Gustavo E. Scuseria, Ph.D. - Publications

Affiliations: 
Chemistry Rice University, Houston, TX 
Area:
Quantum Chemistry
Website:
http://scuseria.rice.edu/

286 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Evangelista FA, Chan GK, Scuseria GE. Exact parameterization of fermionic wave functions via unitary coupled cluster theory. The Journal of Chemical Physics. 151: 244112. PMID 31893918 DOI: 10.1063/1.5133059  0.36
2019 Khamoshi A, Henderson TM, Scuseria GE. Efficient evaluation of AGP reduced density matrices. The Journal of Chemical Physics. 151: 184103. PMID 31731861 DOI: 10.1063/1.5127850  0.56
2019 Harsha G, Henderson TM, Scuseria GE. Thermofield theory for finite-temperature coupled cluster. Journal of Chemical Theory and Computation. PMID 31536704 DOI: 10.1021/acs.jctc.9b00744  0.56
2019 Harsha G, Henderson TM, Scuseria GE. Thermofield theory for finite-temperature quantum chemistry. The Journal of Chemical Physics. 150: 154109. PMID 31005114 DOI: 10.1063/1.5089560  0.56
2019 Gomez JA, Henderson TM, Scuseria GE. Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations. The Journal of Chemical Physics. 150: 144108. PMID 30981260 DOI: 10.1063/1.5085314  0.56
2018 Qiu Y, Henderson TM, Zhao J, Scuseria GE. Projected coupled cluster theory: Optimization of cluster amplitudes in the presence of symmetry projection. The Journal of Chemical Physics. 149: 164108. PMID 30384674 DOI: 10.1063/1.5053605  0.56
2018 Jake LC, Henderson TM, Scuseria GE. Hartree-Fock symmetry breaking around conical intersections. The Journal of Chemical Physics. 148: 024109. PMID 29331114 DOI: 10.1063/1.5010929  0.56
2017 Henderson TM, Jimenez-Hoyos CA, Scuseria GE. On the Magnetic Structure of Density Matrices. Journal of Chemical Theory and Computation. PMID 29206452 DOI: 10.1021/acs.jctc.7b01016  0.56
2017 Schutski R, Zhao J, Henderson TM, Scuseria GE. Tensor-structured coupled cluster theory. The Journal of Chemical Physics. 147: 184113. PMID 29141427 DOI: 10.1063/1.4996988  0.56
2017 Qiu Y, Henderson TM, Zhao J, Scuseria GE. Projected coupled cluster theory. The Journal of Chemical Physics. 147: 064111. PMID 28810781 DOI: 10.1063/1.4991020  0.56
2017 Perdew JP, Yang W, Burke K, Yang Z, Gross EK, Scheffler M, Scuseria GE, Henderson TM, Zhang IY, Ruzsinszky A, Peng H, Sun J, Trushin E, Görling A. Understanding band gaps of solids in generalized Kohn-Sham theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 28265085 DOI: 10.1073/pnas.1621352114  0.6
2017 Wahlen-Strothman JM, Henderson TM, Hermes MR, Degroote M, Qiu Y, Zhao J, Dukelsky J, Scuseria GE. Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian. The Journal of Chemical Physics. 146: 054110. PMID 28178824 DOI: 10.1063/1.4974989  0.56
2016 Mo Y, Tian G, Car R, Staroverov VN, Scuseria GE, Tao J. Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes. The Journal of Chemical Physics. 145: 234306. PMID 28010100 DOI: 10.1063/1.4971853  0.32
2016 Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, et al. Blind test of density-functional-based methods on intermolecular interaction energies. The Journal of Chemical Physics. 145: 124105. PMID 27782652 DOI: 10.1063/1.4961095  0.56
2016 Gomez JA, Henderson TM, Scuseria GE. Recoupling the singlet- and triplet-pairing channels in single-reference coupled cluster theory. The Journal of Chemical Physics. 145: 134103. PMID 27782416 DOI: 10.1063/1.4963870  0.56
2016 Gomez JA, Henderson TM, Scuseria GE. Singlet-paired coupled cluster theory for open shells. The Journal of Chemical Physics. 144: 244117. PMID 27369507 DOI: 10.1063/1.4954891  0.56
2016 Shepherd JJ, Henderson TM, Scuseria GE. 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. The Journal of Chemical Physics. 144: 094112. PMID 26957162 DOI: 10.1063/1.4942770  0.56
2016 Krepel D, Peralta JE, Scuseria GE, Hod O. Graphene Nanoribbons-Based Ultrasensitive Chemical Detectors Journal of Physical Chemistry C. 120: 3791-3797. DOI: 10.1021/acs.jpcc.5b11133  1
2015 Garza AJ, Sousa Alencar AG, Scuseria GE. Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals. The Journal of Chemical Physics. 143: 244106. PMID 26723650 DOI: 10.1063/1.4938088  1
2015 Bulik IW, Henderson TM, Scuseria GE. Can Single-Reference Coupled Cluster Theory Describe Static Correlation? Journal of Chemical Theory and Computation. 11: 3171-9. PMID 26575754 DOI: 10.1021/acs.jctc.5b00422  1
2015 Peralta JE, Hod O, Scuseria GE. Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations. Journal of Chemical Theory and Computation. 11: 3661-8. PMID 26574449 DOI: 10.1021/acs.jctc.5b00494  1
2015 Bytautas L, Scuseria GE, Ruedenberg K. Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2. The Journal of Chemical Physics. 143: 094105. PMID 26342357 DOI: 10.1063/1.4929904  1
2015 Garza AJ, Bulik IW, Henderson TM, Scuseria GE. Range separated hybrids of pair coupled cluster doubles and density functionals. Physical Chemistry Chemical Physics : Pccp. 17: 22412-22. PMID 26249820 DOI: 10.1039/c5cp02773j  1
2015 Henderson TM, Bulik IW, Scuseria GE. Pair extended coupled cluster doubles. The Journal of Chemical Physics. 142: 214116. PMID 26049488 DOI: 10.1063/1.4921986  0.56
2015 Garza AJ, Bulik IW, Henderson TM, Scuseria GE. Synergy between pair coupled cluster doubles and pair density functional theory. The Journal of Chemical Physics. 142: 044109. PMID 25637971 DOI: 10.1063/1.4906607  0.56
2015 Tao J, Fang Y, Hao P, Scuseria GE, Ruzsinszky A, Perdew JP. Van der Waals coefficients beyond the classical shell model. The Journal of Chemical Physics. 142: 024312. PMID 25591358 DOI: 10.1063/1.4905259  1
2015 Jiménez-Hoyos CA, Scuseria GE. Cluster-based mean-field and perturbative description of strongly correlated fermion systems: Application to the one- and two-dimensional Hubbard model Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/PhysRevB.92.085101  1
2015 Wahlen-Strothman JM, Jiménez-Hoyos CA, Henderson TM, Scuseria GE. Lie algebraic similarity transformed Hamiltonians for lattice model systems Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/PhysRevB.91.041114  1
2015 Garza AJ, Bulik IW, Alencar AGS, Sun J, Perdew JP, Scuseria GE. Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions Molecular Physics. 1-21. DOI: 10.1080/00268976.2015.1123315  1
2015 Garza AJ, Scuseria GE, Ruzsinszky A, Sun J, Perdew JP. The two pillars: density and spin-density functional theories Molecular Physics. 1-4. DOI: 10.1080/00268976.2015.1114165  1
2015 Henderson TM, Bulik IW, Scuseria GE. Pair extended coupled cluster doubles Journal of Chemical Physics. 142. DOI: 10.1063/1.4921986  1
2015 Garza AJ, Scuseria GE. On the equivalence of LIST and DIIS methods for convergence acceleration Journal of Chemical Physics. 142. DOI: 10.1063/1.4919283  1
2015 Garza AJ, Bulik IW, Henderson TM, Scuseria GE. Synergy between pair coupled cluster doubles and pair density functional theory Journal of Chemical Physics. 142. DOI: 10.1063/1.4906607  1
2015 Garza AJ, Osman OI, Asiri AM, Scuseria GE. Can gap tuning schemes of long-range corrected hybrid functionals improve the description of hyperpolarizabilities? Journal of Physical Chemistry B. 119: 1202-1212. DOI: 10.1021/jp507226v  1
