular ground state correlations." J. Chem. Phys. , 139 (2013) : 204102 .


    http://link.aip.org/link/?JCP/139/204102&aemail=author
     
     

    D. Huerga, J. Dukelsky, and G. E. Scuseria "Composite boson mapping for lattice boson systems." Phys. Rev. Lett., 111 (2013) : 045701.


    http://prl.aps.org/abstract/PRL/v111/i4/e045701
     
     

    F. El-Mellouhi, E. N. Brothers, M. J. Lucero, I. W. Bulik, and G. E. Scuseria "Structural phase transitions of the metal oxide perovskites SrTiO3, LaAlO3, and LaTiO3 studied with a screened hybrid functional." Phys. Rev. B, 87 (2013) : 035107.


    http://prb.aps.org/abstract/PRB/v87/i3/e035107
     
     

    F. El-Mellouhi, E. N. Brothers, M. J. Lucero, and G. E. Scuseria "Neutral defects in SrTiO3 studied with screened hybrid density functional theory." J. Phys. Cond. Matt. , 25 (2013) : 135501.


    http://stacks.iop.org/0953-8984/25/135501
     
     

    F. El-Mellouhi, E. N. Brothers, M. J. Lucero, and G. E. Scuseria "Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3." Phys. Rev. B , 88 (2013) : 214102.


    http://prb.aps.org/abstract/PRB/v88/i21/e214102
     
     

    G. E. Scuseria, T. M. Henderson, and I. W. Bulik "Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory." , J. Chem. Phys., 139 (2013) : 104113.


    http://link.aip.org/link/?JCP/139/104113&aemail=author
     
     

    I. W. Bulik, G. Scalmani, M. J. Frisch, and G. E. Scuseria "Noncollinear density functional theory having proper invariance and local torque properties, ." Phys. Rev. B, 87 (2013) : 035117.


    http://link.aps.org/doi/10.1103/PhysRevB.87.035117
     
     

    I. W. Bulik, R. Zalesny, W. Bartkowiak, J. M. Luis, B. Kirtman, G. E. Scuseria, A. Avramopoulos, H. Reis, and M. G. Papadopoulos "Performance of density functional theory in computing non-resonant vibrational (hyper)polarizabilities." J. Comp. Chem. , 34 (2013) : 1775-1784.


    http://onlinelibrary.wiley.com/doi/10.1002/jcc.23316/abstract
     
     

    J. K. Ellis, R. L. Martin, and G. E. Scuseria "On pair functions for strong correlations." J. Chem. Theory Comput., 9 (2013) : 2857-2869 .


    http://dx.doi.org/10.1021/ct400307d
     
     

    J. Sun, B. Xiao, Y. Fang, R. Haunschild, P. Hao, A. Ruzsinszky, G. I. Csonka, G. E. Scuseria, and J. P. Perdew "Density functionals that recognize covalent, metallic, and weak bonds." Phys. Rev. Lett. , 111 (2013) : 106401.


    http://prl.aps.org/abstract/PRL/v111/i10/e106401
     
     

    J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria "Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence." J. Chem. Phys., 138 (2013) : 044113.


    http://dx.doi.org/10.1063/1.4789414
     
     

    K. N. Heck, B. G. Janesko, G. E. Scuseria, N. J. Halas, M. S. Wong "Using catalytic and surface-enhanced Raman spectroscopy-active gold nanoshells to understand the role of basicity in glycerol oxidation." ACS Catalysis, 3 (2013) : 2430-2435 .


    http://dx.doi.org/10.1021/cs400643f
     
     

    P. Rivero, C. A. Jiménez-Hoyos and G. E. Scuseria ". Entanglement and polyradical character of polycyclic aromatic hydrocarbons predicted by projected Hartree-Fock theory." J. Phys. Chem., 117 (2013) : 12750-12758 .


    http://dx.doi.org/10.1021/jp401478v
     
     

    P. Rivero, C. A. Jiménez-Hoyos, and G. E. Scuseria "Predicting singlet-triplet energy splittings with projected Hartree-Fock methods." J. Phys. Chem. A , 117 (2013) : 8073-8080 .


    http://dx.doi.org/10.1021/jp405755z
     
     

    R. R. Rodriguez-Guzman, C. A. Jimenez-Hoyos, R. Schutski, and G. E. Scuseria "Multi-reference symmetry-projected variational approaches for ground and excited states of the one-dimensional Hubbard model." Phys. Rev. B , 87 (2013) : 235129.


    http://prb.aps.org/abstract/PRB/v87/i23/e235129
     
     

    T. M. Henderson and G. E. Scuseria "Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock." J. Chem. Phys, 139 (2013) : 234113.


    http://dx.doi.org/10.1063/1.4848075
     
     

    T. M. McCleskey, E. Bauer, Q. X. Jia, A. K. Burrell, B. L. Scott, S. D. Conradson, A. Mueller, L. Roy, X. D. Wen, G. E. Scuseria, and R. L. Martin "Optical band gap of NpO2 and PuO2 from optical absorbance of epitaxial films." J. Appl. Phys, 113 (2013) : 013515.


    http://link.aip.org/link/doi/10.1063/1.4772595
     
     

    T. M. McCleskey, E. Bauer, Q. X. Jia, A. K. Burrell, B. L. Scott, S. D. Conradson, A. Mueller, L. Roy, X. D. Wen, G. E. Scuseria, and R. L. Martin "Optical band gap of NpO2 and PuO2 from optical absorbance of epitaxial films." J. Appl. Phys, 113 (2013) : 013515.


    http://link.aip.org/link/doi/10.1063/1.4772595
     
     

    T. M. McCleskey, E. Bauer, Q. X. Jia, A. K. Burrell, B. L. Scott, S. D. Conradson, A. Mueller, L. Roy, X. D. Wen, G. E. Scuseria, and R. L. Martin "Optical band gap of NpO2 and PuO2 from optical absorbance of epitaxial films." J. Appl. Phys, 113 (2013) : 013515.Submitted


    http://link.aip.org/link/doi/10.1063/1.4772595
     
     

    X. Ren, P. Rinke, G. E. Scuseria, and M. Scheffler "Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks." Phys. Rev. B, 88 (2013) : 035120.


    http://prb.aps.org/abstract/PRB/v88/i3/e035120
     
     

    X.-D. Wen, R. L. Martin, G. E. Scuseria, S. P. Rudin, E. R. Batista "A screened hybrid DFT study of actinide oxides, nitrides, and carbides." J. Phys. Chem. C, 117 (2013) : 13122-13128.


    http://dx.doi.org/10.1021/jp403141t
     
     

    X.-D. Wen, R. L. Martin, G. E. Scuseria, S. P. Rudin, E. R. Batista, and A. K. Burrell, J. "Screened hybrid and DFT + U studies of the structural, electronic, and optical properties of U3O8,." J. Phys. Cond. Matt. , 25 (2013) : 025501.


    http://iopscience.iop.org/0953-8984/25/2/025501
     
     

    X.-D. Wen, R. L. Martin, T. M. Henderson, and G. E. Scuseria "Density functional theory studies of the electronic structure of solid state actinide oxides." Chem. Rev., 113 (2013) : 1063-1096.


    http://pubs.acs.org/doi/abs/10.1021/cr300374y
     
     

    Y. Cui, I. W. Bulik, C. A. Jiménez-Hoyos, T. M. Henderson, and G. E. Scuseria "Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration." J. Chem. Phys, 139 (2013) : 154107.


    http://scitation.aip.org/content/aip/journal/jcp/139/15/10.1063/1.4824905
     
     

    A. J. Garza and G. E. Scuseria, Comparison of self-consistent field convergence acceleration techniques, J. Chem. Phys. 137, 054110 (2012).

     
     

    C. A. Jimenez-Hoyos, R. Rodriguez-Guzman, and G. E. Scuseria, N-electron Slater determinants from nonunitary canonical transformations of fermion operators, Phys. Rev. A 86, 052102 (2012).

     
     

    J. McMinis, B. K. Clark, J. Kim, and G. E. Scuseria, . Multideterminant wave functions in quantum Monte Carlo, , J. Chem. Theory Comput. 8, 2181-2188 (2012).

     
     

    J. Paier, X. Ren, P. Rinke, G. E. Scuseria, . Assessment of correlation energies based on the random-phase approximation, New J. Phys. 14, 043002 (2012).

     

     
     

    K. Samanta, C. A. Jiménez-Hoyos, and G. E. Scuseria, . Exploring copper oxide cores using projected Hartree-Fock theory, J. Chem. Theory Comput. 8, 4944-4949 (2012).

     
     

    L. Bytautas, N. Matsunaga, G. E. Scuseria, and K. Ruedenberg  Accurate potential energy curve for B2. Ab initio elucidation of the experimentally elusive ground state rotation-vibration spectrumJ. Phys. Chem. A 116, 1717-1729 (2012)

     
     

    M. J. Lucero, T. M. Henderson, and G. E. Scuseria, Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional, J. Phys. Condens. Matt. 24, 145504 (2012).

     
     

    R. Haunschild, J. P. Perdew, and G. E. Scuseria, Insensitivity of revTPSSh towards its parameters, J. Chem. Phys. 137, 224104 (2012).

     
     

    R. Haunschild, M. M. Odashima, G. E. Scuseria, J. P. Perdew, and K. Capelle, Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment, J. Chem. Phys. 136, 184102 (2012).

     
     

    R. Rodrıguez-Guzman, K. W. Schmid, C. A. Jimenez-Hoyos, and G. E. Scuseria, Symmetry-projected variational approach for ground and excited states of the two-dimensional Hubbard model,  Phys. Rev. B 85, 245130 (2012).

     
     

    T. M. Henderson, T. Tsuchimochi, and G. E. Scuseria, Projected Hartree-Fock Theory, J. Chem. Phys. 136, 164109 (2012)

     
     

    X.-D. Wen, R. L. Martin, L. E. Roy, G. E. Scuseria, S. P. Rudin, E. R. Batista, T. M. McCleskey, B. L. Scott, E. Bauer, J. J. Joyce, and T. Durakiewicz, Effect of spin-orbit coupling on the actinide dioxides AnO2 (An = Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional study, J. Chem. Phys. 137, 154707 (2012).

     
     

    X.-D. Wen, S. P. Rudin, E. R. Batista, D. L. Clark, G. E. Scuseria, and R. L. Martin, Rotational rehybridization and the high temperature phase of UC2, Inorg. Chem. 51, 12650-12659 (2012).

     
     

    B. K. Clark, M. A. Morales, J. McMinis, J. Kim, and G. E. Scuseria "Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm." J. Chem. Phys. , 135 (2011) : 244105.

     
     

    F. El-Mellouhi, E. N. Brothers, M. J. Lucero, and G. E. Scuseria ". Accurate modeling of the cubic and antiferrodistortive phases of SrTiO3 with screened hybrid density functional theory." , Phys. Rev. B , 84 (2011) : 115122.

     
     

    F. Labat, C. Pouchan, C. Adamo, and G. E. Scuseria "Role of non-local exchange in molecular crystals: the case of two proton-ordered structures of ice." J. Comp. Chem. , 32 (2011) : 2177-2185.

     
     

    G. E. Scuseria, C. A. Jimenez-Hoyos, T. M. Henderson, J. K. Ellis, and K. Samanta "Projected quasiparticle theory for molecular electronic structure,." J. Chem. Phys. , 135 (2011) : 124108.

     
     

    J. K. Ellis, C. A. Jimenez-Hoyos, T. M. Henderson, T. Tsuchimochi, and G. E. Scuseria ". Constrained-pairing mean-field theory. V. Triplet pairing formalism." J. Chem. Phys. , 135 (2011) : 034112.

     
     

    J. K. Ellis, M. J. Lucero, and G. E. Scuseria ". The indirect to direct band gap transition in multilayered MoS2 as predicted by screened hybrid density functional theory." App. Phys. Lett. , 99 (2011) : 261908.

     
     

    L. Bytautas, T. M. Henderson, C. A. Jimenez-Hoyos, J. K. Ellis, and G. E. Scuseria "Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy." J. Chem. Phys., 135 (2011) : 044119.

     
     

    M. J. Lucero, I. Aguilera, P. Palacios, C. V. Diaconu, P. Wahnon, and G. E. Scuseria "Screened Hybrid and Self-Consistent GW Calculations of Magnesium/Cadmium Indium Sulfide Materials." Phys. Rev. B, 83 (2011) : 205128.

     
     

    R. M. Irelan, T. M. Henderson, and G. E. Scuseria "Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation." J. Chem. Phys., 135 (2011) : 094105.

     
     

    T. M. Henderson, J. Paier, and G. E. Scuseria "Accurate treatment of solids with the HSE screened hybrid." , Phys. Status Solidi B, 248 (2011) : 767-774.

     
     

    T. Tsuchimochi and G. E. Scuseria "Constrained active space unrestricted mean-field methods for controlling spin contamination." , J. Chem. Phys. , 134 (2011) : 064101.

     
     

    V. Barone, O. Hod, J. E. Peralta, and G. E. Scuseria "Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional." Acc. Chem. Res., 44 (2011) : 269-279.

     
     

    J. Paier, B. G. Janesko, T. M. Henderson, G. E. Scuseria, A. Gruneis, and G. Kresse "Hybrid functionals including random phase approximation correlation and second-order screened exchange." J. Chem. Phys., 132 (2010) : 094103.

     
     

    R. Haunschild and G. E. Scuseria "Range-separated local hybrids." J. Chem. Phys, 132 (2010) : 224106.

     
     

    T.M. Henderson and G.E. Scuseria "The connection between self-interaction and static correlation: A random phase approximation perspective." Mol. Phys., 108 (2010) : 2511-2517.

     
     

    T.M. Henderson, C.A. Jimenez-Hoyos and G.E. Scuseria "Many-electron self-interaction and spin polarization errors in local hybrid density functionals." J. Chem. Phys, 133 (2010) : 134116.

     
     

    T.Tsuchimochi and G.E. Scuseria "ROHF theory made simple." J. Chem. Phys., 133 (2010) : 141102.

     
     

    T.Tsuchimochi, G.E. Scuseria, and A.Savin "Constrained-Pairing Mean-Field Theory. III. Inclusion of density functional exchange and correlation effects via alternative densities." J. Chem. Phys., 132 (2010) : 024111.

     
     

    T.Tsuchimochi, T.M. Henderson, G.E. Scuseria, and A. Savin "Constrained-Pairing Mean-Field Theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory." J. Chem. Phys., 133 (2010) : 134108.

     
     

    A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria "Regularized gradient expansion for atoms, molecules and solids, ." J. Chem. Theory Comp. , 5 (2009) : 763-769 .

     
     

    B. G. Janesko and G. E. Scuseria "Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals." Phys. Chem. Chem. Phys. , 11 (2009) : 9677-9686 .

     
     

    B. G. Janesko and G. E. Scuseria "Molecule-surface orientational averaging in surface enhanced Raman optical activity spectroscopy." J. Phys. Chem. C, 113 (2009) : 9445-9449 .

     
     

    B. G. Janesko and G. E. Scuseria "The role of the reference state in long-range random phase approximation correlation." J. Chem. Phys. , 131 (2009) : 154106.

     
     

    B. G. Janesko, T. M. Henderson, and G. E. Scuseria "Long-range corrected hybrid functionals including random phase approximation correlation: Application to noncovalent interactions." J. Chem. Phys. , 131 (2009) : 034110.

     
     

    B. G. Janesko, T. M. Henderson, and G. E. Scuseria "Long-range-corrected hybrids including random phase approximation correlation." J. Chem. Phys., 130 (2009) : 081105.