2014 McCoy AB, Scuseria GE. Developments in Theoretical Chemistry. Journal of Chemical Theory and Computation. 10: 895-6. PMID 26580167 DOI: 10.1021/ct500157b  1
2014 Henderson TM, Bulik IW, Stein T, Scuseria GE. Seniority-based coupled cluster theory. The Journal of Chemical Physics. 141: 244104. PMID 25554130 DOI: 10.1063/1.4904384  0.56
2014 Zhao J, Jiménez-Hoyos CA, Scuseria GE, Huerga D, Dukelsky J, Rombouts SM, Ortiz G. Composite fermion-boson mapping for fermionic lattice models. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 26: 455601. PMID 25318823 DOI: 10.1088/0953-8984/26/45/455601  0.64
2014 Jiménez-Hoyos CA, Rodríguez-Guzmán R, Scuseria GE. Polyradical character and spin frustration in fullerene molecules: An ab initio non-collinear hartree-fock study Journal of Physical Chemistry A. 118: 9925-9940. PMID 25254432 DOI: 10.1021/jp508383z  1
2014 Garza AJ, Jiménez-Hoyos CA, Scuseria GE. Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories. The Journal of Chemical Physics. 140: 244102. PMID 24985613 DOI: 10.1063/1.4883491  0.64
2014 Stein T, Henderson TM, Scuseria GE. Seniority zero pair coupled cluster doubles theory. The Journal of Chemical Physics. 140: 214113. PMID 24907996 DOI: 10.1063/1.4880819  0.56
2014 Schutski R, Jiménez-Hoyos CA, Scuseria GE. Analytic energy gradient for the projected Hartree-Fock method. The Journal of Chemical Physics. 140: 204101. PMID 24880260 DOI: 10.1063/1.4876490  0.64
2014 Shepherd JJ, Henderson TM, Scuseria GE. Range-separated Brueckner coupled cluster doubles theory. Physical Review Letters. 112: 133002. PMID 24745412 DOI: 10.1103/PhysRevLett.112.133002  0.56
2014 Shepherd JJ, Henderson TM, Scuseria GE. Coupled cluster channels in the homogeneous electron gas. The Journal of Chemical Physics. 140: 124102. PMID 24697419 DOI: 10.1063/1.4867783  0.56
2014 McCoy AB, Scuseria GE. Developments in theoretical chemistry. The Journal of Physical Chemistry. A. 118: 1759-60. PMID 24621227 DOI: 10.1021/jp501856d  1
2014 Stein T, Jiménez-Hoyos CA, Scuseria GE. Stability of hemi-bonded vs proton-transferred structures of (H2O)2 +, (H2S)2 +, and (H2Se)2 + studied with projected hartree-fock methods Journal of Physical Chemistry A. 118: 7261-7266. PMID 24437943 DOI: 10.1021/jp410713d  1
2014 Shepherd JJ, Henderson TM, Scuseria GE. Range-separated Brueckner coupled cluster doubles theory Physical Review Letters. 112. DOI: 10.1103/PhysRevLett.112.133002  1
2014 Henderson TM, Scuseria GE, Dukelsky J, Signoracci A, Duguet T. Quasiparticle coupled cluster theory for pairing interactions Physical Review C - Nuclear Physics. 89. DOI: 10.1103/PhysRevC.89.054305  1
2014 Rodríguez-Guzmán R, Jiménez-Hoyos CA, Scuseria GE. Variational description of the ground state of the repulsive two-dimensional Hubbard model in terms of nonorthogonal symmetry-projected Slater determinants Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/PhysRevB.90.195110  1
2014 Shepherd JJ, Scuseria GE, Spencer JS. Sign problem in full configuration interaction quantum Monte Carlo: Linear and sublinear representation regimes for the exact wave function Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/PhysRevB.90.155130  1
2014 Rodríguez-Guzmán R, Jiménez-Hoyos CA, Scuseria GE. Multireference symmetry-projected variational approximation for the ground state of the doped one-dimensional Hubbard model Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/PhysRevB.89.195109  1
2014 Shi H, Jiménez-Hoyos CA, Rodríguez-Guzmán R, Scuseria GE, Zhang S. Symmetry-projected wave functions in quantum Monte Carlo calculations Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/PhysRevB.89.125129  1
2014 Bulik IW, Scuseria GE, Dukelsky J. Density matrix embedding from broken symmetry lattice mean fields Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/PhysRevB.89.035140  1
2014 Zhao J, Jiménez-Hoyos CA, Scuseria GE, Huerga D, Dukelsky J, Rombouts SMA, Ortiz G. Composite fermion-boson mapping for fermionic lattice models Journal of Physics Condensed Matter. 26. DOI: 10.1088/0953-8984/26/45/455601  1
2014 Garza AJ, Osman OI, Wazzan NA, Khan SB, Asiri AM, Scuseria GE. Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals Molecular Physics. 112: 3165-3172. DOI: 10.1080/00268976.2014.934312  1
2014 Bytautas L, Jiménez-Hoyos CA, Rodríguez-Guzmán R, Scuseria GE. Potential energy curves for Mo 2: Multi-component symmetry-projected Hartree-Fock and beyond Molecular Physics. 112: 1938-1946. DOI: 10.1080/00268976.2013.874623  1
2014 Henderson TM, Bulik IW, Stein T, Scuseria GE. Seniority-based coupled cluster theory Journal of Chemical Physics. 141. DOI: 10.1063/1.4904384  1
2014 Bulik IW, Chen W, Scuseria GE. Electron correlation in solids via density embedding theory Journal of Chemical Physics. 141. DOI: 10.1063/1.4891861  1
2014 Garza AJ, Jiménez-Hoyos CA, Scuseria GE. Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories Journal of Chemical Physics. 140. DOI: 10.1063/1.4883491  1
2014 Stein T, Henderson TM, Scuseria GE. Seniority zero pair coupled cluster doubles theory Journal of Chemical Physics. 140. DOI: 10.1063/1.4880819  1
2014 Schutski R, Jiménez-Hoyos CA, Scuseria GE. Analytic energy gradient for the projected Hartree-Fock method Journal of Chemical Physics. 140. DOI: 10.1063/1.4876490  1
2014 Shepherd JJ, Henderson TM, Scuseria GE. Coupled cluster channels in the homogeneous electron gas Journal of Chemical Physics. 140. DOI: 10.1063/1.4867783  1
2014 Garza AJ, Wazzan NA, Asiri AM, Scuseria GE. Can short- and middle-range hybrids describe the hyperpolarizabilities of long-range charge-transfer compounds? Journal of Physical Chemistry A. 118: 11787-11796. DOI: 10.1021/jp510062b  1
2014 Nickel DV, Garza AJ, Scuseria GE, Mittleman DM. The isotropic molecular polarizabilities of single methyl-branched alkanes in the terahertz range Chemical Physics Letters. 592: 292-296. DOI: 10.1016/j.cplett.2013.12.055  1
2014 Garza AJ, Osman OI, Wazzan NA, Khan SB, Asiri AM, Scuseria GE. A computational study of the nonlinear optical properties of carbazole derivatives: Theory refines experiment Theoretical Chemistry Accounts. 133: 1-8. DOI: 10.1007/s00214-014-1458-9  1
2013 Ellis JK, Martin RL, Scuseria GE. On Pair Functions for Strong Correlations. Journal of Chemical Theory and Computation. 9: 2857-69. PMID 26583969 DOI: 10.1021/ct400307d  0.6
2013 Sun J, Xiao B, Fang Y, Haunschild R, Hao P, Ruzsinszky A, Csonka GI, Scuseria GE, Perdew JP. Density functionals that recognize covalent, metallic, and weak bonds. Physical Review Letters. 111: 106401. PMID 25166685  0.6
2013 Henderson TM, Scuseria GE. Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock. The Journal of Chemical Physics. 139: 234113. PMID 24359358 DOI: 10.1063/1.4848075  0.56
2013 Jiménez-Hoyos CA, Rodríguez-Guzmán R, Scuseria GE. Excited electronic states from a variational approach based on symmetry-projected Hartree-Fock configurations. The Journal of Chemical Physics. 139: 224110. PMID 24329059 DOI: 10.1063/1.4840097  0.64
2013 Jiménez-Hoyos CA, Rodríguez-Guzmán R, Scuseria GE. Multi-component symmetry-projected approach for molecular ground state correlations. The Journal of Chemical Physics. 139: 204102. PMID 24289339 DOI: 10.1063/1.4832476  0.64