     
     

    B. G. Janesko, T. M. Henderson, and G. E. Scuseria "Screened hybrid density functionals for solid-state chemistry and physics." Phys. Chem. Chem. Phys. , 11 (2009) : 443-454.

     
     

    C. A. Jimenez-Hoyos, B. G. Janesko, G. E. Scuseria, V. N. Staroverov, and J. P. Perdew "Assessment of a density functional with full exact exchange and balanced nonlocality of correlation." Mol. Phys. , 107 (2009) : 1077-1088 .

     
     

    C. A. Jimenez-Hoyos, B. G. Janesko, and G. E. Scuseria "Evaluation of range-separated hybrid and other density functional approaches on test sets relevant for transition metal-based homogeneous catalysts." J. Phys. Chem. A , 113 (2009) : 11742-11749 .

     
     

    E. Cances, G. Stoltz, G. E. Scuseria, V. N. Staroverov, and E. R. Davidson "Local exchange potentials for electronic structure calculations." MathS in Action , 2 (2009) : 1-42.

     
     

    E. Weintraub, T. M. Henderson, and G. E. Scuseria "Long-range corrected hybrids based on a new model exchange hole." J. Chem. Theory Comp. , 5 (2009) : 754-762.

     
     

    G. E. Scuseria and T. Tsuchimochi "Constrained-Pairing Mean-Field Theory. II. Exact treatment of dissociations to non-degenerate orbitals." J. Chem. Phys. , 131 (2009) : 164119.

     
     

    J. Kundu, O. Neumann, B. G. Janesko, D. Zhang, S. Lal, A. Barhoumi, G. E. Scuseria, and N. J. Halas "Adenine- and adenosine monophosphate (AMP)- gold binding interactions studied by surface enhanced Raman and infrared spectroscopies." J. Phys. Chem. , 113 (2009) : 14390-14397 .

     
     

    J. Paier, C. V. Diaconu, G. E. Scuseria, M. Guidon, J. VandeVondele, and J. Hutter "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets." Phys. Rev. B , 80 (2009) : 174114.

     
     

    O. Hod and G. E. Scuseria "Electromechanical properties of suspended grapheme nanoribbons." Nano Lett. , 9 (2009) : 2619-2622 .

     
     

    P. Rivero, I. P. R. Moreira, G. E. Scuseria and F. Illas "Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals." Phys. Rev. B , 79 (2009) : 245129.

     
     

    R. Haunschild, B. G. Janesko, and G. E. Scuseria "Local hybrids as a perturbation to global hybrid functionals." J. Chem. Phys., 131 (2009) : 154112 .

     
     

    T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria "Can short-range hybrids describe long-range properties? ." J. Chem. Phys. , 131 (2009) : 044108 .

     
     

    T. M. Henderson, B. G. Janesko, G. E. Scuseria, and A. Savin "Locally range separated hybrids as linear combinations of local hybrids." Int. J. Quantum Chem. 109, 109 (2009) : 2023-2032 .

     
     

    T. Tsuchimochi and G. E. Scuseria "Strong correlations via constrained-pairing mean-field theory." J. Chem. Phys. , 131 (2009) : 121102.

     
     

    A. F. Izmaylov and G. E. Scuseria "Analytical infrared intensities for periodic systems with local basis sets." Phys. Rev. B, 77 (2008) : 165131.

     
     

    A. F. Izmaylov and G. E. Scuseria "Resolution of the identity atomic orbital Laplace transformed second order Moller-Plesset theory for nonconducting periodic systems." Phys. Chem. Chem Phys., 10 (2008) : 3421-3429.

     
     

    A. F. Izmaylov and G. E. Scuseria "Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock type exchange introduce excitonic effects?." J. Chem. Phys., 129 (2008) : 034101.

     
     

    A. Ruzsinszky, J. P. Perdew, G. I. Csonka, G. E. Scuseria, and O. A. Vydrov "Understanding and correcting the self-interaction error in the electrical response of hydrogen chains." Phys. Rev. A, 77 (2008) : 060502(R).

     
     

    A. V. Krukau, G. E. Scuseria, J. P. Perdew, and A. Savin "Hybrid functionals with local range separation." J. Chem. Phys., 129 (2008) : 124103.

     
     

    B. G. Janesko and G. E. Scuseria "Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals." J. Chem. Phys., 128 (2008) : 244112.

     
     

    B. G. Janesko and G. E. Scuseria "Parameterized local hybrid functionals from density matrix similarity metrics." J. Chem. Phys., 128 (2008) : 084111.

     
     

    B. G. Janesko, A. V. Krukau, and G. E. Scuseria "Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybrids." J. Chem. Phys., 129 (2008) : 124110.

     
     

    C. A. Jimenez-Hoyos, B. G. Janesko and G. E. Scuseria "Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities." Phys. Chem. Chem Phys., 10 (2008) : 6621.

     
     

    C. S. Levin, J. Kundu, B. G. Janesko, G. E. Scuseria, R. M. Raphael, and N. J. Halas "Interactions of ibuprofen with hybrid lipid bilayers probed by complementary surface-enhanced vibrational spectroscopies." J. Phys. Chem. B, 112 (2008) : 14168-14174.

     
     

    D. Jacquemin, E. A. Perpète, G. E. Scuseria, I. Ciofini, and C. Adamo "Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes." Chem. Phys. Lett., 465 (2008) : 226-229.

     
     

    D. Jacquemin, E. A. Perpete, C. Adamo, and G. E. Scuseria "TD-DFT performance for the visible absorption spectra of organic dyes: Conventional versus long-range hybrids." J. Chem. Theory Comput., 4 (2008) : 123-125.

     
     

    E. A. Perpete, D. Jacquemin, C. Adamo, and G. E. Scuseria "Revisiting the nonlinear optical properties of polybutatriene and polydiacetylene with density functional theory." Chem. Phys. Lett., 456 (2008) : 101-104.

     
     

    E. N. Brothers and G. E. Scuseria "Enhanced enthalpies of formation from density functional theory through molecular reference states." J. Phys. Chem. A, 112 (2008) : 13706-13711.

     
     

    E. N. Brothers, A. F. Izmaylov, G. E. Scuseria, and K. N. Kudin "Analytically calculated polarizability of carbon nanotubes: Single Wall, co-axial, and bundled systems." J. Phys. Chem. C, 112 (2008) : 1396-1400.

     
     

    E. N. Brothers, A. F. Izmaylov, J. O. Normand, V. Barone, and G. E. Scuseria "Accurate solid-state band gaps via screened hybrid electronic structure calculations." J. Chem. Phys., 129 (2008) : 011102.

     
     

    G. E. Scuseria, T. M. Henderson, and D. C. Sorensen "The ground state correlation energy of the Random Phase Approximation from a ring Coupled Cluster Doubles approach ." J. Chem. Phys., 129 (2008) : 231101.

     
     

    I. Infante, L. Gagliardi, and G. E. Scuseria "Is fullerene C60 large enough to host a multiply bonded dimetal?." J. Am. Chem. Soc., 130 (2008) : 7459-7465.

     
     

    I. S Lim and G. E. Scuseria "A screened hybrid density functional study of metallic thorium carbide." Chem. Phys. Lett., 460 (2008) : 137-140.

     
     

    J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke "Reply to Comment on 'Restoring the density-gradient expansion for exchange in solids and surfaces'." Phys. Rev. Lett., 101 (2008) : 239702.

     
     

    J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke "Restoring the density-gradient expansion for exchange in solids and surfaces." Phys. Rev. Lett., 100 (2008) : 136406.

     
     

    J. P. Perdew, V. N. Staroverov, J. Tao, and G. E. Scuseria "Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction." Phys. Rev. A, 78 (2008) : 052513.

     
     

    J. Tao, V. N. Staroverov, G. E. Scuseria, and J. P. Perdew "Exact-exchange energy density in the gauge of a semilocal density-functional approximation." Phys. Rev. A (2008) : 012509.

     
     

    K. N. Heck, B. G. Janesko, G. E. Scuseria, N. J. Halas "Observing metal-catalyzed chemical reactions in situ using surface-enhanced Raman spectroscopy on Pd-Au nanoshells." J. Am. Chem. Soc., 130 (2008) : 16592-1660.

     
     

    L. E. Roy, T. Durakiewicz, R. L. Martin, J. E. Peralta, G. E. Scuseria, C. G. Olson, J. J. Joyce, and E. Guziewicz "Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory." J. Comp. Chem., 29 (2008) : 2288-2294.

     
     

    N. Marom, O. Hod, G. E. Scuseria, and L. Kronik "Electronic structure of copper phthalocyanine: A comparative density functional theory study." J. Chem. Phys., 128 (2008) : 164107.

     
     

    O. Hod and G. E. Scuseria "Half-metallic zigzag carbon nanotube dots." ACS Nano, 2 (2008) : 2243-2249.

     
     

    O. Hod, V. Barone, and G. E. Scuseria "Half-metallic grapheme nanodots: A comprehensive first-principles theoretical study." Phys. Rev. B, 77 (2008) : 035411.

     
     

    P. Rivero, I. P. R. Moreira, F. Illas, and G. E. Scuseria "Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems." J. Chem. Phys., 129 (2008) : 184110.

     
     

    R. F. Curl, M. K. Lee, and G. E. Scuseria "C60 Buckminsterfullerene high yields unraveled." J. Phys. Chem. A, 112 (2008) : 11951-11955.

     
     

    T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin "Assessment of a middle-range hybrid functional." J. Chem. Theory Comput., 4 (2008) : 1254-1262.

     
     

    T. M. Henderson, B. G. Janesko and G. E. Scuseria "Generalized gradient approximation model exchange holes for range-separated hybrids." J. Chem. Phys., 128 (2008) : 194105.

     
     

    T. M. Henderson, B. G. Janesko, and G. E. Scuseria "Range separation and local hybridization in density functional theory." J. Phys. Chem. A, 112 (2008) : 12530-12542.

     
     

    A. F. Izmaylov and G. E. Scuseria "Efficient evaluation of analytic energy frequencies in hybrid density functional calculations of periodic non-conducting systems." J. Chem Phys., 127 (2007) : 144106.

     
     

    A. F. Izmaylov, V. N. Staroverov, G. E. Scuseria, E. R. Davidson, G. Stoltz, and E. Cances "The effective local potential method: Implementation for molecules and relation to approximate optimized effective potential techniques." J. Chem. Phys., 125 (2007) : 084107.

     
     

    A. F. Izmaylov, V. N. Staroverov, G. E. Scuseria, and E. R. Davidson "Self-consistent effective local potentials." J. Chem. Phys., 127 (2007) : 084113.

     
     

    A. Rusakov, E. Rykova, G. E. Scuseria, and A. Zaitsevskii "Importance of spin-orbit effects on the isomerism path of Au3: an ab initio study." J. Chem. Phys., 127 (2007) : 164322.

     
     

    A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria "Density functionals that are one- and two- but not many-electron self-interaction free: Tests for H2+, He2+, LiH+, and Ne2+." J. Chem. Phys., 126 (2007) : 104102.

     
     

    B. G. Janesko and G. E. Scuseria "Local hybrid functionals based on density matrix products." J. Chem. Phys., 127 (2007) : 164117.

     
     

    D. Jacquemin, E. A. Perpete, O. A. Vydrov, G. E. Scuseria, and C. Adamo "Assessment of long-range corrected functionals performance for n to pi* transitions in organic dyes." J. Chem. Phys., 127 (2007) : 094102.

     
     

    E. N. Brothers, A. F. Izmaylov, A. A. Rusakov, and G. E. Scuseria "On calculating a polymer's enthalpy of formation with quantum chemical methods." J. Phys. Chem. B, 111 (2007) : 13869-13872.

     
     

    G. I. Csonka, O. A. Vydrov, G. E. Scuseria, A. Ruzsinszky, and J. P. Perdew "Diminished gradient dependence of density functionals: Constraint satisfaction and self-interaction correction." J. Chem. Phys., 126 (2007) : 244107.

     
     

    I. Prodan, G. E. Scuseria, and R. L. Martin "Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory." Phys. Rev. B, 76 (2007) : 033101.

     
     

    J. E. Peralta, G. E. Scuseria, and M. J. Frisch "Noncollinear magnetism in density functional calculations." Phys. Rev. B, 75 (2007) : 125119.

     
     

    J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, V. N. Staroverov and J. Tao "Exchange and correlation in open systems of fluctuating electron number." Phys. Rev. A, 76 (2007) : 040501 (R).

     
     

    J. P. Perdew, A. Ruzsinszky, J. Tao, G. I. Csonka, and G. E. Scuseria "One-parameter optimization of a nonempirical meta-generalized gradient approximation for the exchange-correlation energy." Phys. Rev. A, 76 (2007) : 042506.

     
     

    J. Tao, J. P. Perdew, A. Ruzsinszky, G. E. Scuseria, V. N. Staroverov, and G. Csonka "Meta-generalized gradient approximation: nonempirical construction and performance of a density functional." Philos. Mag., 87 (2007) : 1071-1084.

     
     

    J. Uddin and G. E. Scuseria "Theoretical study of ZnO phases using a screened hybrid density functional." Phys. Rev. B, 74 (2006) : 245115.

     
     

    K. N. Kudin and G. E. Scuseria "Converging self-consistent field equations in Quantum Chemistry -- Recent achievements and remaining challenges." Math. Model Num. Anal., 41 (2007) : 281-296.

     
     

    O. A. Vydrov and G. E. Scuseria "Assessment of a long range corrected hybrid functional." J. Chem. Phys., 125 (2006) : 234109.

     
     

    O. A. Vydrov, G. E. Scuseria, and J. P. Perdew "Test of functionals for systems with fractional electron number." J. Chem. Phys., 126 (2007) : 154109.

     
     

    O. Hod, J. E. Peralta, and G. E. Scuseria "Edge effects in finite elongated graphene nanoribbons." Phys. Rev. B, 76 (2007) : 233401.

     
     

    O. Hod, V. Barone, J. E. Peralta, and G. E. Scuseria "Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons." Nano Lett., 7 (2007) : 2295.

     
     

    T. H. Henderson, G. E. Scuseria, and A. Savin "The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals." J. Chem. Phys., 127 (2007) : 221103.

     
     

    A. F. Izmaylov, E. N. Brothers, and G. E. Scuseria "Linear scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems." J. Chem. Phys., 125 (2006) : 224105.

     
     

    A. Izmaylov, G. E. Scuseria, and M. J. Frisch "Efficient evaluation of short-range Hartree-Fock exchange in periodic systems and large molecules." J. Chem. Phys., 125 (2006) : 104103.

     
     

    A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov and G. E. Scuseria "Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals." J. Chem. Phys., 125 (2006) : 194112.

     
     

    A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria "Influence of the exchange screening parameter on the performance of screened hybrid functionals." J. Chem. Phys., 125 (2006) : 224106.

     
     

    B. G. Janesko and G. E. Scuseria "Surface enhanced Raman optical activity of molecules on orientationally averaged substrates: Theory of electromagnetic effects." J. Chem. Phys., 125 (2006) : 124704.

     
     

    C. S. Levin, B. G. Janesko, R. Bardhan, G. E. Scuseria, J. D. Hartgerink, and N. J. Halas "Chain length dependent vibrational resonances in alkanethiol self-assembled monolayers observed on plasmonic nanoparticle substrates." Nano Lett., 6 (2006) : 2617-2621.

     
     

    D. Kasinathan, J. Kunes, K. Koepernik, C. V. Diaconu, R. L. Martin, I. D. Prodan, G. E. Scuseria, N. Spaldin, L. Petit, T. C. Schulthess, and W. E. Pickett "Mott transition of MnO under pressure: A comparison of correlated band theories." Phys. Rev. B, 74 (2006) : 195110.

     
     

    E. N. Brothers and G. E. Scuseria "Parameterization of atomic energies to improve small basis set density functional thermochemistry." J. Chem. Theory Comput., 2 (2006) : 1045-1049.

     
     

    E. N. Brothers, G. E. Scuseria, and K. N. Kudin "Coaxial carbon nanotubes as shielded nanowires." J. Chem. Phys., 124 (2006) : 041101.

     
     

    E. N. Brothers, G. E. Scuseria, and K. N. Kudin "Longitudinal polarizability of carbon nanotubes." J. Phys. Chem. B, 110 (2006) : 12860-12864.

     
     

    E. R. Batista, J. Heyd, R. G. Hennig, B. P. Uberuaga, R. L. Martin, G. E. Scuseria, C. J. Umrigar, and J. W. Wilkins "Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects." Phys. Rev. B, 74 (2006) : 121102(R).

     
     

    H. Nakai, J. Heyd, and G. E. Scuseria "Periodic Boundary Condition calculation using Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional: Electronic structure of anatanase and rutile TiO2." J. Comput. Chem. Jpn., 5 (2006) : 7-18.

     
     

    I. D. Prodan, G. E. Scuseria, and R. L. Martin "Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides." Phys. Rev. B, 73 (2006) : 045104.

     
     

    J. E. Peralta, J. Heyd, G. E. Scuseria, and R. L. Martin "Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional." Phys. Rev. B, 74 (2006) : 073101.

     
     

    J. Uddin, V. Barone, and G. E. Scuseria "Energy storage capacity of polymeric nitrogen." Mol. Phys., 104 (2006) : 745-749.

     
     

    M. T. Butterfield, T. Durakiewicz, J. J. Joyce, I. D. Prodan, G. E. Scuseria, E. Guziewicz, J. A. Sordo, K. N. Kudin, R. L. Martin, A. J. Arko, K. S. Graham, D. P. Moore and L. A. Morales "A comparison of hybrid density functional theory with photoemission of surface oxides of delta plutonium." Surf. Sci., 600 (2006) : 1637-1640.

     
     

    O. A. Vydrov, J. Heyd, A. Krukau, and G. E. Scuseria "Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals." J. Chem. Phys., 125 (2006) : 074106.

     
     

    O. Hod, J. E. Peralta, and G. E. Scuseria "First-principles electronic transport calculations in finite elongated systems: A divide and conquer approach." J. Chem. Phys., 125 (2006) : 114704.

     
     

    O. Vydrov and G. E. Scuseria "A simple method to selectively scale the self-interaction correction." J. Chem. Phys., 124 (2006) : 191101.

     
     

    O. Vydrov, G. E. Scuseria, J. P. Perdew, A. Ruzsinszky, and G. I. Csonka "Scaling down the Perdew-Zunger self-interaction correction in many-electron regions." J. Chem. Phys., 124 (2006) : 094108.

     
     

    P. J. Hay, R. L. Martin, J. Uddin, and G. E. Scuseria "Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional." J. Chem. Phys., 125 (2006) : 034712.

     
     

    P. V. Avramov, B. I. Yakobson, and G. E. Scuseria "Mechanisms of inelastic scattering of low energy protons by C6H6, C60, C6F12 and C60F48 molecules." Physics of the Solid State, 48 (2006) : 177-184.

     
     

    V. Barone, A. Koller, and G. E. Scuseria "Theoretical Nitrogen NMR Chemical Shifts in Octahedral Boron Nitride Cages." J. Phys. Chem. A, 110 (2006) : 10844-10847.

     
     

    V. Barone, J. E. Peralta, J. Uddin, and G. E. Scuseria "Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes." J. Chem. Phys., 124 (2006) : 024709.

     
     

    V. Barone, O. Hod, and G. E. Scuseria "Electronic structure and stability of semiconducting grapheme nanoribbons." Nano Lett., 6 (2006) : 2748-2754.

     
     

    V. N. Staroverov, G. E. Scuseria, J. P. Perdew, E. R. Davidson, and J. Katriel "High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals." Phys. Rev. A, 74 (2006) : 044501.

     
     

    V. N. Staroverov, G. E. Scuseria, and E. R. Davidson "Effective local potentials for orbital-dependent density functionals." J. Chem. Phys., 125 (2006) : 081104.

     
     

    V. N. Staroverov, G. E. Scuseria, and E. R. Davidson "Optimized effective potentials yielding Hartree-Fock energies and densities." J. Chem. Phys., 124 (2006) : 141103.

     
     

    A. F. Izmaylov, L. N. Shchegoleva, G. E. Scuseria, and A. Zaitsevskii "Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartioning many-body perturbation theory." Phys. Chem. Chem. Phys., 7 (2005) : 3933-3937.

     
     

    A. Varela-Alvarez, J. A. Sordo, and G. E. Scuseria "Doping of polyaniline by acid-base chemistry: density functional calculations with periodic boundary conditions." J. Am. Chem. Soc., 127 (2005) : 11318-11327.

     
     

    E. N. Brothers, K. N. Kudin, G. E. Scuseria, and C. W. Bauschlicher, Jr. "Transverse polarizabilities of carbon nanotubes: A Hartree-Fock and density functional study." Phys. Rev. B, 72 (2005) : 033402.

     
     

    I. D. Prodan, J. A. Sordo, K. N. Kudin, G. E. Scuseria, and R. L. Martin "Lattice defects and magnetic ordering in plutonium oxides: A hybrid density functional theory study of strongly correlated materials." J. Chem. Phys., 123 (2005) : 014703.

     
     

    J. E. Peralta, E. R. Batista, G. E. Scuseria,and R. L. Martin "All-electron hybrid density functional calculations on UFn and UCln (n = 1-6)." J. Chem. Theor. Comp., 1 (2005) : 612-616.

     
     

    J. E. Peralta, J. Uddin, and G. E. Scuseria "Scalar relativistic all-electron density functional calculations on periodic systems." J. Chem. Phys., 122 (2005) : 084108.

     
     

    J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin "Energy bandgaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional." J. Chem. Phys., 123 (2005) : 174101.

     
     

    J. I. Melo, M. C. Ruiz de Azua, J. E. Peralta, and G. E. Scuseria "Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation." J. Chem. Phys., 123 (2005) : 204112.

     
     

    J. P. Perdew, A. Ruzsinszky, J. Tao, V. N. Staroverov, G. E. Scuseria, and G. I. Csonka "Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits." J. Chem. Phys., 123 (2005) : 062201.

     
     

    J. Uddin and G. E. Scuseria "Structures and electronic properties of platinum nitride by density functional theory." Phys. Rev. B, 72 (2005) : 035101.

     
     

    J. Uddin, J. E. Peralta, and G. E. Scuseria "Density functional theory study of bulk platinum monoxide." Phys. Rev. B, 71 (2005) : 155112.

     
     

    O. A. Vydrov and G. E. Scuseria "Ionization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density functional theory." J. Chem. Phys., 22 (2005) : 184107.

     
     

    R. H. Contreras, J. E. Peralta, V. Barone, and G. E. Scuseria "Theoretical NMR nJ(C,C) scalar couplings as probes to study diamagnetic ring currents in fullerenes." Adv. Quantum Chem., 48 (2005) : 127-139.

     
     

    S. N. Maximoff, J. E. Peralta, V. Barone, and G. E. Scuseria "Assessment of density functionals for predicting one-bond carbon-hydrogen NMR spin-spin coupling constants." J. Chem. Theor. Comp., 1 (2005) : 541-545.

     
     

    S. S. Iyengar, H. B. Schlegel, G. E. Scuseria, J. M. Millam, and M. J. Frisch "Comment on: Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories [J. Chem. Phys. 121, 11542 (2004)]." J. Chem. Phys., 123 (2005) : 027101.

     
     

    V. Barone, J. E. Peralta, M. Wert, J. Heyd, and G. E. Scuseria "Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes." Nano Lett., 5 (2005) : 1621-1624.

     
     

    V. Barone, J. E. Peralta, and G. E. Scuseria "Optical transitions in metallic single-walled carbon nanotubes." Nano Lett., 5 (2005) : 1830-1833.

     
     

    E. F. C. Byrd, G. E. Scuseria, and C. F. Chabalowski "An ab initio study of solid nitromethane, HMX, RDX, an CL20: Successes and failures of DFT." J. Phys. Chem. B, 108 (2004) : 13100-13106.

     
     

    E. R. Batista, R. L. Martin, P. J. Hay, J. E. Peralta, and G. E. Scuseria "Density functional investigations of the properties and thermodynamics of UF6 and UF5 using valence-electron and all-electron approaches." J. Chem. Phys., 121 (2004) : 2144-2150.

     
     

    G. Scalmani, V. Barone, K. N. Kudin, C. S. Pomelli, G. E. Scuseria, and M. J. Frisch "Achieving linear scaling computational cost for the polarizable continuum model of solvation." Theor. Chem. Acc., 111 (2004) : 90-100.

     
     

    H. F. Bettinger, B. I. Yakobson, and G. E. Scuseria "Structural models of fluorine-graphite intercalation compounds from density functional theory." J. Phys. Chem. A, 108 (2004) : 3016-3018.

     
     

    J. E. Peralta and G. E. Scuseria "Relativistic all-electron self consistent hybrid density functional calculations including scalar and spin-orbit effects." J. Chem. Phys., 120 (2004) : 5875-5881.

     
     

    J. E. Peralta, V. Barone, G. E. Scuseria, and R. H. Contreras "Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C70." J. Am. Chem. Soc., 126 (2004) : 7428-7429.

     
     

    J. Heyd and G. E. Scuseria "Assessment and validation of a screened Coulomb hybrid density functional." J. Chem. Phys., 120 (2004) : 7274-7280.

     
     

    J. Heyd and G. E. Scuseria "Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional." J. Chem. Phys. (2004) : 1187-1192.

     
     

    J. P. Perdew, J. Tao, V. N. Staroverov and G. E. Scuseria "Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional." J. Chem. Phys., 120 (2004) : 6898-6911.

     
     

    K. N. Kudin, and G. E. Scuseria "Revisiting infinite lattice sums with the periodic Fast Multipole Method." J. Chem. Phys., 121 (2004) : 2886-2890.

     
     

    O. A. Vydrov and G. E. Scuseria "Effect of the Perdew-Zunger self-interaction correction on the thermochemical performance of approximate density functionals." J. Chen. Phys., 121 (2004) : 8187-8193.

     
     

    O. V. Yazyev, E. N. Brothers, K. N. Kudin, and G. E. Scuseria "A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems." J. Chem. Phys., 121 (2004) : 2553-2557.

     
     

    P. V. Avramov, B. I. Yakobson, and G. E. Scuseria "Effect of carbon-lattice defects on the electronic structure of single-wall carbon nanotubes." Phys. Solid State, 46 (2004) : 1168-1172.

     
     

    R. Pino and G. E. Scuseria "Importance of chain-chain interactions on the band gap of trans-polyacetylene as predicted by second order perturbation theory." J. Chem. Phys., 121 (2004) : 8113-8119.

     
     

    R. Pino and G. E. Scuseria "Laplace-transformed diagonal Dyson correction to quasiparticle energies in periodic systems." J. Chem. Phys., 121 (2004) : 2553-2557.

     
     

    S. N. Maximoff and G. E. Scuseria "Nuclear magnetic resonance shielding tensors calculated with kinetic energy density-dependent exchange-correlation functionals." Chem. Phys. Lett., 390 (2004) : 408-412.

     
     

    S. N. Maximoff, M. Ernzerhof, and G. E. Scuseria "Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional." J. Chem. Phys., 120 (2004) : 2105-2109.

     
     

    V. Barone and G. E. Scuseria "Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: Beyond the local density approximation." J. Chem. Phys., 121 (2004) : 10376-10379.

     
     

    V. Barone, J. Heyd and G. E. Scuseria "Interaction of atomic hydrogen with single-walled carbon nanotubes: A density functional theory study." J. Chem. Phys., 120 (2004) : 7169-7173.

     
     

    V. Barone, J. Heyd, and G. E. Scuseria "Effect of oxygen chemisorption on the energy band gap of a chiral semiconducting single-walled carbon nanotube." Chem. Phys. Lett., 389 (2004) : 289-292.

     
     

    V. N. Staroverov, G. E. Scuseria, J. P. Perdew, J. Tao, E. R. Davidson "Energies of isoelectronic atomic ions from a successful meta-generalized gradient approximation and other density functionals." Phys. Rev. A, 70 (2004) : 012502.

     
     

    V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew "Tests of a ladder of density functionals for bulk solids and surfaces." Phys. Rev. B, 69 (2004) : 075102.

     
     

    E. Cances, K.N. Kudin, G.E. Scuseria and G., Turinici "Quadratically convergent algorithm for fractional occupation numbers." J. Chem. Phys., 118 (2003) : 5364-5368.

     
     

    H.F. Bettinger, B.I. Yakobson, and G.E. Scuseria "Scratching the surface of Buckminsterfullerene: The barriers for Stone-Wales transformation through symmetric and asymmetric transition states." J. Am. Chem. Soc., 125 (2003) : 5572-5580.

     
     

    J. Heyd, G. E. Scuseria, and M. Ernzerhof "Hybrid functionals based on a screened Coulomb potential." J. Chem. Phys., 118 (2003) : 8207-8215.

     
     

    J. Heyd, G. E. Scuseria, and M. Ernzerhof "Hybrid functionals based on a screened Coulomb potential." J. Chem. Phys., 118 (2003) : 8207-8215.

     
     

    J. Jaramillo, M. Ernzerhof, and G.E. Scuseria "Local hybrid functionals." J. Chem. Phys., 118 (2003) : 1068-1073.

     
     

    J. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria "Climbing the density-functional ladder: Nonempirical metageneralized gradient approximation designed for molecules and solids." Phys. Rev. Lett., 91 (2003) : 146401-1 - 146401-4.

     
     

    J.E. Peralta, G.E. Scuseria, J.R. Cheeseman, and M.J. Frisch "Basis set dependence of NMR spin-spin couplings in density functional theory calculations." Chem. Phys. Lett., 375 (2003) : 452-458.

     
     

    P. Constans and G.E. Scuseria "The Laplace transform perturbative triples correction ansatz." Coll. Czech. Chem. Comm., 68 (2003) : 357-373.

     
     

    P.V. Avramov, K.N. Kudin, and G.E. Scuseria "Single Wall Carbon Nanotubes Density of States: Comparison of Experiment and Theory." Chem. Phys. Lett., 370 (2003) : 597-601.

     
     

    S. Goedecker and G.E. Scuseria "Linear scaling electronic structure methods in chemistry and physics." Comp. Sci. Eng., 5 (2003) : 14-21.

     
     

    S.S. Iyengar, H.B. Schlegel, G.A. Voth, J.M. Millam, G.E. Scuseria, and M.J. Frisch "Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. IV. Formal analysis of the fictitious mass tensor, the commutator of the Hamiltonian and density matrix, and the nuclear forces." Israel J. Chem, 42 (2003) : 191-202.

     
     

    T. Dumitica, H.F. Bettinger, G.E. Scuseria, and B.I. Yakobson "Thermodynamics of yield in boron nitride nanotubes." Phys. Rev. B, 68 (2003) : 085412-1 - 085412-8.

     
     

    X. Li, J.M. Millam, G.E. Scuseria, M.J. Frisch, and H.B. Schlegel "Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations." J. Chem. Phys., 119 (2003) : 7651-7658.