2013 Cui Y, Bulik IW, Jiménez-Hoyos CA, Henderson TM, Scuseria GE. Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration. The Journal of Chemical Physics. 139: 154107. PMID 24160500 DOI: 10.1063/1.4824905  0.64
2013 Rusakov AA, Frisch MJ, Scuseria GE. Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals. The Journal of Chemical Physics. 139: 114110. PMID 24070282 DOI: 10.1063/1.4821352  1
2013 Scuseria GE, Henderson TM, Bulik IW. Particle-particle and quasiparticle random phase approximations: connections to coupled cluster theory. The Journal of Chemical Physics. 139: 104113. PMID 24050334 DOI: 10.1063/1.4820557  0.56
2013 Rivero P, Jiménez-Hoyos CA, Scuseria GE. Predicting singlet-triplet energy splittings with projected Hartree-Fock methods. The Journal of Physical Chemistry. A. 117: 8073-80. PMID 23865687 DOI: 10.1021/jp405755z  0.64
2013 Bulik IW, Zaleśny R, Bartkowiak W, Luis JM, Kirtman B, Scuseria GE, Avramopoulos A, Reis H, Papadopoulos MG. Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities Journal of Computational Chemistry. 34: 1775-1784. PMID 23677638 DOI: 10.1002/jcc.23316  1
2013 Rivero P, Jiménez-Hoyos CA, Scuseria GE. Entanglement and polyradical character of polycyclic aromatic hydrocarbons predicted by projected Hartree-Fock theory. The Journal of Physical Chemistry. B. 117: 12750-8. PMID 23668255 DOI: 10.1021/jp401478v  0.64
2013 Garza AJ, Jiménez-Hoyos CA, Scuseria GE. Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories. The Journal of Chemical Physics. 138: 134102. PMID 23574203 DOI: 10.1063/1.4796545  0.64
2013 El-Mellouhi F, Brothers EN, Lucero MJ, Scuseria GE. Neutral defects in SrTiO3 studied with screened hybrid density functional theory. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 135501. PMID 23454809 DOI: 10.1088/0953-8984/25/13/135501  0.64
2013 Sun J, Haunschild R, Xiao B, Bulik IW, Scuseria GE, Perdew JP. Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence. The Journal of Chemical Physics. 138: 044113. PMID 23387574 DOI: 10.1063/1.4789414  1
2013 Wen XD, Martin RL, Henderson TM, Scuseria GE. Density functional theory studies of the electronic structure of solid state actinide oxides. Chemical Reviews. 113: 1063-96. PMID 23252457 DOI: 10.1021/cr300374y  1
2013 Wen XD, Martin RL, Scuseria GE, Rudin SP, Batista ER, Burrell AK. Screened hybrid and DFT + U studies of the structural, electronic, and optical properties of U3O8. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 25: 025501. PMID 23178751 DOI: 10.1088/0953-8984/25/2/025501  1
2013 Sun J, Xiao B, Fang Y, Haunschild R, Hao P, Ruzsinszky A, Csonka GI, Scuseria GE, Perdew JP. Density functionals that recognize covalent, metallic, and weak bonds Physical Review Letters. 111. DOI: 10.1103/PhysRevLett.111.106401  1
2013 Huerga D, Dukelsky J, Scuseria GE. Composite boson mapping for lattice boson systems Physical Review Letters. 111. DOI: 10.1103/PhysRevLett.111.045701  1
2013 El-Mellouhi F, Brothers EN, Lucero MJ, Scuseria GE. Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3 Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.214102  1
2013 Xiao B, Sun J, Ruzsinszky A, Feng J, Haunschild R, Scuseria GE, Perdew JP. Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.184103  1
2013 Ren X, Rinke P, Scuseria GE, Scheffler M. Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.035120  1
2013 Rodríguez-Guzmán R, Jiménez-Hoyos CA, Schutski R, Scuseria GE. Multireference symmetry-projected variational approaches for ground and excited states of the one-dimensional Hubbard model Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/PhysRevB.87.235129  1
2013 Bulik IW, Scalmani G, Frisch MJ, Scuseria GE. Noncollinear density functional theory having proper invariance and local torque properties Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/PhysRevB.87.035117  1
2013 El-Mellouhi F, Brothers EN, Lucero MJ, Bulik IW, Scuseria GE. Structural phase transitions of the metal oxide perovskites SrTiO 3, LaAlO3, and LaTiO3 studied with a screened hybrid functional Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/PhysRevB.87.035107  1
2013 El-Mellouhi F, Brothers EN, Lucero MJ, Scuseria GE. Neutral defects in SrTiO3 studied with screened hybrid density functional theory Journal of Physics Condensed Matter. 25. DOI: 10.1088/0953-8984/25/13/135501  1
2013 Henderson TM, Scuseria GE. Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock Journal of Chemical Physics. 139. DOI: 10.1063/1.4848075  1
2013 Jiménez-Hoyos CA, Rodríguez-Guzmán R, Scuseria GE. Excited electronic states from a variational approach based on symmetry-projected Hartree-Fock configurations Journal of Chemical Physics. 139. DOI: 10.1063/1.4840097  1
2013 Jiménez-Hoyos CA, Rodríguez-Guzmán R, Scuseria GE. Multi-component symmetry-projected approach for molecular ground state correlations Journal of Chemical Physics. 139. DOI: 10.1063/1.4832476  1
2013 Cui Y, Bulik IW, Jiménez-Hoyos CA, Henderson TM, Scuseria GE. Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration Journal of Chemical Physics. 139. DOI: 10.1063/1.4824905  1
2013 Scuseria GE, Henderson TM, Bulik IW. Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory Journal of Chemical Physics. 139. DOI: 10.1063/1.4820557  1
2013 Garza AJ, Jiménez-Hoyos CA, Scuseria GE. Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories Journal of Chemical Physics. 138. DOI: 10.1063/1.4796545  1
2013 Mark McCleskey T, Bauer E, Jia Q, Burrell AK, Scott BL, Conradson SD, Mueller A, Roy L, Wen X, Scuseria GE, Martin RL. Optical band gap of NpO2 and PuO2 from optical absorbance of epitaxial films Journal of Applied Physics. 113. DOI: 10.1063/1.4772595  1
2013 Rivero P, Jiménez-Hoyos CA, Scuseria GE. Predicting singlet-triplet energy splittings with projected hartree-fock methods Journal of Physical Chemistry A. 117: 8073-8080. DOI: 10.1021/jp405755z  1
2013 Wen XD, Martin RL, Scuseria GE, Rudin SP, Batista ER. A screened hybrid DFT study of actinide oxides, nitrides, and carbides Journal of Physical Chemistry C. 117: 13122-13128. DOI: 10.1021/jp403141t  1
2013 Rivero P, Jiménez-Hoyos CA, Scuseria GE. Entanglement and polyradical character of polycyclic aromatic hydrocarbons predicted by projected Hartree-Fock theory Journal of Physical Chemistry B. 117: 12750-12758. DOI: 10.1021/jp401478v  1
2013 Ellis JK, Martin RL, Scuseria GE. On pair functions for strong correlations Journal of Chemical Theory and Computation. 9: 2857-2869. DOI: 10.1021/ct400307d  1
2013 Heck KN, Janesko BG, Scuseria GE, Halas NJ, Wong MS. Using catalytic and surface-enhanced Raman spectroscopy-active gold nanoshells to understand the role of basicity in glycerol oxidation Acs Catalysis. 3: 2430-2435. DOI: 10.1021/cs400643f  1
2013 Garza AJ, Scuseria GE, Khan SB, Asiri AM. Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic materials Chemical Physics Letters. 575: 122-125. DOI: 10.1016/j.cplett.2013.04.081  1
2013 Garza AJ, Osman OI, Wazzan NA, Khan SB, Scuseria GE, Asiri AM. Photochromic and nonlinear optical properties of fulgides: A density functional theory study Computational and Theoretical Chemistry. 1022: 82-85. DOI: 10.1016/j.comptc.2013.08.021  1