     
     

    Y. Imamura and G.E. Scuseria "A new correlation functional based on a transcorrelated Hamiltonian." J. Chem. Phys., 118: 2464-2469.

     
     

    Bettinger, H. F., Rabuck, A, Scuseria, G., Wang, N. X., Lithosh, V. A., Saini, R. K., Billups, W.E. "Pathways for the thermally induced dehydrogenation of C60H2,." Chem. Phys. Lett, 360 (2002) : 509-514.

     
     

    Bettinger, H.F., Dumitrica, T., Scuseria, G., Yakobson, B. "Mechanically induced defects and strength of BN nanotubes." Phys. Rev. B, 65 (2002) : 041406.

     
     

    Bettinger, H.F., Kudin, K.N., Scuseria, G. "Thermochemistry of fluorinated single wall carbon nanotubes." J. Am. Chem. Soc., 123 (2001) : 12849-12856.

     
     

    Fahlman, B.D., Daniels, A. D., Scuseria, G., Barron, A. "An Investigation of the reaction of [RGa(?Y3-Te)]4 with O2, SO2, and SeO2 using a combination of experiment and density functional theory,." J. Chem. Soc (2001) : 3239-3241.

     
     

    Imamura,I, Scuseria, G., Martin, R.M. "A new correlation functional based on analysis of the Cole-Salvetti functional." J. Chem. Phys, 116 (2002) : 6458-6467.

     
     

    Improta, R., Kudin, K.N., Scuseria, G., Barone, V. "Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions." J. Am. Chem. Soc., 124 (2002) : 113-120.

     
     

    Iyengar, S. S., Schlegel, H.G., Millam, J. M., Voth, G. A., Scuseria, G., Frisch, M. J. "Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. II. Generalizations based on Mass-weighting, Idempotency, Energy Conservation,and Choice of Initial Conditions." J. Chem. Phys, 115 (2001) : 10291-10302.

     
     

    Kudin, K.N., Scuseria, G., Cances, E. "A black box self-consistent field convergence algorithm: One step closer." J. Chem. Phys, 116 (2002) : 8255-8261.

     
     

    Kudin, K.N., Scuseria, G., Martin, R.L. "Hybrid density functional theory and the Insulating gap of UO2." Phys. Rev. Lett., 89 (2002) : 266402-4.

     
     

    Maximoff, S. N., Ernzerhof, M., Scuseria, G. "Functionals of the square kinetic energy density." J. Chem. Phys., 117 (2002) : 3074-3080.

     
     

    Maximoff, S.N., Ernzerhof, M, Scuseria, G. "Functionals of quantities other than the electron density: Approximations to the exchange energy." J. Chem. Phys, 116 (2002) : 3980-3985.

     
     

    Pino, R., Scuseria, G. "Purification of the first-order density matrix using steepest descent and Newton-Rapson methods." Chem. Phys. Lett, 360 (2002) : 117-122.

     
     

    Schlegel, H. B., Iyengar, S.S., Li, X., Millam, M., Voth, G.A., Scuseria, G., Frisch, M.J. "Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics." J. Chem. Phys., 117 (2002)

     
     

    Staroverov, V.N., Scuseria, G. "Assessment of simple exchange-correlation energy functionals of the one-particle density matrix." J. Chem. Phys., 117 (2002) : 2489-2495.

     
     

    Staroverov, V.N., Scuseria, G. "Optimization of density matrix functionals by the Hartree-Fock-Bogoliubov method." J. Chem. Phys., 117 (2002) : 11107-11112.

     
     

    Yazyev, O. V., Kudin, K. N., Scuseria, G. "Efficient algorithm for band connectivity resolution." Phys. Rev. B, 65 (2002) : 205117.

     
     

    H. B. Schlegel, J. M. Millam, S.S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch "Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals." J. Chem. Phys., 114 (2001) : 9758-9763.

     
     

    J. A. Azamar-Barrios, T. J. S. Dennis, S. Sadhukan, H. Shinohara, G. E. Scuseria, and Alain Penicaud "Characterization of six isomers of [84] fullerene C84 by electrochemistry, electron spin resonance spectroscopy and molecular energy levels calculations." J. Phys. Chem. A, 105 (2001) : 4627-4632.

     
     

    J. Nossal, R. J. Saini, A. K. Sadana, H. F. Bettinger,. L. B. Alemany, G. E. Scuseria, W. E. Billups, M. Saunders, A. Khong, and R. Weisemann "Formation, isolation, spectroscopic properties, and calculated properties of some isomers of C60H36." J. Am. Chem. Soc., 123 (2001) : 8482-8495.

     
     

    K. N. Kudin, G. E. Scuseria, and B. H. Schlegel "The redundant internal coordinate algorithm for optimization of periodic systems." J. Chem. Phys, 114 (2001) : 2919-2923.

     
     

    K. N. Kudin, G. E. Scuseria, and B. I. Yakobson "C2F, BN and C nano-shell elasticity by ab initio computations." Phys. Rev. B, 64 (2001) : 235406.

     
     

    K.N. Kudin, H.F. Bettinger, and G.E. Scuseria "Fluorinated Single-Wall Nanotubes." Phys. Rev. B, 63 (2001) : 045413 [1-8].

     
     

    P. Y. Ayala, K. N. Kudin, and G. E. Scuseria "Atomic Orbital Laplace transformed MP2 theory for periodic systems." J. Chem. Phys., 115 (2001) : 9698-9707.

     
     

    R. Importa, V. Barone, K. N. Kudin, and G.E. Scuseria "The confomational behavior of polyglycine as predicted by a Gaussian orbital density functional model with periodic boundary conditions." J. Chem. Phys., 114 (2001) : 2541-2549.

     
     

    R. Improta, V. Barone, K. N. Kudin, and G. E. Scuseria "Structure and conformational behavior of bipolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-aminoisobutiric acid in vacuo." J. Am. Chem. Soc., 123 (2001) : 3311-3322.

     
     

    S. N. Maximoff and G. E. Scuseria "Exchange energy functionals based on the full fourth order density matrix expansion." J. Chem. Phys., 114 (2001) : 10591-10597.

     
     

    S. S. Iyengar, H. B. Schlegel and J.M. Milliam, G. A. Voth, G. E. Scuseria, and M. J. Frish "Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions." J. Chem. Phys., 115 (December 8, 2001) : 10291-10302.

     
     

    S. S. Iyengar, M. Ernzerhof, and G. E. Scuseria "The challenge of creating accurate and effective kinetic energy functionals." Phys. Rev. A, 63 (2001) : 052508[1-8].

     
     

    A. D. Daniels and G. E. Scuseria "Converging difficult SCF cases with conjugate gradient density matrix search." Phys. Chem. Chem. Phys., 2 (2000) : 2173-2176.

     
     

    A. D. Daniels, G .E. Scuseria, O. Farkas and B. H. Schlegel "Geometry Optimization of Kringle 1 of Plasminogen Using the PM3 Semiempirical Method." Int. J. Quantum Chem., 77 (2000) : 82-89.

     
     

    A. D. Daniels, G .E. Scuseria, O. Farkas and B. H. Schlegel "Geometry Optimization of Kringle 1 of Plasminogen Using the PM3 Semiempirical Method." Int. J. Quantum Chem., 77 (2000) : 82-89.

     
     

    A. D. Rabuck and G. E. Scuseria "Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures." Theor. Chem. Acc, 104 (2000) : 439-444.

     
     

    C. Adamo, M. Ernzerhof and G.E. Scuseria "The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional." J. Chem. Phys, 112 (2000) : 2643-2649.

     
     

    C. Adamo, M. Ernzerhof and G.E. Scuseria "The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional." J. Chem. Phys, 112 (2000) : 2643-2649.

     
     

    J. D. DeSain, P. Y. Hung, R. I. Thompson, G. P. Glass, G. E. Scuseria and R. F. Curl "Kinetics of the reaction of propargyl radical with nitric oxide ." J. Phys. Chem. A, 104 (2000) : 3356-3363.

     
     

    J. Jaramillo and G. E. Scuseria "Assessment of the VSXC functional for the evaluation of excitation energies through time-dependent density functional theory." Theor. Chem. Acct, 105 (2000) : 62-67.

     
     

    K. N. Kudin and G. E. Scuseria "An efficient finite field approach for calculating static electric polarizabilities of periodic systems." J. Chem. Phys., 113 (2000) : 7779-7785.

     
     

    K. N. Kudin and G. E. Scuseria "Linear Scaling Density Functional Theory with Gaussian Orbitals and Periodic Boundary Conditions: Efficient Evaluation of Energy and Forces via the Fast Multipole Method." Phys. Rev. B, 61 (2000) : 16440-16453.

     
     

    K. Nemeth and G. E. Scuseria "Linear Scaling Density Matrix Search Based on Sign Matrices." J. Chem. Phys., 113 (2000) : 6035-6041.

     
     

    K.N. Kudin and G.E. Scuseria "Analytic Stress Tensor with the Periodic Fast Multipole Method." Phys. Rev. B, 61 (2000) : 5141-5146.

     
     

    K.N. Kudin and G.E. Scuseria "Analytic Stress Tensor with the Periodic Fast Multipole Method." Phys. Rev. B, 61 (2000) : 5141-5146.

     
     

    M. Enrzerhof and G. E. Scuseria "Perspective on Inhomogeneous Electron Gas by Pierre Hohenberg, Walter Kohn." Theo. Chem. Acc. , 103 (2000) : 259-262.

     
     

    M. Ernzerhof and G. E. Scuseria "The slowly varying non-interacting electron gas in terms of its kinetic energy density." J. Chem. Phys., 112 (2000) : 5270-5274.

     
     

    P. Y. Ayala and G. E. Scuseria "Atom-Pair Partitioning of the Correlation Energy." Chem. Phys. Lett., 322 (2000) : 213-218.

     
     

    P. Y. Ayala and G. E. Scuseria "Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interaction in crystalline urea as an example." J. Comp. Chem., 21 (2000) : 1524-1531.

     
     

    S. S. Iyengar, G. E. Scuseria and A. Savin "Bounding the extrapolated correlation energy using Pade approximants." Int. J. Quantum Chem., 79 (2000) : 222-234.

     
     

    A. D. Daniels and G. E. Scuseria "What is the Best Alternative to the Hamiltonian Diagonalization in Large Scale Semiempirical Calculations?." J. Chem. Phys. , 110 (1999) : 1321-1328.

     
     

    A. D. Daniels and G. E. Scuseria "What is the Best Alternative to the Hamiltonian Diagonalization in Large Scale Semiempirical Calculations?." J. Chem. Phys. , 110 (1999) : 1321-1328.

     
     

    A. D. Rabuck and G. E. Scuseria "Assessment of recently developed density functionals for the calculation of enthalpies of formation in challenging cases." Chem. Phys. Lett., 309 (1999) : 450-456.

     
     

    A. D. Rabuck and G. E. Scuseria "Improving SCF Convergence by Varying Occupation Numbers." J. Chem. Phys , 110 (1999) : 695-700.

     
     

    A. D. Rabuck and G. E. Scuseria "Improving SCF Convergence by Varying Occupation Numbers." J. Chem. Phys , 110 (1999) : 695-700.

     
     

    C. Adamo, G. E. Scuseria, and V. Barone "Accurate Excitation Energies from Time Dependent Density Functional Theory: Assessing the PBE0 Model." J. Chem. Phys., 111 (1999) : 2889-2899.

     
     

    G. E. Scuseria "Linear Scaling Density Functional Calculations with Gaussian Orbitals." J. Phys. Chem. A, 103 (1999) : 4782-4790.

     
     

    G. E. Scuseria and P. Y. Ayala "Linear Scaling Perturbation and Coupled Cluster Theories in the Atomic Orbital Basis." J. Chem. Phys., 111 (1999) : 8330-8343.

     
     

    J. Jaramillo and G. E. Scuseria "Performance of a kinetic energy density dependent functional (VSXC) in predicting vibrational frequencies." Chem. Phys. Lett., 312 (1999) : 269-276.

     
     

    K. F. Kelly, I. W. Chiang, E. T. Mickelson, R. H. Hauge, J. L. Margrave, X. Wang, G. E. Scuseria, C. Radloff, and N. J. Halas "Insight into the mechanism of sidewall functionalization of single-wall nanotubes: an STM study." Chem. Phys. Lett. , 313 (1999) : 445-450.

     
     

    K. N. Kudin and G. E. Scuseria "Range Definitions for Gaussian Type Charge Distributions in Fast Multipole Methods." J. Chem. Phys., 111 (1999) : 2351-2356.

     
     

    M. Ernzerhof and G. E. Scuseria "Assessment of the Perdew-Burke-Ernzenhof Exchange-Correlation Functional." J. Chem. Phys, 110 (1999) : 5029-5036.

     
     

    M. Ernzerhof and G. E. Scuseria "Kinetic Energy Density Dependent Approximations to the Exchange Energy." J. Chem. Phys., 111 (1999) : 911-915.

     
     

    P. Y. Ayala and G. E. Scuseria "Linear Scaling MP2 Theory in the Atomic Orbital Basis for Large Molecules." J. Chem. Phys., 110 (1999) : 3660-3671.

     
     

    P. Y. Ayala and G. E. Scuseria "Linear Scaling MP2 Theory in the Atomic Orbital Basis for Large Molecules." J. Chem. Phys., 110 (1999) : 3660-3671.

     
     

    P. Y. Ayala, G. E. Scuseria, and A. Savin "Extrapolating the Correlation Energy." Chem. Phys. Lett., 307 (1999) : 227-234.

     
     

    S. Portman, J. M. Galbraith, H. F. Schaefer, G. E. Scuseria, and H. P. Luthi "Some New Structures of C28." Chem. Phys. Lett, 301 (1999) : 98-104.

     
     

    S. Portman, J. M. Galbraith, H. F. Schaefer, G. E. Scuseria, and H. P. Luthi "Some New Structures of C28." Chem. Phys. Lett, 301 (1999) : 98-104.

     
     

    S. Sadhukhan, D. Munoz, C. Adamo, and G. E. Scuseria "Predicting Proton Transfer Barriers with Density Functional Methods." Chem. Phys. Lett., 306 (1999) : 83-87.

     
     

    A. D. Boese and G. E. Scuseria "The C2 Fragmentation Energy of C60 Revisited: Theory Disagrees with Most Experiments." Chem. Phys. Lett., 294 (1998) : 233-236.

     
     

    K. N. Kudin and G. E. Scuseria "A Fast Multipole Algorithm for the Efficient Treatment of the Coulomb Problem in Electronic Structure Calculations of Periodic Systems with Gaussian Orbitals." Chem. Phys. Lett., 289 (1998) : 611-616.

     
     

    K. N. Kudin and G. E. Scuseria "A Fast Multipole Method for Periodic Systems with Arbitrary Unit Cell Geometries." Chem. Phys. Lett., 283 (1998) : 61-68.

     
     

    K. R. Bates and G. E. Scuseria "Why are Buckyonions Round?." Theor. Chem. Acc., 99 (1998) : 29-33.

     
     

    K. R. Bates, A. D. Daniels and G. E. Scuseria "Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations." J. Chem. Phys., 109 (1998) : 3308-3312.

     
     

    M. Nunez Regueiro, L. Marques, J.-L. Hodeau, C. H. Xu and G. E. Scuseria "Polymerized Fullerene Structures, Experiments and Theory."  (1998)

     
     

    R. E. Stratmann, G. E. Scuseria, and M. J. Frisch "A Density Functional Study of the Infrared Vibrational Spectrum of C70." J. Raman Spec., 29 (1998) : 483-487.