2013 Garza AJ, Osman OI, Scuseria GE, Wazzan NA, Khan SB, Asiri AM. Nonlinear optical properties of DPO and DMPO: A theoretical and computational study Theoretical Chemistry Accounts. 132. DOI: 10.1007/s00214-013-1384-2  1
2012 Samanta K, Jiménez-Hoyos CA, Scuseria GE. Exploring Copper Oxide Cores Using the Projected Hartree-Fock Method. Journal of Chemical Theory and Computation. 8: 4944-9. PMID 26593188 DOI: 10.1021/ct300689e  0.64
2012 Haunschild R, Perdew JP, Scuseria GE. Insensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parameters. The Journal of Chemical Physics. 137: 224104. PMID 23248984 DOI: 10.1063/1.4769790  0.6
2012 Wen XD, Rudin SP, Batista ER, Clark DL, Scuseria GE, Martin RL. Rotational rehybridization and the high temperature phase of UC2. Inorganic Chemistry. 51: 12650-9. PMID 23148624 DOI: 10.1021/ic301133m  1
2012 Wen XD, Martin RL, Roy LE, Scuseria GE, Rudin SP, Batista ER, McCleskey TM, Scott BL, Bauer E, Joyce JJ, Durakiewicz T. Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): a screened hybrid density functional study. The Journal of Chemical Physics. 137: 154707. PMID 23083184 DOI: 10.1063/1.4757615  1
2012 Haunschild R, Odashima MM, Scuseria GE, Perdew JP, Capelle K. Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: implementation via local hybrids and thermochemical assessment. The Journal of Chemical Physics. 136: 184102. PMID 22583272 DOI: 10.1063/1.4712017  0.6
2012 Jiménez-Hoyos CA, Henderson TM, Tsuchimochi T, Scuseria GE. Projected Hartree-Fock theory. The Journal of Chemical Physics. 136: 164109. PMID 22559472 DOI: 10.1063/1.4705280  1
2012 Lucero MJ, Henderson TM, Scuseria GE. Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional Journal of Physics Condensed Matter. 24. PMID 22417942 DOI: 10.1088/0953-8984/24/14/145504  1
2012 Rodríguez-Guzmán R, Schmid KW, Jiménez-Hoyos CA, Scuseria GE. Symmetry-projected variational approach for ground and excited states of the two-dimensional Hubbard model Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/PhysRevB.85.245130  1
2012 Jiménez-Hoyos CA, Rodríguez-Guzmán R, Scuseria GE. N-electron Slater determinants from nonunitary canonical transformations of fermion operators Physical Review a - Atomic, Molecular, and Optical Physics. 86. DOI: 10.1103/PhysRevA.86.052102  1
2012 Paier J, Ren X, Rinke P, Scuseria GE, Grüneis A, Kresse G, Scheffler M. Assessment of correlation energies based on the random-phase approximation New Journal of Physics. 14. DOI: 10.1088/1367-2630/14/4/043002  1
2012 Haunschild R, Perdew JP, Scuseria GE. Insensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parameters Journal of Chemical Physics. 137. DOI: 10.1063/1.4769790  1
2012 Garza AJ, Scuseria GE. Comparison of self-consistent field convergence acceleration techniques Journal of Chemical Physics. 137. DOI: 10.1063/1.4740249  1
2012 Haunschild R, Odashima MM, Scuseria GE, Perdew JP, Capelle K. Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment Journal of Chemical Physics. 136. DOI: 10.1063/1.4712017  1
2012 Jiménez-Hoyos CA, Henderson TM, Tsuchimochi T, Scuseria GE. Projected Hartree-Fock theory Journal of Chemical Physics. 136. DOI: 10.1063/1.4705280  1
2012 Bytautas L, Matsunaga N, Scuseria GE, Ruedenberg K. Accurate potential energy curve for B 2. Ab initio elucidation of the experimentally elusive ground state rotation-vibration spectrum Journal of Physical Chemistry A. 116: 1717-1729. DOI: 10.1021/jp210473e  1
2012 Samanta K, Jiménez-Hoyos CA, Scuseria GE. Exploring copper oxide cores using the projected hartree-fock method Journal of Chemical Theory and Computation. 8: 4944-4949. DOI: 10.1021/ct300689e  1
2012 Morales MA, McMinis J, Clark BK, Kim J, Scuseria GE. Multideterminant wave functions in quantum Monte Carlo Journal of Chemical Theory and Computation. 8: 2181-2188. DOI: 10.1021/ct3003404  1
2011 Jiménez-Hoyos CA, Henderson TM, Scuseria GE. Generalized Hartree-Fock Description of Molecular Dissociation. Journal of Chemical Theory and Computation. 7: 2667-2674. PMID 26605457 DOI: 10.1021/ct200345a  0.64
2011 Clark BK, Morales MA, McMinis J, Kim J, Scuseria GE. Computing the energy of a water molecule using multideterminants: a simple, efficient algorithm. The Journal of Chemical Physics. 135: 244105. PMID 22225142 DOI: 10.1063/1.3665391  1
2011 Scuseria GE, Jiménez-Hoyos CA, Henderson TM, Samanta K, Ellis JK. Projected quasiparticle theory for molecular electronic structure. The Journal of Chemical Physics. 135: 124108. PMID 21974513 DOI: 10.1063/1.3643338  0.64
2011 Irelan RM, Henderson TM, Scuseria GE. Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation. The Journal of Chemical Physics. 135: 094105. PMID 21913751 DOI: 10.1063/1.3630951  0.56
2011 Bytautas L, Henderson TM, Jiménez-Hoyos CA, Ellis JK, Scuseria GE. Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy. The Journal of Chemical Physics. 135: 044119. PMID 21806102 DOI: 10.1063/1.3613706  0.64
2011 Ellis JK, Jiménez-Hoyos CA, Henderson TM, Tsuchimochi T, Scuseria GE. Constrained-pairing mean-field theory. V. Triplet pairing formalism. The Journal of Chemical Physics. 135: 034112. PMID 21786992 DOI: 10.1063/1.3610650  1
2011 Labat F, Pouchan C, Adamo C, Scuseria GE. Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice Journal of Computational Chemistry. 32: 2177-2185. PMID 21541956 DOI: 10.1002/jcc.21801  1
2011 Barone V, Hod O, Peralta JE, Scuseria GE. Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional. Accounts of Chemical Research. 44: 269-79. PMID 21388164 DOI: 10.1021/ar100137c  1
2011 Tsuchimochi T, Scuseria GE. Constrained active space unrestricted mean-field methods for controlling spin-contamination. The Journal of Chemical Physics. 134: 064101. PMID 21322655 DOI: 10.1063/1.3549134  1
2011 El-Mellouhi F, Brothers EN, Lucero MJ, Scuseria GE. Modeling of the cubic and antiferrodistortive phases of SrTiO3 with screened hybrid density functional theory Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.115122  1
2011 Lucero MJ, Aguilera I, Diaconu CV, Palacios P, Wahnón P, Scuseria GE. Screened hybrid and self-consistent GW calculations of cadmium/magnesium indium sulfide materials Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.205128  1
2011 Joyce JJ, Durakiewicz T, Graham KS, Bauer ED, Moore DP, Mitchell JN, Kennison JA, Martin RL, Roy LE, Scuseria GE. Pu electronic structure and photoelectron spectroscopy Journal of Physics: Conference Series. 273. DOI: 10.1088/1742-6596/273/1/012023  1
2011 Ellis JK, Lucero MJ, Scuseria GE. The indirect to direct band gap transition in multilayered MoS 2 as predicted by screened hybrid density functional theory Applied Physics Letters. 99. DOI: 10.1063/1.3672219  1
2011 Scuseria GE, Jiménez-Hoyos CA, Henderson TM, Samanta K, Ellis JK. Projected quasiparticle theory for molecular electronic structure Journal of Chemical Physics. 135. DOI: 10.1063/1.3643338  1
2011 Irelan RM, Henderson TM, Scuseria GE. Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation Journal of Chemical Physics. 135. DOI: 10.1063/1.3630951  1
2011 Bytautas L, Henderson TM, Jiménez-Hoyos CA, Ellis JK, Scuseria GE. Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy Journal of Chemical Physics. 135. DOI: 10.1063/1.3613706  1