     
     

    R. E. Stratmann, G. E. Scuseria, and M. J. Frisch "An Efficient Implementation of Time Dependent Density Functional Theory for the Calculation of Excitation Energies of Large Molecules." J. Chem. Phys., 109 (1998) : 8218-8224.

     
     

    T. Van Voorhis and G. E. Scuseria "A Novel Form for the Exchange-Correlation Energy Functional." J. Chem. Phys., 109 (1998) : 400-410.

     
     Book chapters
     

    A. F. Izmaylov and G. E. Scuseria "Laplace Transform Second Order Møller-Plesset Methods in the Atomic Orbital basis for Periodic Systems." Chapter 1 in Accurate Condensed-Phase Quantum Chemistry "Computation in Chemistry" Series, (2010)

     
     

    C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria "Computing technologies, theories, and algorithms. The making of 40 years and more of theoretical and computational chemistry." Theory and Applications of Computational Chemistry: The First 40 years (2005)

     
     

    G. E. Scuseria and V. N. Staroverov "Development of approximate exchange-correlation functionals." Theory and Applications of Computational Chemistry: The First 40 years (2005)

     
     

    J. Tao, J. P. Perdew, A. Ruzsinszky, G. E. Scuseria, V. N. Staroverov, and G. Csonka "Meta-generalized gradient approximation: Construction and performance of a nonempirical density functional." Electron Correlations and Material Properties (2005)

     
     

    R. G. A. R. Maclagan and G. E. Scuseria "Ab Initio Calculations on Met-Cars: A Comparison of Different Levels of Theory on Model Compounds." Advances in Metal and Semiconductor Clusters, 4 (1998) : 253-261.

     
    Presentations
     Invited Talks
     

    Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals, ACS National Meeting, Symposium in honor of Richard Martin – Tackling the Challenging Electronic Structure of Actinides, San Diego, CA, 13-17 March 2016

     
     

    New Vistas on the Strong Correlation Problem, Elli Polak Lecture I, Technion, Israel, 31 March 2016

     
     

    New vistas on the strong correlation problem, Molecular Electronic Structure Workshop (MESBA), Buenos Aires, Argentina, 19-23 September 2016

     
     

    New vistas on the strong correlation problem, 1st USTC-FHI Frontiers of Advanced Electronic Structure Methods, Hefei, China, 14-18 June 2016

     
     

    New vistas on the strong correlation problem, ISTCP-IX Electronic Structure Symposium, Grand Forks, ND, 17-22 July 2016

     
     

    New vistas on the strong correlation problem, Theory and Applications of Computational Chemistry (TACC), Seattle, WA, 28 August-2 September 2016

     
     

    New vistas on the strong correlation problem: symmetry projected CC theory, LUEST Workshop, Telluride, CO, 1-5 June 2016

     
     

    Polynomial Similarity Transformation Theory, Sanibel Symposium, St Simons Island, GA, 14-19 February 2016

     
     

    Recent Advances in the Quantum Simulation of Materials, Elli Polak Lecture I, Technion, Israel, 29 March 2016

     
     

    A quantum chemistry view of the strong correlation problem, Lise Meitner Minerva Award Lecture, Tel Aviv University, Israel, 3 May 2015.

     
     

    Can single reference coupled cluster theory describe static correlation? Advances in electronic structure theory: Celebrating the contributions of Andreas Savin Paris, 27-29 April 2015.

     
     

    Can single-reference coupled cluster describe static correlation? New Frontiers in Electron Correlation, TSRC Workshop, Telluride, 27-31 July 2015

     
     

    Can single-reference coupled cluster describe static correlation? Pair-CCD for large systems, ACS National Meeting – PHYS Division: Electronic Structure Methods for Large Systems, Boston, 16-20 August 2015.

     
     

    Electronic Structure Theory: Present & Challenges, Assessing the Future of Physical Chemistry, Berlin-Dahlen, Harnack-Haus, 28-30 September 2015.

     
     

    Low cost generalized coupled cluster models for strong and weak correlations, Near Degenerate Systems in Nuclear Structure and Quantum Chemistry, CEA Saclay, France, 30 March – 3 April, 2015.

     
     

    Novel coupled cluster approaches for strong correlations, Methods and Algorithms in Electronic Structure Theory, Ringberg Castle of the Max Planck Society, Germany, 3-6 June 2015.

     
     

    Novel coupled cluster approaches for strongly correlated electrons, Institute for Theoretical Chemistry, University of Stuttgart, 12 November 2015.

     
     

    Novel coupled cluster approaches for strongly correlated electrons, Karlsruhe Institute of Technology, Institut für Physikalische Chemie, Abteilung für Theoretische Chemie, 13 November 2015.

     
     

    Novel coupled cluster approaches for weak and strong correlations, Seminar at Weizmann Institute of Science, Rehovot,  Israel, 1 May 2015.

     
     

    Novel coupled cluster methods, Novel Computational Methods for Quantitative Electronic Structure Calculations, Kobe, Japan, 16-20 June 2015.

     
     

    The strong correlation problem: a quantum chemistry perspective, New Frontier of Numerical Methods for Many Body Correlations, University of Tokyo, Japan, 18-21 February 2015.

     
     

    The strong correlation problem: a quantum chemistry perspective, EPFL Distinguished Lecture, Lausanne, Switzerland, 14 January 2015.

     
     

    The strong correlation problem: a quantum chemistry perspective, Geneva Chemistry and Biochemistry Days, University of Geneva, Switzerland, 15-16 January 2015.

     
     

    The strong correlation problem: a quantum chemistry perspective, Caltech Chemical Physics Seminar, 27 January 2015.

     
     

    "Projected Hartree-Fock energy gradients and applications," ACS National Meeting, COMP Division, San Francisco, California, 4 August 2014.

     
     

    "Status of DFT and recent progress in low-polynomial cost wavefunction methods," Gordon Research Conference on Computational Chemistry, Vermont, 20-24 July 2014.

     
     

    "Strong correlations via symmetry breaking and restoration," ACS National Meeting, PHYS Division, The Future of Computational Chemistry, San Francisco, California,  4 August 2014.

     
     

    "Symmetry Breaking & Restoration applied to the Hubbard Model," Simons Foundation, New York City, New York, 3-4 September 2014.

     
     

    "Unconventional coupled cluster theories for strong and weak correlations," Computational Challenges in Nuclear and Many-Body Physics, NORDITA, Stockholm, Sweden, 22-29 September 2014.

     
     

    "Unconventional coupled cluster theories for strong and weak correlations," International Conference on Theoretical and High Performance Computational Chemistry 2014, Beijing, China, 14-18 September 2014.

     
     

    "Accurate excited states via multi component projected Hartree-Fock theory," TSRC workshop, Telluride, Colorado, 14-18 July 2014.

     
     

    "Quantum embedding & low polynomial cost wavefunction methods," Current Topics in Theoretical Chemistry, Nha Trang, Vietnam, 25-29 August 2014.

     
     

    "Unconventional coupled cluster theories for strong and weak correlations," CECAM workshop, Lausanne, Switzerland, 17-20 June 2014.

     
     

    "Unconventional coupled cluster theories for strong and weak correlations," LUEST, Telluride, Colorado, 1-5 June 2014.

     
     

    "Computational Quantum Chemistry: Helping Experiment Design Novel Nonlinear Optical Materials," 5th International Chemistry Conference, Abha, Saudi Arabia, 24-29 April 2014.

     
     

    "Quantum embedding with symmetry breaking and restoration: A first principles wavefunction approach to materials modelling," Department of Chemistry, University of Chicago, Chicago, Illinois,  3 February 2014.

     
     

    "Quantum embedding with symmetry breaking and restoration: A quantum chemistry approach to molecular and materials modelling," Moses Gomberg Lecture, University of Michigan, Ann Arbor, Michigan, 4 April 2014.

     
     

    "Intermolecular Interactions via Projected Hartree-Fock plus Density Functional Theory." 245th ACS Tschumper/van Voorhis non Covalent Workshop, New Orleans, Louisiana. (April 7-11, 2013)

     
     

    "Orbital Functional from Wavefunction Theory." DFT 2013 Conference, Durham, England. (September 9-13, 2013)

     
     

    "Orbital Functionals from Wavefunction Theory." DFT & TDDFT Conference, Berlin, Germany. (July 2-5, 2013)

     
     

    "Projected Hartree-Fock Thoery: A Low Cost Alternative to Multi-reference Wavefunction Methods." DOE Cayalysis Workshop - University of California - Santa Barbara, Santa Barbara, California. (August 28-30, 2013)

     
     

    "Symmetries, degeneracies and strong correlation." New Frontiers Workshop - Telluride Reseach Center, Telluride, Colorado. (June 16-20, 2013)

     
     

    "Symmetry Breaking & Restoration." Molecular Quantum Mechanics Conference - Bartlett/Luthi, Lugano, Switzerland. (June 2-7, 2013)

     
     

    "Symmetry Breaking & Restoration." Tsinghua University Theochem Conference, Beijing, China. (May 15-20, 2013)

     
     

    "Symmetry Breaking & Restoration." STC 2013 Conference, Erlangen, Germany. (September 22-26, 2013)

     
     

    "Symmetry Breaking & Restoration." Margrave Lecture, Rice University. (April 26, 2013)

     
     

    "Symmetry Breaking & Restoration." Institute of Nuclear Theory, Seattle, Washington. (April 1-5, 2013)

     
     

    "Symmetry Breaking & Restoration." Institute for Computational Molecular Science - Temple University, Philadelphia, Pennsylvania. (October 17-18, 2013)

     
     

    "Symmetry Breaking & Restoration." ISTCP 8 Conference, Budapest, Hungary. (August 25-27 2013)

     
     

    "Symmetry Breaking & Restoration." MIT/Harvard/BU Theoretical Chemistry Lecture, Boston, Massachusetts. (February 26-28, 2013)

     
     

    "Symmetry breaking and restoration in electronic structure theory." Miller Fest 2012, University of California, Berkeley, California. (January 9-12, 2013)

     
     

    "Broken Symmetries and RPA." CECAM Workshop: Towards First-Principles Description of van der Waals Interactions in Complex Materials, Lausanne, Switzerland. (October 15-19, 2012)

     
     

    "Projected Hartree-Fock Theory." ACS National Meeting, Symposium Honoring Berny Schlegel, Philadephia, PA. (March 25-29, 2012)

     
     

    "Projected Hartree-Fock and beyond: Is there a VB connection?." Valence Bond Workshop, Paris, France. (July 16-20, 2012)

     
     

    "Projected Quasiparticle Theory." TACC, Pavia, Italy. (September 2-7, 2012)

     
     

    "Projected quasiparticle theory." ACS National Meeting, Symposium Honoring Weitao Yang,, San Diego, California. (March 25-29, 2012)

     
     

    "Screened Hybrids and RPA." Army Research Office Dispersion Workshop, University of Delware, Newark, Delaware. (August 1-3, 2012)

     
     

    "Symmetry Breaking & Restoration." ACS National Meeting, Division of Physical Chemistry, Philadelphia, PA. (March 25-29, 2012)

     
     

    "Symmetry Breaking & Restoration." Southwest Theoretical Chemistry Conference, Texas A&M University, College Station, Texas. (October 26-28, 2012)

     
     

    "Symmetry Breaking & Restoration." Seminar, LA-SIGMA, Tulane University, New Orleans, Louisiana. (December 5, 2012)

     
     

    "Symmetry Breaking & Restoration." TSRC Workshop: LUEST 2012, Telluride, Colorado. (June 19-22, 2012)

     
     

    "Symmetry Breaking & Restoration." ICQC, Boulder, Colorado. (June 25-30, 2012)

     
     

    "Symmetry Breaking & Restoration." Workshop on Theoretical Chemistry: Atoms, molecules and solids: models and concepts, Kathmandu, Nepal. (April 30 - May 4, 2012)

     
     

    "Symmetry Breaking & Restoration." Condensed Matter Colloquium, Los Alamos National Laboratory, Los Alamos, New Mexico. (November 14, 2012)

     
     

    "Symmetry Breaking & Restoration." Scrocco Colloquium, Universita di Pisa, Pisa, Italy. (October 19, 2012)

     
     

    "Symmetry breaking and restoration for strong correlation." Electronic Structure Theory for Strongly Correlated Systems, Palermo, Italy. (May 30 - June 1, 2012)

     
     

    "Symmetry breaking and restoration in electronic structure theory." DPG, Frontiers of Electronic Structure Theory: Strong Correlations from First Principles, Berlin, Germany. (March 25-30, 2012)

     
     

    "Symmetry breaking and restoration in electronic structure theory." MINI 2012, Barceona, Spain. (January 12-14, 2012)

     
     

    "Theoretical and Computational Methods for Materials Design." Materials Research Society, San Francisco. (April 9-13, 2012)

     
     

    "Theoretical and Computational Methods for Materials Design." Lebanese American University, Beirut, Lebanon. (June 8, 2012)

     
     

    " Strong Correlations from Constrained Mean-Field Approaches." ISTCP 2011, Waseda University, Tokyo, Japan. (September 3-7, 2011)

     
     

    "Accurate Theoretical Approaches for Studying the Chemistry of Actinides and Other Heavy Atoms." DOE Heavy Elements Contractor’s Meeting, Baltimore, Maryland. (April 27-28, 2011)

     
     

    "Constrained mean-field approaches for describing strong correlations,." ACS National Meeting, PHYS: Fragment and Local Orbital Methods, Anaheim, California. (March 29-31, 2011)

     
     

    "Number and fully spin-projected (VAP) HFB method applied to electronic structure problems." Symmetry Restoration Workshop, CEA, Paris-Saclay, Paris, France. (September 12-15, 2011)

     
     

    "Projected Quasiparticle Theory." Electronic Structure 2011, University of Pennsylvania, Philadelphia, Pennsylvania. (June 6-7, 2011)

     
     

    "Projected Quasiparticle Theory." CSC2011,, Montreal Canada. (June 7-9, 2011)

     
     

    "RPA: Past, Present and Future & Strong Correlations from Constrained Mean-Field Approaches." Sanibel Symposium,, St Simons Island, Georgia. (February 27-28, 2011)

     
     

    "Screened Hybrid HSE and GW Calculations of Cadmium/Magnesium Indium Sulfide Photovoltaic Materials." ACS National Meeting, COMP, Denver, Colorado. (Aug. 28 - Sept. 1, 2011)

     
     

    "Screened Hybrid Methods for Solid State Physics and Chemistry." IUPAC 2011 - Computational Nanomaterials, San Juan, Puerto Rico. (August 1-3, 2011)

     
     

    "Strong Correlations from Constrained Mean-Field Approaches." ,CECAM DFT - University of Dublin, Dublin Ireland. (June 19-23, 2011)

     
     

    "Strong Correlations from Constrained Mean-Field Approaches." ACS National Meeting, PHYS, Denver, Colorado. (August 28 - September 1, 2011)

     
     

    "Strong correlations from constrained mean-field approaches." WATOC 2011, ,Santiago de Compostella, Spain. (July 16-21, 2011)

     
     

    "Strong correlations from constrained mean-field approaches." Texas A&M University at Qatar, Chemistry Department, Doha, Qatar. (January 17-21, 2011)

     
     

    "Strong correlations from constrained mean-field approaches,." DFT: Fundamentals and Applications in Condensed Matter Physics, Banff, Alberta, Canada. (January 23-26, 2011)

     
     

    "Symmetry Breaking & Restoration." New Frontiers in Electronic Structure Theory, Telluride, Colorado. (July 24-28, 2011)

     
     

    "Symmetry Breaking and Restoration." University of Georgia, Chemistry Department Colloquium, Athens, Georgia. (April 12, 2011)

     
     