2011 Ellis JK, Jiménez-Hoyos CA, Henderson TM, Tsuchimochi T, Scuseria GE. Constrained-pairing mean-field theory. V. Triplet pairing formalism Journal of Chemical Physics. 135. DOI: 10.1063/1.3610650  1
2011 Tsuchimochi T, Scuseria GE. Constrained active space unrestricted mean-field methods for controlling spin-contamination Journal of Chemical Physics. 134. DOI: 10.1063/1.3549134  1
2011 Jiménez-Hoyos CA, Henderson TM, Scuseria GE. Generalized Hartree-Fock description of molecular dissociation Journal of Chemical Theory and Computation. 7: 2667-2674. DOI: 10.1021/ct200345a  1
2011 Henderson TM, Paier J, Scuseria GE. Accurate Treatment of Solids with the HSE Screened Hybrid Advanced Calculations For Defects in Materials: Electronic Structure Methods. 97-110. DOI: 10.1002/9783527638529.ch6  1
2010 Tsuchimochi T, Scuseria GE. Communication: ROHF theory made simple. The Journal of Chemical Physics. 133: 141102. PMID 20949979 DOI: 10.1063/1.3503173  1
2010 Haunschild R, Henderson TM, Jiménez-Hoyos CA, Scuseria GE. Many-electron self-interaction and spin polarization errors in local hybrid density functionals. The Journal of Chemical Physics. 133: 134116. PMID 20942532 DOI: 10.1063/1.3478534  0.64
2010 Tsuchimochi T, Henderson TM, Scuseria GE, Savin A. Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory. The Journal of Chemical Physics. 133: 134108. PMID 20942524 DOI: 10.1063/1.3490478  1
2010 Paier J, Janesko BG, Henderson TM, Scuseria GE, Grüneis A, Kresse G. Hybrid functionals including random phase approximation correlation and second-order screened exchange. The Journal of Chemical Physics. 132: 094103. PMID 20210385 DOI: 10.1063/1.3317437  0.56
2010 Tsuchimochi T, Scuseria GE, Savin A. Constrained-pairing mean-field theory. III. Inclusion of density functional exchange and correlation effects via alternative densities. The Journal of Chemical Physics. 132: 024111. PMID 20095667 DOI: 10.1063/1.3292640  1
2010 Henderson TM, Scuseria GE. The connection between self-interaction and static correlation: A random phase approximation perspective Molecular Physics. 108: 2511-2517. DOI: 10.1080/00268976.2010.507227  1
2010 Tsuchimochi T, Scuseria GE. Communication: ROHF theory made simple Journal of Chemical Physics. 133. DOI: 10.1063/1.3503173  1
2010 Tsuchimochi T, Henderson TM, Scuseria GE, Savin A. Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory Journal of Chemical Physics. 133. DOI: 10.1063/1.3490478  1
2010 Haunschild R, Henderson TM, Jiménez-Hoyos CA, Scuseria GE. Many-electron self-interaction and spin polarization errors in local hybrid density functionals Journal of Chemical Physics. 133. DOI: 10.1063/1.3478534  1
2010 Haunschild R, Scuseria GE. Range-separated local hybrids Journal of Chemical Physics. 132. DOI: 10.1063/1.3451078  1
2010 Paier J, Janesko BG, Henderson TM, Scuseria GE, Grüneis A, Kresse G. Hybrid functionals including random phase approximation correlation and second-order screened exchange Journal of Chemical Physics. 132. DOI: 10.1063/1.3317437  1
2010 Joyce JJ, Durakiewicz T, Graham KS, Bauer ED, Moore DP, Mitchell JN, Kennison JA, McCleskey TM, Jia Q, Burrell AK, Bauer E, Martin RL, Roy LE, Scuseria GE. 5f electronic structure and fermiology of Pu materials Materials Research Society Symposium Proceedings. 1264: 93-98.  1
2010 Martin RL, Bauer E, Burrell AK, McCleskey TM, Scott BL, Jia Q, Durakiewicz T, Joyce JJ, Graham KS, Kozimor S, Conradson SR, Roy LE, Scuseria GE. Unexpected covalency in the actinide dioxides Plutonium Futures - the Science 2010. 3-4.  1
2010 Joyce JJ, Durakiewicz T, Graham KS, Bauer ED, Zhu JX, Martin RL, Wills JM, Roy LE, Mitchell JN, Moore DP, Kennison JA, McCleskey TM, Burrell AK, Bauer E, Jia Q, ... Scuseria GE, et al. Electronic structure and adaptive 5f character in plutonium materials Plutonium Futures - the Science 2010. 17-18.  1
2009 Ruzsinszky A, Csonka GI, Scuseria GE. Regularized Gradient Expansion for Atoms, Molecules, and Solids. Journal of Chemical Theory and Computation. 5: 763-769. PMID 26609581 DOI: 10.1021/ct8005369  1
2009 Weintraub E, Henderson TM, Scuseria GE. Long-Range-Corrected Hybrids Based on a New Model Exchange Hole. Journal of Chemical Theory and Computation. 5: 754-762. PMID 26609580 DOI: 10.1021/ct800530u  1
2009 Haunschild R, Janesko BG, Scuseria GE. Local hybrids as a perturbation to global hybrid functionals. The Journal of Chemical Physics. 131: 154112. PMID 20568852 DOI: 10.1063/1.3247288  1
2009 Janesko BG, Scuseria GE. The role of the reference state in long-range random phase approximation correlation. The Journal of Chemical Physics. 131: 154106. PMID 20568846 DOI: 10.1063/1.3250834  1
2009 Scuseria GE, Tsuchimochi T. Constrained-pairing mean-field theory. II. Exact treatment of dissociations to nondegenerate orbitals. The Journal of Chemical Physics. 131: 164119. PMID 19894939 DOI: 10.1063/1.3257965  1
2009 Janesko BG, Scuseria GE. Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals. Physical Chemistry Chemical Physics : Pccp. 11: 9677-86. PMID 19851545 DOI: 10.1039/b910905f  1
2009 Tsuchimochi T, Scuseria GE. Strong correlations via constrained-pairing mean-field theory. The Journal of Chemical Physics. 131: 121102. PMID 19791843 DOI: 10.1063/1.3237029  1
2009 Henderson TM, Izmaylov AF, Scalmani G, Scuseria GE. Can short-range hybrids describe long-range-dependent properties? The Journal of Chemical Physics. 131: 044108. PMID 19655838 DOI: 10.1063/1.3185673  1
2009 Janesko BG, Henderson TM, Scuseria GE. Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions. The Journal of Chemical Physics. 131: 034110. PMID 19624184 DOI: 10.1063/1.3176514  1
2009 Jiménez-Hoyos CA, Janesko BG, Scuseria GE. Evaluation of range-separated hybrid and other density functional approaches on test sets relevant for transition metal-based homogeneous catalysts. The Journal of Physical Chemistry. A. 113: 11742-9. PMID 19585973 DOI: 10.1021/jp902879m  1
2009 Hod O, Scuseria GE. Electromechanical properties of suspended graphene nanoribbons. Nano Letters. 9: 2619-22. PMID 19505116 DOI: 10.1021/nl900913c  1
2009 Janesko BG, Henderson TM, Scuseria GE. Screened hybrid density functionals for solid-state chemistry and physics. Physical Chemistry Chemical Physics : Pccp. 11: 443-54. PMID 19283261 DOI: 10.1039/b812838c  1
2009 Janesko BG, Henderson TM, Scuseria GE. Long-range-corrected hybrids including random phase approximation correlation. The Journal of Chemical Physics. 130: 081105. PMID 19256590 DOI: 10.1063/1.3090814  1
2009 Paier J, Diaconu CV, Scuseria GE, Guidon M, Vandevondele J, Hutter J. Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.174114  1
2009 Rivero P, Moreira IDPR, Scuseria GE, Illas F. Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.245129  1
2009 Jimenez-Hoyos CA, Janesko BG, Scuseria GE, Staroverov VN, Perdew JP. Assessment of a density functional with full exact exchange and balanced non-locality of correlation Molecular Physics. 107: 1077-1088. DOI: 10.1080/00268970902740555  1
2009 Kundu J, Neumann O, Janesko BG, Zhang D, Lal S, Barhoumi A, Scuseria GE, Halas NJ. Adenine-and adenosine monophosphate (AMP)-gold binding interactions studied by surface-enhanced raman and infrared spectroscopies Journal of Physical Chemistry C. 113: 14390-14397. DOI: 10.1021/jp903126f  1
2009 Janesko BG, Scuseria GE. Molecule-surface orientational averaging in surface enhanced Raman optical activity spectroscopy Journal of Physical Chemistry C. 113: 9445-9449. DOI: 10.1021/jp9025514  1
2009 Henderson TM, Janesko BG, Scuseria GE, Savin A. Locally range-separated hybrids as linear combinations of range-separated local hybrids International Journal of Quantum Chemistry. 109: 2023-2032. DOI: 10.1002/qua.22049  1
2008 Henderson TM, Izmaylov AF, Scuseria GE, Savin A. Assessment of a Middle-Range Hybrid Functional. Journal of Chemical Theory and Computation. 4: 1254-62. PMID 26631701 DOI: 10.1021/ct800149y  1
2008 Jacquemin D, Perpète EA, Scuseria GE, Ciofini I, Adamo C. TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids. Journal of Chemical Theory and Computation. 4: 123-35. PMID 26619986 DOI: 10.1021/ct700187z  1
2008 Heck KN, Janesko BG, Scuseria GE, Halas NJ, Wong MS. Observing metal-catalyzed chemical reactions in situ using surface-enhanced Raman spectroscopy on Pd-Au nanoshells Journal of the American Chemical Society. 130: 16592-16600. PMID 19554693 DOI: 10.1021/ja803556k  1
2008 Hod O, Scuseria GE. Half-metallic zigzag carbon nanotube dots. Acs Nano. 2: 2243-9. PMID 19206389 DOI: 10.1021/nn8004069  1
2008 Scuseria GE, Henderson TM, Sorensen DC. The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach. The Journal of Chemical Physics. 129: 231101. PMID 19102519 DOI: 10.1063/1.3043729  1
2008 Rivero P, Moreira Ide P, Illas F, Scuseria GE. Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems. The Journal of Chemical Physics. 129: 184110. PMID 19045389 DOI: 10.1063/1.3006419  1
2008 Janesko BG, Krukau AV, Scuseria GE. Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization. The Journal of Chemical Physics. 129: 124110. PMID 19045009 DOI: 10.1063/1.2980056  1
2008 Krukau AV, Scuseria GE, Perdew JP, Savin A. Hybrid functionals with local range separation. The Journal of Chemical Physics. 129: 124103. PMID 19045002 DOI: 10.1063/1.2978377  1
2008 Brothers EN, Scuseria GE. Enhanced enthalpies of formation from density functional theory through molecular reference states. The Journal of Physical Chemistry. A. 112: 13706-11. PMID 19032054 DOI: 10.1021/jp8061652  1
2008 Henderson TM, Janesko BG, Scuseria GE. Range separation and local hybridization in density functional theory. The Journal of Physical Chemistry. A. 112: 12530-42. PMID 19006280 DOI: 10.1021/jp806573k  1
2008 Jiménez-Hoyos CA, Janesko BG, Scuseria GE. Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities. Physical Chemistry Chemical Physics : Pccp. 10: 6621-9. PMID 18989473 DOI: 10.1039/b810877c  1
2008 Curl RF, Lee MK, Scuseria GE. C60 buckminsterfullerene high yields unraveled. The Journal of Physical Chemistry. A. 112: 11951-5. PMID 18956857 DOI: 10.1021/jp806951v  1
2008 Levin CS, Kundu J, Janesko BG, Scuseria GE, Raphael RM, Halas NJ. Interactions of ibuprofen with hybrid lipid bilayers probed by complementary surface-enhanced vibrational spectroscopies. The Journal of Physical Chemistry. B. 112: 14168-75. PMID 18942873 DOI: 10.1021/jp804374e  1
2008 Izmaylov AF, Scuseria GE. 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? The Journal of Chemical Physics. 129: 034101. PMID 18647010 DOI: 10.1063/1.2953701  1
2008 Brothers EN, Izmaylov AF, Normand JO, Barone V, Scuseria GE. Accurate solid-state band gaps via screened hybrid electronic structure calculations. The Journal of Chemical Physics. 129: 011102. PMID 18624460 DOI: 10.1063/1.2955460  1
2008 Roy LE, Durakiewicz T, Martin RL, Peralta JE, Scuseria GE, Olson CG, Joyce JJ, Guziewicz E. Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory. Journal of Computational Chemistry. 29: 2288-94. PMID 18615406 DOI: 10.1002/jcc.21036  1
2008 Janesko BG, Scuseria GE. Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals. The Journal of Chemical Physics. 128: 244112. PMID 18601322 DOI: 10.1063/1.2940738  1
2008 Izmaylov AF, Scuseria GE. Resolution of the identity atomic orbital Laplace transformed second order Møller-Plesset theory for nonconducting periodic systems. Physical Chemistry Chemical Physics : Pccp. 10: 3421-9. PMID 18535725 DOI: 10.1039/b803274m  1
2008 Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X, Burke K. Restoring the density-gradient expansion for exchange in solids and surfaces. Physical Review Letters. 100: 136406. PMID 18517979  1
2008 Henderson TM, Janesko BG, Scuseria GE. Generalized gradient approximation model exchange holes for range-separated hybrids. The Journal of Chemical Physics. 128: 194105. PMID 18500854 DOI: 10.1063/1.2921797  1
2008 Infante I, Gagliardi L, Scuseria GE. Is fullerene C60 large enough to host a multiply bonded dimetal? Journal of the American Chemical Society. 130: 7459-65. PMID 18479110 DOI: 10.1021/ja800847j  1
2008 Marom N, Hod O, Scuseria GE, Kronik L. Electronic structure of copper phthalocyanine: a comparative density functional theory study. The Journal of Chemical Physics. 128: 164107. PMID 18447421 DOI: 10.1063/1.2898540  1
2008 Janesko BG, Scuseria GE. Parameterized local hybrid functionals from density-matrix similarity metrics. The Journal of Chemical Physics. 128: 084111. PMID 18315037 DOI: 10.1063/1.2831556  1
2008 Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X, Burke K. Perdew et al. Reply: Physical Review Letters. 101. DOI: 10.1103/PhysRevLett.101.239702  1
2008 Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X, Burke K. Restoring the density-gradient expansion for exchange in solids and surfaces Physical Review Letters. 100. DOI: 10.1103/PhysRevLett.100.136406  1
2008 Izmaylov AF, Scuseria GE. Analytical infrared intensities for periodic systems with local basis sets Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.165131  1
2008 Hod O, Barone V, Scuseria GE. Half-metallic graphene nanodots: A comprehensive first-principles theoretical study Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.035411  1
2008 Perdew JP, Staroverov VN, Tao J, Scuseria GE. Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction Physical Review a - Atomic, Molecular, and Optical Physics. 78. DOI: 10.1103/PhysRevA.78.052513  1
2008 Ruzsinszky A, Perdew JP, Csonka GI, Scuseria GE, Vydrov OA. Understanding and correcting the self-interaction error in the electrical response of hydrogen chains Physical Review a - Atomic, Molecular, and Optical Physics. 77. DOI: 10.1103/PhysRevA.77.060502  1
2008 Tao J, Staroverov VN, Scuseria GE, Perdew JP. Exact-exchange energy density in the gauge of a semilocal density-functional approximation Physical Review a - Atomic, Molecular, and Optical Physics. 77. DOI: 10.1103/PhysRevA.77.012509  1
2008 Krukau AV, Scuseria GE, Perdew JP, Savin A. Hybrid functionals with local range separation Journal of Chemical Physics. 129. DOI: 10.1063/1.2978377  1
2008 Brothers EN, Izmaylov AF, Scuseria GE, Kudin KN. Analytically calculated polarizability of carbon nanotubes: Single wall, coaxial, and bundled systems Journal of Physical Chemistry C. 112: 1396-1400. DOI: 10.1021/jp709931r  1