    "Symmetry Breaking and Restoration." Oberwolfach: Mathematical Methods in Quantum Chemistry, Germany. (June 26 - July 2, 2011)

     
     

    "Symmetry Breaking, Restoration, and Density Matrix Functional Theory." International CECAM, Bremen, Germany. (September 19-23, 2011)

     
     

    "Symmetry breaking and restoration in electronic structure theory." CSIC, Madrid, Madrid, Spain. (November 11, 2011)

     
     

    "Symmetry breaking and restoration in electronic structure theory." UC Davis, Chemistry Department, Davis, California. (October 11, 2011)

     
     

    "Symmetry breaking and restoration in electronic structure theory." QUITEL 2011, Costa Maya, Mexico. (December 4-8, 2011)

     
     

    "Symmetry breaking and restoration in electronic structure theory." Tulane University, Physics Department, New Orleans, Louisiana. (December 10, 2011)

     
     

    "RPA and coupled cluster theory & results using range separation." Paris RPA 2010 Workshop, Paris, France. (January 24-26, 2010)

     
     

    "Screened hybrid methods for solid-state physics and chemistry." Seminar, Texas A & M University at Qatar, Doha, Doha, Qatar. (31 January 2010)

     
     

    "Constrained-Pairing Mean-Field Theory." International Symposium on Theoretical and Computational Chemistry Honoring Walter Thiel, MPI für Kohlenforschung, Mülheim an der Ruhr, Germany. (28 February to 2 March 2010)

     
     

    "Constrained-Pairing Mean-Field Theory." Molecular Quantum Mechanics 2010, An International Conference in Honor of Professor Henry, F. Schaefer III, University of California, Berkeley, California. (24-29 May 2010)

     
     

    "Constrained-Pairing Mean-Field Theory." ACS National Meeting, Division of Computational Chemistry,, Symposium Honoring Kennie Merz, San Francisco, California. (22-23 March 2010)

     
     

    "Constrained-Pairing Mean-Field Theory." New Approaches in Many Electron Theory, Max-Planck-Institut fur Polymerforschung, Mainz, Germany. (20-24 September 2010)

     
     

    "Constrained-Pairing Mean-Field Theory." Pacifichem 2010, Honolulu, Hawaii. (15-20 December 2010)

     
     

    "New models for mixing wavefunctions with density functional theor." Plenary lecture, Sanibel 50th Anniversary, St. Simons Island, Georgia. (24-26 February 2010)

     
     

    "New models for mixing wavefunctions with density functional theory." Seminar, Physics Department, Tandar, Comision Nacional de Energia Atomica, Buenos Aires, Argentina. (29 November 2010)

     
     

    "New models for mixing wavefunctions with density functional theory." CECAM Workshop on “van der Waals forces in DFT, RPA and beyond”, Lausanne, Switzerland. (28 June to 2 July 2010)

     
     

    "New models for mixing wavefunctions with density functional theory." APS March Meeting, Portland, Oregon. (15-19 March, 2010)

     
     

    "New models for mixing wavefunctions with density functionals and their application to intermolecular interactions." Telluride Workshop on “Intermolecular Interactions: New Challenges for ab initio Theory”, Silverton, Colorado. (9-13 August 2010)

     
     

    "Recent Advances in Quantum Chemistry Methods and Applications." Modern Chemistry Series, University of British Columbia, Vancouver, British Columbia, Canada. (, 6 April 2010)

     
     

    "Screened hybrid electronic structure methods for solid state physics and chemistry." Emerging Trends in Materials Simulations and Experiments, , Palos Verdes, California. (24-26 March 2010)

     
     

    "Screened hybrid functionals for modeling intermediate band photovoltaic materials." CECAM Workshop on “Electronic structure challenges in materials modeling for energy applications”, , Lausanne, Switzerland. (1-5 June 2010)

     
     

    "Screened hybrid methods for solid-state physics and chemistry." 13th International Conference on Theoretical Aspects of Catalysis (ICTAC-13), Matsushima, Japan. (21-25 June 2010)

     
     

    "Screened hybrid methods for solid-state physics and chemistry." Condensed Matter Seminar, Physics Department, University of Texas, Austin, Texas. (2 November 2010)

     
     

    "Screened  hybrid functionals for solid-state chemistry and physics." CUSO Lecture Series, Geneva, Switzerland. (26 April 2010)

     
     

    "Static Correlation via Constrained-Pairing Mean-Field Theory." , IX Girona Seminar Electron Density, Density Matrices, and Density Functional Theory Dedicated to Prof. Dr. Ramon Carbó-Dorca on occasion of his 70th birthday,, Girona, Spain. (5-8 July 2010)

     
     

    "Static Correlation via Constrained-Pairing Mean-Field Theory." ACS National Meeting, Boston, Boston, Massachusetts. (22-25 August 2010)

     
     

    "Strong Correlations via Constrained-Pairing Mean-Field Theory." Psi_k Conference 2010, Berlin, Germany. (12-16 September 2010)

     
     

    "Strong correlations via Constrained Pairing Mean-Field Theory." CUSO Lecture Series,, Lausanne, Switzerland. (28 April 2010)

     
     

    "The Random Phase Approximation for correlation." CUSO Lecture Series, Fribourg, Switzerland. (30 April 2010)

     
     

    "Theoretical studies of actinide oxides in solid state using the HSE screened hybrid functional." ACS National Meeting, Division of Nuclear Chemistry, San Francisco, California. (21-25 March 2010)

     
     

    "Theoretical studies of carbon nanotubes and graphene nanoribbons." CUSO Lecture Series, Geneva, Switzerland. (27 April 2010)

     
     

    "Carbon nanotubes and grapheme nanoribbons: screened hybrid theoretical studies." CREST International Symposium on Theory and Simulations of Complex Molecular Systems and International Symposium on Theory, Molecular Structure, Function and Reactivity, Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, Japan. (19-21 July 2009)

     
     

    "Carbon nanotubes and grapheme nanoribbons: screened hybrid theoretical studies." Seminar, Department of Chemistry, Waseda University, Tokyo, Japan. (7 March 2009)

     
     

    "Carbon nanotubes and grapheme nanoribbons: screened hybrid theoretical studies." Colloquium, Department of Physics, University of Basel, Base, Switzerland. (15 May 2009)

     
     

    "Carbon nanotubes and grapheme nanoribbons: screened hybrid theoretical studies." CECAM Workshop: Modeling of Carbon and Inorganic Nanotubes and Nanostructures, EPFL, Lausanne, Switzerland. (13-15 May 2009)

     
     

    "Carbon nanotubes and grapheme nanoribbons: screened hybrid theoretical studies." Seminar, Department of Chemistry, University of Washington, Seattle, Washington. (11 February 2009)

     
     

    "Constrained-pairing mean-field theory." DFT09, 13th edition of the International Conference on the Applications of Density Functional Theory in Chemistry and Physics, Lyon, France. (31 August to 4 September 2009)

     
     

    "Long-range corrected hybrids including RPA correlation." Horiba International Conference on Simulations and Dynamics for Nanoscale and Biological systems, Honoring Professor Kimihiko Hirao, University of Tokyo, Tokyo, Japan. (4-6 March 2009)

     
     

    "New models for mixing wavefunctions with density functional theory." Seminar, Department of Chemistry, Wayne State University, Detroit, Michigan. (14 October 2009)

     
     

    "New models for mixing wavefunctions with density functional theory." , 7th Canadian Computational Chemistry Conference, Dalhousie University, Halifax, Nova Scotia, Canada. (20-24 July 2009)

     
     

    "Progress on screened, multi- and local-range separated hybrids in Density Functional Theory ." CECAM Workshop: Which Electronic Structure Method for the Study of Defects?, EPFL, Lausanne, Switzerland. (8-10 June 2009)

     
     

    "Range separated hybrids including RPA correlation." Gordon Conference on TDDFT, New Hampshire. (5-10 July 2009)

     
     

    "Range separated hybrids including RPA correlation." ACS National Meeting, Nuclear Chemistry Division, Washington, DC. (16-20 August 2009)

     
     

    "Screened hybrid methods for solid-state physics and chemistry." Seminar, Departamento de Quimica, Universidad Autonoma de Madrid, Madrid, Spain. (18 September 2009)

     
     

    "Screened hybrid methods for solid-state physics and chemistry." Second International Symposium and Workshop on Correlated Electrons in Matter, Organized by ORNL and LLNL,, Gatlinburg,TN. (2-8 April 2009)

     
     

    "Screened hybrid methods for solid-state physics and chemistry." Seminar, Department of Physics, TANDAR, CNEA, Buenos Aires, Buenos, Argentina. (16 March 2009)

     
     

    "Screened hybrid methods for solid-state physics and chemistry." Competence Center for Computational Chemistry C4 Lecture, ETH Zurich/University of Zurich/IBM Research, Zurich, Switzerland. (14 May 2009)

     
     

    "Screened hybrid methods for solid-state physics and chemistry ." Conferencia Magister, Facultat de Quimica, Universitat of Barcelona, Barcelona, Spain. (12 June 2009)

     
     

    "Strong static correlation via constrained-pairing mean-field theory (CPMFT)." ACS National Meeting, Physical Chemistry Division, Washington, DC. (16-20 August 2009)

     
     

    "Adventures in exchange-correlation functional development." Tulane DFT Fest: Honoring the achievements of Professor John P. Perdew, New Orleans, Louisiana. (March 9, 2008)

     
     

    "Hybrid functionals: The role of nonlocal Hartree-Fock exchange." American Chemical Society National Meeting, New Orleans, Louisiana. (April 7, 2008)

     
     

    "Nonlocal Hartree-Fock exchange: range separation and position dependent mixing." International Society of Theoretical Chemical Physics VI, Vancouver, Canada. (July 22, 2008)

     
     

    "Nonlocal Hartree-Fock exchange: range separation and position-dependent mixing." CHITEL 08, Calabria, Italy. (July 3-6, 2008)

     
     

    "Nonlocal Hartree-Fock exchange: range separation and position-dependent mixing." Departamento de Quimica Inorganica, Facultad de Ciencias Exactas, Universidad de Buenos Aires, Buenos Aires, Argentina. (July 29, 2008)

     
     

    "Nonlocal exact exchange: range separation, hybridization, and local variants." DFG Symposium, Berlin, Germany. (February 25-29, 2008)

     
     

    "Range separation and local hybridization in DFT." ESPA 2008, Palma de Mallorca, Spain. (September 3, 2008)

     
     

    "Range separation and local hybridization in DFT." Institute for Mathematics and its Applications, University of Minnesota, Minneapolis, Minnesota. (September 30, 2008)

     
     

    Plenary Speaker.  "Screened hybrid functionals for solid-state physics and chemistry." CCP9 Conference 2008, Cambridge, United Kingdom. (September 5, 2008)

     
     

    "The role of nonlocal exchange in density functionals." XIV European Seminar on Computational Methods in Quantum Chemistry, Isola d'Elba, Italy. (October 2-6, 2008)

     
     

    "The role of nonlocal exchange in density functionals." DFG Priority Program SPP1145, Tutzing (Munich), Germany. (May 21-23, 2008)

     
     

    "Lecture Series: I - New Functionals for Density Functional Theory, II - Screened Hybrid DFT Studies of Bulk Actinide Oxides, III - Electronic Structure of Carbon Nanotubes, IV - Polarizability of Carbon Nanotubes." Eighth J. J. Giambiagi Winter School of Physics, Buenos Aires, Argentina. (July 24-28, 2006)

     
     

    "New Density Functionals Applied to Old Problems." VII Girona Seminar on the Nature of the Chemical Bond, Girona, Spain. (July 10-13, 2006)

     
     

    "New Density Functionals Applied to Old Problems." American Institute of Chemical Engineers National Meeting, San Francisco, California. (November 13-15, 2006)

     
     

    "New Density Functionals Applied to Old Problems." CHITEL 2006, Cotes de Carthage, Tunisia. (September 1-6, 2006)

     
     

    "New Density Functionals Applied to Old Problems." Department of Chemistry, Yale University, New Haven, Connecticut. (October 10, 2006)

     
     

    "New Density Functionals Applied to Old Problems, Ab Initio Methods: Orbital and Plane Waves Methods." Symposium of the 89th Canadian Chemistry Conference and Exhibition (CSC2006), Halifax, Nova Scotia. (May 27-31, 2006)

     
     

    "New Density Functionals Applied to Old Problems, Quantum Systems in Chemistry and Physics." (QSCP-XI), St. Petersburg, Florida. (August 20-25, 2006)

     
     

    "Optimized Effective Potentials Yielding Hartree-Fock Energies and Densities, Frontier Applications and Developments of Density Functional Theory." A Symposium in Honor of Robert G. Parr's 85th Birthday, American Chemical Society National Meeting, Atlanta, Georgia. (March 26-30, 2006)

     
     

    "Optimized Effective Potentials in Density Functional Theory, Mathematical and Numerical Aspects of Quantum Chemistry Problems." Mathematisches Forschungsinstitut, Oberwolfach, Germany. (October 22-28, 2006)

     
     

    "Optimized Effective Potentials: What Is Wrong and How to Fix It, Chemical Accuracy and Beyond - Electron Correlation, DFT, and Breakdown of Born-Oppenheimer Scheme." ICQC Satellite Symposium, Tokyo, Japan. (May 17-19, 2006)

     
     

    "Density Functional Theory Calculations of the Electronic Properties of Single-Walled Carbon Nanotubes: Beyond the Local Density Approximation." First NAREGI International Conference, Nara, Japan. (June 14-17, 2005)

     
     

    "New Density Functionals Applied to Old Problems." QUITEL 2005, Isla Margarita, Venezuela. (October 2-6, 2005)

     
     

    "New Density Functionals Applied to Old Problems." 210th National Meeting of the American Chemical Society, Washington, DC. (August 28-September 1, 2005)

     
     

    "New Density Functionals Applied to Old Problems." 5th International Congress of Theoretical Chemical Physics, New Orleans, Louisiana. (July 21-26, 2005)

     
     

    "New Density Functionals Applied to Old Problems." Recent Advances In Electronic Structure Methods (ES05), Cornell University, Ithaca, New York. (June 23-26, 2005)

     
     

    "New Density Functionals Applied to Old Problems." International Conference on Computational Methods in Sciences and Engineering ICCMSE 2005, Symposium on Electron Densities and Density Functionals, Loutraki, Greece. (October 21-26, 2005)

     
     

    "New Density Functionals Applied to Old Problems." International Conference on Computational Methods in Sciences and Engineering ICCMSE 2005, Symposium on Polarizability honoring David Bishop, Loutraki, Greece. (October 21-26, 2005)

     
     

    "New Density Functionals Applied to Old Problems, Electronic Structure of Polyoxometalates: Interplay between Experiment and Theory." CECAM Workshop, Lyon, France. (July 11-13, 2005)

     
     

    "New Exchange-Correlation Functionals and their Application to Periodic Systems." Ahlrichs Conference, Karlsruhe, Germany. (January 23-26, 2005)

     
     

    "New Exchange-Correlation Functionals and their Application to Periodic Systems." American Chemical Society National Meeting, Pople Memorial Symposium, San Diego, California. (March 12-16, 2005)

     
     

    "Theoretical Approaches for Studying the Chemistry of Heavy Elements." Department of Energy Separations and Heavy Elements Contractors' Meeting, Rockville, Maryland. (April 29, 2005)

     
     

    "Atomic Orbital Based Perturbation Theory for Periodic Systems." 228th National Meeting of the American Chemical Society, Philadelphia, Pennsylvania. (August 22-26, 2004)

     
     

    "Benchmarking Recently Developed Functionals on H-bonded Systems." CECAM (Centre Europeen de Calcul Atomique et Moleculaire), Lyon, France. (June 1-4, 2004)

     
     

    "Electronic Structure Methods for Periodic Systems: Density Functional and MP2 Results." QUITEL04 (Congresso de Quimicos Teoricos de Express?o Latina), Porto, Portugal. (September 8-12, 2004)

     
     

    "Hybrid Density Functional Studies of PuO2 and Pu2O3." 227th National Meeting of the American Chemical Society, Anaheim, California. (March 30-April 1, 2004)

     
     

    "Recent Progress in the Development of Exchange-Correlation Functionals." 228th National Meeting of the American Chemical Society, Philadelphia, Pennsylvania. (August 22-26, 2004)

     
     

    "Recent Progress in the Development of Exchange-Correlation Functionals." Theory and Applications of Computational Chemistry 2004, Gyeongju, Korea. (February 15-19, 2004)

     
     

    "Recent Progress in the Development of Exchange-Correlation Functionals." 15th Canadian Symposium on Theoretical Chemistry, Saint-Adelede, Quebec. (July 10-14, 2004)

     
     

    "Recent Progress in the Development of Exchange-Correlation Functionals." Molecular Quantum Mechanics: The No Nonsense Path to Progress, Cambridge, England. (July 24-29, 2004)

     
     

    "Recent Progress in the Development of Exchange-Correlation Functionals." ESPA04 (Electronic Structure: Principals and Applications), Valladolid, Spain. (September 15-17, 2004)

     
     

    "Recent Progress in the Development of Exchange-Correlation Functionals." Coordination Meeting on Predictive Capabilities for Strongly-Coordinated Systems, Oak Ridge, Tennessee. (November 19-21, 2004)

     
     

    "Carbon Single-Wall Nanotubes Density of States: Comparison of Experiment and Theory, and the Role of Defects." Excited State Processes in Electronic and Bio Nano-materials Conference, Los Alamos, NM. (August 11-16, 2003)

     
     

    "Condensed Phase Simulations Using Gaussian Orbitals and Periodic Boundary Conditions." Tools for Condensed Phase Computational Chemistry/University of Delaware & ARO, Newark, DE. (May 27-30, 2003)

     
     

    "Electronic Structure Methods for Periodic Systems: DFT and Second-Order Perturbation Results." 88th Meeting of the Argentine Physics Association, Bariloche, Argentina. (September 22-25, 2003)

     
     

    "Electronic Structure of Single Wall Carbon Nanotubes." Workshop on SWNT Growth Mechanism, Guadalupe River Ranch, Texas. (February 27-March 2, 2003)

     
     

    "Linear Scaling Quantum Chemistry Methods with Periodic Boundary Conditions: Applications to Polymers, Surfaces and Solids." International Crystallography Meeting, Sagamore, Australia. (August 13-18, 2003)

     
     

    "Linear Scaling Quantum Chemistry Methods with Periodic Boundary Conditions: Applications to Polymers, Surfaces and Solids." XIII Congreso Argentino de Fisico Quimica y Quimica Inorganica, Bahia Blanca, Argentina. (April 7-13, 2003)

     
     

    "Linear Scaling Quantum Chemistry Methods with Periodic Boundary Conditions: Applications to Polymers, Surfaces and Solids." Rigorous Ab-Initio Studies of Periodic Systems: Approaches to Electron Correlation, CECAM Workshop, Lyon, France. (May 14-16, 2003)

     
     

    "Linear Scaling Quantum Chemistry Methods with Periodic Boundary Conditions: Applications to Polymers, Surfaces and Solids." International Conference on Computational Science, Melbourne, Australia. (June 2-4, 2003)

     
     

    "Linear Scaling Quantum Chemistry Methods with Periodic Boundary Conditions: Applications to Polymers, Surfaces, and Solids." American Chemical Society National Meeting, New Orleans, LA. (March 23-27, 2003)

     
     

    "Polarizabilities in Solids, Position Operator in Extended Systems within DFT and HF." CECAM Workshop, Lyon, France. (September 29-October 1, 2003)

     
     

    "Quantum Chemistry Studies of Single Wall Carbon Nanotubes." American Chemical Society National Meeting, New Orleans, LA. (March 23-27, 2003)

     
     

    "Quantum Chemistry for Periodic Systems: DFT versus MP2 Results." Electron Correlation: Ab initio and Density Functional Theory ICQC 03 Satellite Meeting, Bad Herrenalb, Germany. (July 16-19, 2003)

     
     Keynote Speaker
     

    "New models for mixing wavefunctions with density functional theory." Keynote Lecture, ETSF2009 Conference, Evora, Portugal. (14-19 September 2009)

     
     Lectures
     

    "Local hybrids and local range separation." CUSO Lecture Series, Bern, Switzerland. (29 April 2010)

     
     

    "Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory." American Chemical Society National Meeting, New Orleans, Louisiana. (April 8, 2008) With L. E. Roy, I. D. Prodan, J. E. Peralta, and R. L. Martin

     
     

    "Spectroscopic monitoring of a water-phase dehydrochlorination reaction on catalytic palladium-on-gold nanoshell plasmonic substrates." American Chemical Society National Meeting, New Orleans, Louisiana. (April 7, 2008) With K. N. Heck, B. Janesko, N. J. Halas, and M. S. Wong

     
     

    Lecturer.  "Accurate density functionals for molecules and solids: The role of nonlocal exact exchange." Division of Physical Chemistry, Quantum Mechanics and Statistical Mechanics: Can One Avoid the Other? American Chemical Society National Meeting, Boston MA. (August 19/23, 2007)

     
     

    Lecturer.  "Hybrid Functionals for Solid-State Systems." Symposium on Advanced Methods of Quantum Chemistry and Physics SAMQCP, Torun Poland. (September, 2-6, 2007)

     
     

    Lecturer.  "Hybrid Functionals for Solid-State Systems." Quantum Systems in Chemistry and Physics QSCP XII, London UK. (August 30-31, 2007)

     
     

    Lecturer.  "Hybrid Functionals for Solid-State Systems, Molecular Quantum Mechanics." International Conference in Honor of Peter Pulay, Budapest, Hungary. (May, 29, 2007 - June 3, 2007)

     
     

    Lecturer.  "Hybrid Functionals: The Role of nonlocal Hartree-Fock Exchange." XIV Simposio Brasileiro de Quimica Teorica, Pocos de Caldas, Brazil. (November 18-21, 2007)

     
     

    Lecturer.  "New Hybrid Functionals for ab initio Calculations of Properties of Solids." American Physical Society, March Meeting, Denver CO. (March 5-9, 2007)

     
     

    Lecturer.  "New Hybrid Functionals for ab initio Calculations of Properties of Solids." Condensed Matter Theory Seminar, Ohio State Univ., Columbus OH. (February 26, 2007)

     
     

    Lecturer.  "New Hybrid Functionals for ab initio Calculations of Properties of Solids." American Chemical Society National Meeting, Chicago IL. (March 25-29, 207)

     
     

    Lecturer.  "Progress in density functionals relevant to catalysis modeling." Division of Colloid & Surface Chemistry, American Chemical Society National Meeting, Boston MA. (August 19/23, 2007)

     
     

    Lecturer.  "Screened hybrid density functionals studies of actinides in solid state." Division of Nuclear Chemistry & Technology, Computational Actinide and Transactinide Chemistry: Progress and Perspectives, American Chemical Society National Meeting, Boston MA. (August 19-23, 2007)

     
     

    Lecturer.  "Screened hybrid functionals for solid state calculations, Local Correlation Methods: From Molecules to Crystals." Max Planck Institut fur Physik Complexer Systeme, Dresden Germany. (September 12-15, 2007)

     
     

    "Four Lectures on Linear Scaling Quantum Chenistry Methods." Winter School in Theoretical Chemistry, Helsinki, Finland. (December 9-12, 2002)

     
     

    "Linear Scaling DFT, HF, MP2 and CC Theories." IPAM Workshop, UCLA, Los Angeles, California. (April 1-4, 2002)

     
     

    "Linear Scaling Density Functional Methods with Periodic Boundary Conditions." 42nd Sanibel Symposium, St. Augustine, Florida. (Feb 23-28, 2002)

     
     

    "Linear Scaling Electronic Structure Methods." Computational Science Workshop 2002, Shonan Village Center, Tokyo, Japan. (8-10 January 2002)

     
     

    "Linear Scaling Quantum Chemistry Methods." The Welch Foundation 46th Conference, Houston, TX. (October 28-29, 2002)

     
     

    "Linear Scaling Quantum Chemistry Methods for Periodic Systems: Applications to Polymers, Surfaces, and Solids." Tribute to the Career of Prof. Bjorn O. Roos, Palermo, Italy. (October 4-7, 2002)

     
     

    "Linear Scaling Quantum Chemistry Methods for Periodic Systems: Applications to Polymers, Surfaces, and Solids." Quitel XXVIII, Montviedo, Uraguay. (September 2-8, 2002)

     
     

    "Linear Scaling Quantum Chemistry Methods for Periodic Systems: Applications to Polymers, Surfaces, and Solids." 38th Symposium of Theoretical Chemistry, International University Bremen, Bremen, Germany. (August 25-29, 2002)

     
     

    "Linear Scaling Quantum Chemistry Methods for Periodic Systems: Applications to Polymers, Surfaces, and Solids." 6th World Congress of Theoretically Oriented Chemists, Lugano, Switzerland. (August 4-9, 2002.)

     
     

    "Linear Scaling Quantum Chemistry Methods for Periodic Systems: Applications to Polymers, Surfaces, and Solids." American Conference on Theoretical Chemistry, Seven Springs, Pennsylvania. (July 13-18, 2002)

     
     

    "Linear Scaling Quantum Chemistry Methods with Gaussian Orbitals." Fourth Giambiagi Winter School, University of Buenos Aires, Argentina. (July 22-26, 2002)

     
     

    "Local Hybrid Functionals and Hybrid Functionals from Screened Coulomb Potentials." Chemistry Department, Univeristy of Naples, Naples, Italy. (October 8, 2002)

     
     

    "Local Hybrid Functionals and Hybrid Functionals from Screened Coulomb Potentials." Sandia DFT Workshop, Sandia National Laboratoy, albuquerque, New Mexico. (April 14-16, 2002)

     
     

    "MP2 for Periodic Systems: Theory and Applications." ACS National Meeting, Orlando, Florida. (April 7-11, 2002)

     
     

    "The Electronic Structure of Single-Wall Carbon Nanotubes." CECAM Workshop, Lyon, France. (July 31-August 2, 2002.)

     
     Other
     

    "Linear Scaling DFT and MP2 Theories in Systems with Periodic Boundary Conditions." Modern Aspects of Many Electron Theories, Bad Honnef, Germany. (October 22-24, 2001)

     
     

    "Linear Scaling Electronic Structure Methods with Gaussian orbitals." CECAM-PsiK Workshop on Local Orbitals and Linear Scaling, Lyon, France. (September 3-7, 2001)

     
     

    "Linear Scaling Electronic Structure Methods: Theory and Applications." Departmental Seminar, University of Houston, Houston, TX. (April 4, 2001)

     
     

    "Linear Scaling Electronic Structure Methods: Theory and Applications." CHITEL 2001, Toulouse, France. (September 7-8, 2001)

     
     

    "Linear Scaling Electronic Structure Methods: Theory and Applications." Departmental Seminar, Iowa State University, Ames, Iowa. (April 27, 2001)

     
     

    "Linear Scaling Electronic Structure Methods: Theory and Applications." CECAM-SIMU Workshop on QM/MM Methods, Lyon, France. (May 13-16, 2001)

     
     

    "Linear Scaling Electronic Structure Methods: Theory and Applications." Frontiers of Theoretical Chemistry, Tokyo, Japan. (March 12-14, 2001)

     
     

    "Linear Scaling Electronic Structure Methods: Theory and Applications." SANSYMOC I, Strasbourg, France. (March 8-9, 2001)

     
     

    "Linear Scaling Electronic Structure Methods: Theory and Applications." Seminar, Chemistry Department, UT Arlington, Arlington, Texas. (September 28, 2001)

     
     

    "Linear Scaling Molecular Dynamics Methods for Large Scale Simulations." CECAM Workshop on Large Scale Simulations, Lyon, France. (June 13-15, 2001)

     
     

    "New Approximations to the Exchange Energy of Electrons: The Tau-GGA functional." Some Recent Developments in Quantum Chemistry, Ecole National Superieure de Chimie de Paris, Paris, France. (May 18, 2001)

     
     

    "Recent Developments in Computational Quantum Chemistry Methods for Large Systems." Second Latin American School on Parallelism and High Performance Computing, CeCalCULA, Merida, Venezuela. (December 3-7, 2001)

     
     

    "Electronic Structure Methods with Perriodic Boundary Conditions." Air Force Office of Scientific Research 2000 Molecular Dynamics Contractor's Meeting, Waltham, Massachusetts. (May, 2000)

     
     

    "Recent Developments in Linear Scaling Electronic Structure Methods and Applications." American Chemical Society National Meeting, San Francisco, California. (March 30, 2000)

     
     

    "Recent Developments in Linear Scaling Electronic Structure Methods and Applications." Physical Chemistry Department, University of Buenos Aires, Buenos Aires, Argentina. (December 21, 1999)

     
     

    "Recent Developments in Linear Scaling Electronic Structure Methods and Applications." Chemistry Department, Indiana University, Bloomington, Indiana. (March 23, 2000)

     
     

    "Recent Developments in Linear Scaling Quantum Chemistry." Pacifichem 2000, Honolulu, Hawaii. (December, 2000)

     
     

    "The role of the kinetic energy density in the development of accurate functionals." Density Functional Theory 2000, Satellite Symposium of the 10th International Conference of Quantum Chemists, Menton, France. (June, 2000)

     
     

    "Theoretical Studies of Hydrogen and Fluorine Addition to SWNTs." 197th Meeting of the Electrochemical Society, Toronto, Canada. (May 16, 2000)

     
     

    "A Novel Form for the Exchange-Correlation Energy Functional." Sanibel Symposium, St. Augustine, Florida. (February 27-March 5, 1999)

     
     

    "Avances Recientes en Metodos Quimico Cuanticos de Escalamiento Lineal." XXV QUITEL, Napoli, Italy. (September 13-17, 1999)

     
     

    "Carbon Nanostructures: Theoretical Studies of Giant Fullerenes and Nanotubes Using Linear Scaling Electronic Structure Methods, Third International Symposium on Theory of Atomic and Molecular Clusters." Humboldt University, Berlin, Germany. (October 5-9, 1999)

     
     

    "Extrapolating the Correlation Energy." WATOC 99, London, UK. (August 1-6, 1999)

     
     

    "Linear Scaling Density Functional Calculations with Gaussian Orbitals." Molecular Simulations ?99, O(N) Quantum Methods, Web Conference. (May 3, 1999)

     
     

    "Linear Scaling Density Functional Methods: Recent Advances and Applications." 8th International Conference on the Applications of DFT in Chemistry and Physics, Rome, Italy. (September 6-10, 1999)

     
     

    "Linear Scaling Quantum Chemistry Methods: Recent Advances and Applications." Seminar, Chemistry Department, University of Utah, Salt Lake City, Utah. (February 22, 1999)

     
     

    "Linear Scaling Quantum Chemistry Methods: Recent Advances and Applications." Seminar, Department of Chemistry, University of Illinois, Urbana, Illinois. (March 31, 1999)

     
     

    "Linear Scaling Quantum Chemistry Methods: Recent Advances and Applications." The 1999 Robert S. Mulliken Lecture, Department of Chemistry, University of Georgia, Athens, Georgia. (March 16, 1999)