2008 Henderson TM, Izmaylov AF, Scuseria GE, Savin A. Assessment of a middle-range hybrid functional Journal of Chemical Theory and Computation. 4: 1254-1262. DOI: 10.1021/ct800149y  1
2008 Jacquemin D, Perpète EA, Scuseria GE, Ciofini I, Adamo C. Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes Chemical Physics Letters. 465: 226-229. DOI: 10.1016/j.cplett.2008.09.071  1
2008 Lim IS, Scuseria GE. The screened hybrid density functional study of metallic thorium carbide Chemical Physics Letters. 460: 137-140. DOI: 10.1016/j.cplett.2008.06.008  1
2008 Perpète EA, Jacquemin D, Adamo C, Scuseria GE. Revisiting the nonlinear optical properties of polybutatriene and polydiacetylene with density functional theory Chemical Physics Letters. 456: 101-104. DOI: 10.1016/j.cplett.2008.02.086  1
2008 Heck KN, Janesko BG, Scuseria GE, Halas NJ, Wong MS. Spectroscopic identification of intermediates in aqueous-phase oxidation of glycerol over Au Aiche 100 - 2008 Aiche Annual Meeting, Conference Proceedings 1
2007 Henderson TM, Izmaylov AF, Scuseria GE, Savin A. The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals. The Journal of Chemical Physics. 127: 221103. PMID 18081380 DOI: 10.1063/1.2822021  1
2007 Brothers EN, Izmaylov AF, Rusakov AA, Scuseria GE. On calculating a polymer's enthalpy of formation with quantum chemical methods. The Journal of Physical Chemistry. B. 111: 13869-72. PMID 18031031 DOI: 10.1021/jp076975o  1
2007 Rusakov AA, Rykova E, Scuseria GE, Zaitsevskii A. Importance of spin-orbit effects on the isomerism profile of Au3: an ab initio study. The Journal of Chemical Physics. 127: 164322. PMID 17979353 DOI: 10.1063/1.2795710  1
2007 Janesko BG, Scuseria GE. Local hybrid functionals based on density matrix products. The Journal of Chemical Physics. 127: 164117. PMID 17979329 DOI: 10.1063/1.2784406  1
2007 Izmaylov AF, Scuseria GE. Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems. The Journal of Chemical Physics. 127: 144106. PMID 17935385 DOI: 10.1063/1.2790024  1
2007 Jacquemin D, Perpète EA, Vydrov OA, Scuseria GE, Adamo C. Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes. The Journal of Chemical Physics. 127: 094102. PMID 17824727 DOI: 10.1063/1.2770700  1
2007 Izmaylov AF, Staroverov VN, Scuseria GE, Davidson ER. Self-consistent effective local potentials. The Journal of Chemical Physics. 127: 084113. PMID 17764235 DOI: 10.1063/1.2768351  1
2007 Hod O, Barone V, Peralta JE, Scuseria GE. Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons. Nano Letters. 7: 2295-9. PMID 17628112 DOI: 10.1021/nl0708922  1
2007 Csonka GI, Vydrov OA, Scuseria GE, Ruzsinszky A, Perdew JP. Diminished gradient dependence of density functionals: constraint satisfaction and self-interaction correction. The Journal of Chemical Physics. 126: 244107. PMID 17614537 DOI: 10.1063/1.2743985  1
2007 Vydrov OA, Scuseria GE, Perdew JP. Tests of functionals for systems with fractional electron number. The Journal of Chemical Physics. 126: 154109. PMID 17461616 DOI: 10.1063/1.2723119  1
2007 Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE. Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+. The Journal of Chemical Physics. 126: 104102. PMID 17362056 DOI: 10.1063/1.2566637  1
2007 Izmaylov AF, Staroverov VN, Scuseria GE, Davidson ER, Stoltz G, Cancès E. The effective local potential method: implementation for molecules and relation to approximate optimized effective potential techniques. The Journal of Chemical Physics. 126: 084107. PMID 17343440 DOI: 10.1063/1.2434784  1
2007 Hod O, Peralta JE, Scuseria GE. Edge effects in finite elongated graphene nanoribbons Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.233401  1
2007 Prodan ID, Scuseria GE, Martin RL. Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.033101  1
2007 Peralta JE, Scuseria GE, Frisch MJ. Noncollinear magnetism in density functional calculations Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/PhysRevB.75.125119  1
2007 Perdew JP, Ruzsinszky A, Tao J, Csonka GI, Scuseria GE. One-parameter optimization of a nonempirical meta-generalized-gradient- approximation for the exchange-correlation energy Physical Review a - Atomic, Molecular, and Optical Physics. 76. DOI: 10.1103/PhysRevA.76.042506  1
2007 Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Staroverov VN, Tao J. Exchange and correlation in open systems of fluctuating electron number Physical Review a - Atomic, Molecular, and Optical Physics. 76. DOI: 10.1103/PhysRevA.76.040501  1
2007 Tao J, Perdew JP, Ruzsinszky A, Scuseria GE, Csonka GI, Staroverov VN. Meta-generalized gradient approximation: Non-empirical construction and performance of a density functional Philosophical Magazine. 87: 1071-1084. DOI: 10.1080/14786430601021660  1
2007 Csonka GI, Vydrov OA, Scuseria GE, Ruzsinszky A, Perdew JP. Diminished gradient dependence of density functionals: Constraint satisfaction and self-interaction correction Journal of Chemical Physics. 126. DOI: 10.1063/1.2743985  1
2007 Vydrov OA, Scuseria GE, Perdew JP. Tests of functionals for systems with fractional electron number Journal of Chemical Physics. 126. DOI: 10.1063/1.2723119  1
2007 Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE. Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, Li H+, and Ne2+ Journal of Chemical Physics. 126. DOI: 10.1063/1.2566637  1
2007 Kudin KN, Scuseria GE. Converging self-consistent field equations in quantum chemistry - Recent achievements and remaining challenges Mathematical Modelling and Numerical Analysis. 41: 281-296. DOI: 10.1051/m2an:2007022  1
2006 Brothers EN, Scuseria GE. Parametrization of Atomic Energies to Improve Small Basis Set Density Functional Thermochemistry. Journal of Chemical Theory and Computation. 2: 1045-9. PMID 26633064 DOI: 10.1021/ct600109x  1
2006 Vydrov OA, Scuseria GE. Assessment of a long-range corrected hybrid functional. The Journal of Chemical Physics. 125: 234109. PMID 17190549 DOI: 10.1063/1.2409292  1
2006 Krukau AV, Vydrov OA, Izmaylov AF, Scuseria GE. Influence of the exchange screening parameter on the performance of screened hybrid functionals. The Journal of Chemical Physics. 125: 224106. PMID 17176133 DOI: 10.1063/1.2404663  1
2006 Izmaylov AF, Brothers EN, Scuseria GE. Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems. The Journal of Chemical Physics. 125: 224105. PMID 17176132 DOI: 10.1063/1.2404667  1
2006 Barone V, Hod O, Scuseria GE. Electronic structure and stability of semiconducting graphene nanoribbons. Nano Letters. 6: 2748-54. PMID 17163699 DOI: 10.1021/nl0617033  1
2006 Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE. Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals. The Journal of Chemical Physics. 125: 194112. PMID 17129094 DOI: 10.1063/1.2387954  1
2006 Levin CS, Janesko BG, Bardhan R, Scuseria GE, Hartgerink JD, Halas NJ. Chain-length-dependent vibrational resonances in alkanethiol self-assembled monolayers observed on plasmonic nanoparticle substrates. Nano Letters. 6: 2617-21. PMID 17090101 DOI: 10.1021/nl062283k  1
2006 Janesko BG, Scuseria GE. Surface enhanced Raman optical activity of molecules on orientationally averaged substrates: theory of electromagnetic effects. The Journal of Chemical Physics. 125: 124704. PMID 17014197 DOI: 10.1063/1.2345368  1