     
     

    "Linear Scaling Quantum Chemistry Methods: Recent Advances and Applications." Seminar, Chemistry Department, Georgia Institute of Technology, Atlanta, GA. (March 15, 1999)

     
     

    "Linear Scaling Quantum Chemistry Methods: Recent Advances and Applications." Seminar, Department of Chemistry, Michigan State University, Lansing, Michigan. (April 22, 1999)

     
     

    "Linear Scaling Quantum Chemistry for Large Molecular Systems." New Trends in Computational Methods for Large Molecular Systems, Szklarska Poreba, Poland. (July 1-6, 1999 (Cancelled))

     
     

    "Metodos de Estructura Electronica de Escalamiento Lineal: Avances Recientes y Aplicaciones." Seminar, Facultad de Quimica, Pontificia Universidad Catolica de Chile, Santiago, Chile. (October 1, 1999)

     
     

    "Recent Advances in Electronic Structure Methods for Large Molecules Electronic Structure Theory: From Methods to Molecules and Materials." 100th APS Meeting, Atlanta, Georgia. (March 21-26, 1999)

     
     

    "Recent Developments in Electronic Structure Methods for Large Molecules." ICAM Workshop on Adaptive Atoms in Physics, Chemistry, and Biology, Los Alamos National Laboratory , Los Alamos, New Mexico. (June 28-July 2, 1999)

     
     

    "Recent Developments in Linear Scaling Electronic Structure Methods and Applications." Physical Chemistry Department, University of Buenos Aires, Buenos Aires, Argentina. (December 21, 1999)

     
     

    "Recent Developments in Linear Scaling Electronic Structure Methods and Applications." Chemistry Department, University of Arkansas, Fayetteville, Arkansas. (November 22, 1999)

     
     

    "The C2 Fragmentation Energy of C60 Revisited: Theory Disagrees with Most Experiments." Fullerene Symposium, 1999 ECS Meeting, Seattle, Washington. (May 2-7, 1999)

     
     

    "A Novel Form for the Exchange-Correlation Energy Function." Laboratoire de Chimie Theorique, Universite Pierre et Marie Curie, Paris, France. (April, 1998)

     
     

    "A Novel Form for the Exchange-Correlation Energy Functional." International Workshop on DFT, Cracow, Poland. (December, 1998)

     
     

    "A Novel Form for the Exchange-Correlation Energy Functional." 13th Canadian Symposium on Theoretical Chemistry, University of British Columbia, Vancouver, Canada. (August, 1998)

     
     

    "Computational Quantum Chemistry." NSF Panel on Advanced Scientific Computing, Washington, D.C.. (May, 1998)

     
     

    "Large Scale Electronic Structure Calculations using Quantum Chemistry Methods." APS Meeting, Division of Condensed Matter Physics, Los Angeles, CA. (March, 1998)

     
     

    "Linear Scaling Density Functional Methods." Summer School in Quantum Chemistry, Swiss Center for Scientific Computations, Lugano, Switzerland. (July, 1998)

     
     

    "Linear Scaling Density Functional Methods for Excitation Energies and Vibrational Frequencies of Large Molecules." International Symposium on Molecular Spectroscopy, Ohio State University, Columbus, OH. (June, 1998)

     
     

    "Linear Scaling Electronic Structure Methods." Seminar, Courant Institute, New York University, New York, NY. (October, 1998)

     
     

    "Linear Scaling Electronic Structure Methods and Applications to Carbon Systems." ACS Meeting, Division of Physical Chemistry, Dallas, TX. (March, 1998)

     
     

    "Linear Scaling Electronic Structure Methods with Gaussian Orbitals." Local Orbital Methods for Large Scale Atomistic Calculations, CECAM Workshop, Lyon, rance. (July, 1998)

     
     

    "Noble Gas Endohedral Compounds of C70." Fullerenes Symposium, 193 ECS Meeting, San Diego, CA. (May, 1998)

     
     

    "Recent Advances in Electronic Structure Methods for Large Molecular Systems: Theory and Applications." Seminar, Chemistry Department, Pennsylvania State University, University Park, Pennsylvania. (November, 1998)

     
     

    "Recent Advances in Electronic Structure Methods for Large Molecules." 34th Symposium for Theoretical Chemistry, Thun, Switzerland. (September, 1998)

     
     

    "Recent Advances in Electronic Structure Methods for Large Molecules." QUITEL XXIV, Puebla, Mexico. (September, 1998)

     
     

    "Theoretical Predictions for Carbon Nanostructures." XII IWEPNM, Molecular Nanostructures, Kirchberg, Austria. (February, 1998)

     
     

    "Why are Buckyonions Round?." Laboratoire de Chimie Theorique, Universite Pierre et Marie Curie, Paris, France. (November, 1998)

     
     Seminar Speaker
     

    "Carbon nanotubes and graphene nanoribbons: screened hybrid theoretical studies." Department of Chemistry, Universitá della Calabria, Rende, Italy. (July 2, 2008)

     
     

    "Screened density functionals for solid-state chemistry." Department of Physical Chemistry, University of Geneva, Geneva, Switzerland. (May 25, 2008)

     
     

    "Screened hybrid functionals for solid-state chemistry and physics." Department of Chemistry, Universidad Politecnica, Madrid, Spain. (July 7, 2008)

     
     

    "Screened hybrid functionals for solid-state physics and chemistry." Instituto Balseiro, Centro Atomico Bariloche, Bariloche, Argentina. (August 7, 2008)

     
     

    "New Density Functionals Applied to Old Problems." Physical Chemistry Seminar, Department of Chemistry, University of Maryland, College Park, Maryland. (April 27, 2005)

     
     

    "New Density Functionals Applied to Old Problems." School of Science and Engineering, Waseda University, Tokyo, Japan. (June 13, 2005)

     
     Workshops
     

    "Nonlocal exact exchange: range separation, hybridization, and local variants." CECAM Workshop: Accurate energetics of condensed matter with quantum chemistry, Lyon, France. (May 29, 2008)

     
     

    "Range separation, local hybridization and some combinations." Workshop on Range Separated Hybrids, Paris, France. (May 9-12, 2008)

     
    Editorial Positions
     Editor, Journal of Chemical Theory and Computation. American Chemical Society. (2015 - 2015)

     Editor, Journal of Chemical Theory and Computation. American Chemical Society. (2016 - 2016)

     Member of the Editorial Board, International Journal of Quantum Chemistry. International Journal of Quantum Chemistry. (2009 - 2009)

     Member of the Editorial Board, Theoretical Chemistry Accounts. Theoretical Chemistry Accounts. (2009 - 2009)

     Member of the Editorial Board, Wiley Interdisciplinary Science. Wiley Interdisciplinary Science. (2009 - 2009)

     Member of the Editorial Board, Wiley Interdisciplinary Science. Wiley Interdisciplinary Science. (2011 - 2011)

     Member of the Editorial Board, International Journal of Quantum Chemistry. International Journal of Quantum Chemistry. (2011 - 2011)

     Member of the Editorial Board, Theoretical Chemistry Accounts. Theoretical Chemistry Accounts. (2011 - 2011)

     Member of the Editorial Board, Wiley Interdisciplinary Science. Wiley Interdisciplinary Science. (2012 - 2012)

     Member of the Editorial Board, International Journal of Quantum Chemistry. International Journal of Quantum Chemistry. (2012 - 2012)

     Member of the Editorial Board, Theoretical Chemistry Accounts. Theoretical Chemistry Accounts. (2012 - 2012)

     Member of the Editorial Board, Theoretical Chemistry Accounts. Theoretical Chemistry Accounts. (2013 - 2013)

     Member of the Editorial Board, Theoretical Chemistry Accounts. Theoretical Chemistry Accounts. (2014 - 2014)

     Member of the Editorial Board, Theoretical Chemistry Accounts. Theoretical Chemistry Accounts. (2016 - 2016)

     Member of the Editorial Board, Theoretical Chemistry Accounts. Theoretical Chemistry Accounts. (2015 - 2015)

     Editor, Journal of Chemical Theory and Computation. Journal of Chemical Theory and Computation. (2009 - 2009)

     Editor, Journal of Chemical Theory and Computation. Journal of Chemical Theory and Computation - American Chemical Society. (2011 - 2011)

     Editor, Journal of Chemical Theory and Computation. Journal of Chemical Theory and Computaion - American Chemical Society. (2010 - 2010)

     Editor, Journal of Chemical Theory and Computation. Journal of Chemical Theory and Computation - American Chemical Society. (2012 - 2012)

     Editor, Journal of Chemical Theory and Computation. Journal of Chemical Theory and Computation - American Chemical Society. (2013 - 2013)

     Editor, Journal of Chemical Theory and Computation. American Chemical Society. (2014 - 2014)

     Associate Editor, Journal of Chemical Theory and Computation. American Chemical Society. (2005 - 2005)

     Other, Theoretical Chemistry Accounts. Spring-Verlag. (2000 - 2000)

     Other, Theoretical Chemistry Accounts. Spring-Verlag. (1999 - 1999)

     Associate Editor, Journal of Chemical Theory and Computation. American Chemical Society. (2006 - 2006)

     Associate Editor, Theoret. Chem. Acc. (2008 - 2008)

     Associate Editor, Journal of Chemical Theory and Computation. American Chemical Society. (2007 - 2007)

     Member of the Editorial Board, Journal of Chemical Physics. (2002 - 2002)

     Member of the Editorial Board, Theoretical Chemistry Accounts. (2003 - 2003)

     Member of the Editorial Board, Theoretical Chemistry Accounts. Kluwer Academic Publishing. (2004 - 2004)

     Associate Editor, J. Chem. Theory Comput. (2008 - 2008)

     Member of the Editorial Board, Theoretical Chemistry Accounts. Kluwer Academic Publishing. (2006 - 2006)

     Member of the Editorial Board, Theoretical Chemistry Accounts. Kluwer Academic Publishing. (2007 - 2007)

     Member of the Editorial Board, Theoretical Chemistry Accounts. Kluwer Academic Publishing. (2005 - 2005)

     Member of the Editorial Board, Journal of Chemical Physics. American Institute of Physics. (2004 - 2004)

     Member of the Editorial Board, Journal of Chemical Physics. (2003 - 2003)

     Editor for Special Issue, Computational Chemistry for Computers in Science and Engineering. (2003 - 2003)

     Member of the Editorial Board, Journal of Chemical Physics. American Institute of Physics. (2005 - 2005)

     Member of the Editorial Board, International Journal of Quantum Chemistry. Wiley InterScience. (2007 - 2007)

     Member of the Editorial Board, Journal of Chemical Theory and Computation. American Chemical Society. (2004 - 2004)

     Member of the Editorial Board, Int. J. Quantum Chem. (2008 - 2008)

     Member of the Editorial Board, International Journal of Quantum Chemistry. Wiley InterScience. (2006 - 2006)

     Editor, Theory and Applications of Computational Chemistry: The First 40 Years. Elsevier. (2005 - 2005)

     Editor for Special Issue, Journal of Physical Chemistry, special issue honoring Henry F. Schaefer. (2003 - 2003)

     Editor, Theory and Applications of Computational Chemistry: The First 40 Years. Elsevier. (2004 - 2004)

     Member of the Editorial Board, Wiley Interdisciplinary Science. (2008 - 2008)

     Book Review Editor, Theory and Applications of Computational Chemistry. John Wiley & Sons. (2003 - 2003)

     Member of the Editorial Board, International Journal of Quantum Chemistry. (2005 - 2005)

     Editor for Special Issue, Journal of Physical Chemistry. (2005 - 2005)

     Associate Editor, Journal of Chemical Theory and Computation. American Chemical Society. (2005 - 2005)

    Supervised Theses & Dissertations
     Angela Rabuck, Ph.D. The implementation and optimization of fractional orbital occupations in density functional theory. (2002) (Thesis or Dissertation Director)

     Antonios Antonopoulos, M.S. Inclusion of triples correction in the coupled cluster method. (2002) (Thesis or Dissertation Director)

     Juanita Jaramillo, Ph.D. Development of a Local Hybrid Functional for Density Functional Theory. (2003) (Thesis or Dissertation Director)

     Jochen Heyd, Ph.D. Screen Coulomb Hybrid Density Functionals. (2004) (Thesis or Dissertation Director)

     Ionut Prodan, Ph.D. Hybrid Density Functional Studies of Bulk Actinide Oxides. (2006) (Thesis or Dissertation Director)

     Oleg Vydrov, Ph. D. Correcting the Self-Interaction Error of Approximate Density Functionals. (2007) (Thesis or Dissertation Director)

     Jacques Normand, MA Implementation and Assessment of HSE's Second Derivatives. (2007) (Thesis or Dissertation Director)

     Artur Izmaylov, Ph.D. Linear Response Properties of Nonconducting Periodic Systems from First Principles. (2008) (Thesis or Dissertation Director)

     Aliaksandr Krukau, PhD New approaches for incorporating the exact exchange energy density into density functional approximations. (2009) (Thesis or Dissertation Director)

     Takashi Tsuchimochi, Ph.D. Describing Strong Correlations with Mean-Field Approximations. (2012) (Thesis or Dissertation Director)

     Robert Irelan, MA Range-Separated Hybrids Combining a Range-Separated Perdew-Burke-Ernzerhof Functional with Exact Exchange and Random Phase Approximation Correlation. (2012) (Thesis or Dissertation Director)

     Carlos Jimenez-Hoyos, Ph.D. Variational approaches to the molecular electronic structure problem based on symmetry-projected Hartree–Fock configurations. (2013) (Thesis or Dissertation Director)

     Alexandr Rusakov, Ph.D. Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals. (2013) (Thesis or Dissertation Director)

     Ireueusz Bulik, PhD Electron correlation in extended systems via quantum embedding. (2015) (Thesis or Dissertation Director)

     Alejandro J. Garza, PhD Combination of wavefunction and density functional approximations for describing electronic correlation. (2016) (Thesis or Dissertation Director)

    Awards, Prizes, & Fellowships
     Distinguished Israel Pollak Lecturer, Technion – Israel Institute of Technology (2016)

     Charivate Highly Cited Researcher, Thomson Reuters (11/16/2016)

     Lise Meitner Minerva Lectureship Award, Tel Aviv University (2015)

     Thomson-Reuters Highly Cited Researcher, Thomson-Reuters (2015)

     Humboldt Research Award (Forschungspreis der A. von Humboldt-Stiftung) , A. von Humboldt-Stiftung Foundation (2015)

     Moses Gomberg Lecture, University of Michigan, Ann Arbor (2014)

     Lise Meitner Lectureship Award, University of Tel Aviv (2014)

     Fellow of the American Chemical Society, American Chemical Society

     Feynman Prize in Nanotechnology Theory, (2010)

     Fellow of the Royal Society of Chemistry, RSC (2009)

     Member of International Academy of Quantum Molecular Science, IAQMS (2009)

     Thomson-Reuters ISI Highly Cited Researcher (Chemistry), Thomson Reuters (2006)

     John Simon Guggenheim Fellow, John Simon Guggenheim Foundation (2003)

     NSF Creativity Extension Award, National Science Foundation (2002)

     Fellow of the American Physical Society, American Physical Society (2002)

     Fellow of the American Association for the Advancement of Science, (1999)

     Robert S. Mulliken Lecture, University of Georgia (1999)

     IBM Partnership Award, (1998)

     Camille and Henry Dreyfus Teacher-Scholar, Dreyfus Foundation (1992)

     Oak Ridge Asscoiated Universities Junior Faculty Award, ORAU (1992)