2006 Izmaylov AF, Scuseria GE, Frisch MJ. Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems. The Journal of Chemical Physics. 125: 104103. PMID 16999511 DOI: 10.1063/1.2347713  1
2006 Hod O, Peralta JE, Scuseria GE. First-principles electronic transport calculations in finite elongated systems: a divide and conquer approach. The Journal of Chemical Physics. 125: 114704. PMID 16999498 DOI: 10.1063/1.2349482  1
2006 Barone V, Koller A, Scuseria GE. Theoretical nitrogen NMR chemical shifts in octahedral boron nitride cages. The Journal of Physical Chemistry. A. 110: 10844-7. PMID 16970380 DOI: 10.1021/jp063792d  1
2006 Staroverov VN, Scuseria GE, Davidson ER. Effective local potentials for orbital-dependent density functionals. The Journal of Chemical Physics. 125: 081104. PMID 16964994 DOI: 10.1063/1.2345650  0.32
2006 Vydrov OA, Heyd J, Krukau AV, Scuseria GE. Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals. The Journal of Chemical Physics. 125: 074106. PMID 16942321 DOI: 10.1063/1.2244560  1
2006 Hay PJ, Martin RL, Uddin J, Scuseria GE. Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional. The Journal of Chemical Physics. 125: 34712. PMID 16863378 DOI: 10.1063/1.2206184  1
2006 Brothers EN, Scuseria GE, Kudin KN. Longitudinal polarizability of carbon nanotubes. The Journal of Physical Chemistry. B. 110: 12860-4. PMID 16805583 DOI: 10.1021/jp0603839  1
2006 Vydrov OA, Scuseria GE. A simple method to selectively scale down the self-interaction correction. The Journal of Chemical Physics. 124: 191101. PMID 16729796 DOI: 10.1063/1.2204599  1
2006 Staroverov VN, Scuseria GE, Davidson ER. Optimized effective potentials yielding Hartree-Fock energies and densities. The Journal of Chemical Physics. 124: 141103. PMID 16626173 DOI: 10.1063/1.2194546  0.32
2006 Vydrov OA, Scuseria GE, Perdew JP, Ruzsinszky A, Csonka GI. Scaling down the Perdew-Zunger self-interaction correction in many-electron regions. The Journal of Chemical Physics. 124: 94108. PMID 16526846 DOI: 10.1063/1.2176608  1
2006 Brothers EN, Scuseria GE, Kudin KN. Coaxial carbon nanotubes as shielded nanowires. The Journal of Chemical Physics. 124: 041101. PMID 16460142 DOI: 10.1063/1.2149850  1
2006 Barone V, Peralta JE, Uddin J, Scuseria GE. Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes. The Journal of Chemical Physics. 124: 024709. PMID 16422628 DOI: 10.1063/1.2150213  1
2006 Uddin J, Scuseria GE. Theoretical study of ZnO phases using a screened hybrid density functional Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/PhysRevB.74.245115  1
2006 Kasinathan D, Kuneš J, Koepernik K, Diaconu CV, Martin RL, Prodan ID, Scuseria GE, Spaldin N, Petit L, Schulthess TC, Pickett WE. Mott transition of MnO under pressure: A comparison of correlated band theories Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/PhysRevB.74.195110  1
2006 Batista ER, Heyd J, Hennig RG, Uberuaga BP, Martin RL, Scuseria GE, Umrigar CJ, Wilkins JW. Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/PhysRevB.74.121102  1
2006 Staroverov VN, Scuseria GE, Perdew JP, Davidson ER, Katriel J. High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals Physical Review a - Atomic, Molecular, and Optical Physics. 74. DOI: 10.1103/PhysRevA.74.044501  1
2006 Ruzsinszky A, Perdew JP, Csonka GI, Vydrov OA, Scuseria GE. Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals Journal of Chemical Physics. 125. DOI: 10.1063/1.2387954  1
2005 Peralta JE, Batista ER, Scuseria GE, Martin RL. All-Electron Hybrid Density Functional Calculations on UFn and UCln (n = 1-6). Journal of Chemical Theory and Computation. 1: 612-6. PMID 26641682 DOI: 10.1021/ct050047g  0.6
2005 Maximoff SN, Peralta JE, Barone V, Scuseria GE. Assessment of Density Functionals for Predicting One-Bond Carbon-Hydrogen NMR Spin-Spin Coupling Constants. Journal of Chemical Theory and Computation. 1: 541-5. PMID 26641673 DOI: 10.1021/ct050083f  0.52
2005 Izmaylov AF, Shchegoleva LN, Scuseria GE, Zaitsevskii A. Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartitioning many-body perturbation theory. Physical Chemistry Chemical Physics : Pccp. 7: 3933-7. PMID 19810321 DOI: 10.1039/b509805j  1
2005 Heyd J, Peralta JE, Scuseria GE, Martin RL. Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. The Journal of Chemical Physics. 123: 174101. PMID 16375511 DOI: 10.1063/1.2085170  1
2005 Barone V, Peralta JE, Scuseria GE. Optical transitions in metallic single-walled carbon nanotubes. Nano Letters. 5: 1830-3. PMID 16159232 DOI: 10.1021/nl0509733  0.44
2005 Perdew JP, Ruzsinszky A, Tao J, Staroverov VN, Scuseria GE, Csonka GI. Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits. The Journal of Chemical Physics. 123: 62201. PMID 16122287 DOI: 10.1063/1.1904565  0.6
2005 Barone V, Peralta JE, Wert M, Heyd J, Scuseria GE. Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes. Nano Letters. 5: 1621-4. PMID 16089499 DOI: 10.1021/nl0506352  1
2005 Varela-Alvarez A, Sordo JA, Scuseria GE. Doping of polyaniline by acid-base chemistry: density functional calculations with periodic boundary conditions. Journal of the American Chemical Society. 127: 11318-27. PMID 16089461 DOI: 10.1021/ja051012t  0.32
2005 Iyengar SS, Schlegel HB, Scuseria GE, Millam JM, Frisch MJ. 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)]. The Journal of Chemical Physics. 123: 27101; author reply . PMID 16050773 DOI: 10.1063/1.1944720  1
2005 Prodan ID, Scuseria GE, Sordo JA, Kudin KN, Martin RL. Lattice defects and magnetic ordering in plutonium oxides: a hybrid density-functional-theory study of strongly correlated materials. The Journal of Chemical Physics. 123: 014703. PMID 16035859 DOI: 10.1063/1.1953427  1
2005 Vydrov OA, Scuseria GE. Ionization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density-functional theory. The Journal of Chemical Physics. 122: 184107. PMID 15918694 DOI: 10.1063/1.1897378  1
2005 Peralta JE, Uddin J, Scuseria GE. Scalar relativistic all-electron density functional calculations on periodic systems. The Journal of Chemical Physics. 122: 84108. PMID 15836021 DOI: 10.1063/1.1851973  1
2004 Barone V, Scuseria GE. Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: beyond the local density approximation. The Journal of Chemical Physics. 121: 10376-9. PMID 15549916 DOI: 10.1063/1.1810132  0.44
2004 Vydrov OA, Scuseria GE. Effect of the Perdew-Zunger self-interaction correction on the thermochemical performance of approximate density functionals. The Journal of Chemical Physics. 121: 8187-93. PMID 15511137 DOI: 10.1063/1.1794633  1
2004 Kudin KN, Scuseria GE. Revisiting infinite lattice sums with the periodic fast multipole method. The Journal of Chemical Physics. 121: 2886-90. PMID 15291598 DOI: 10.1063/1.1771634  1
2004 Yazyev OV, Brothers EN, Kudin KN, Scuseria GE. A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems. The Journal of Chemical Physics. 121: 2466-70. PMID 15281843 DOI: 10.1063/1.1768165  1
2004 Maximoff SN, Ernzerhof M, Scuseria GE. Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional. The Journal of Chemical Physics. 120: 2105-9. PMID 15268348 DOI: 10.1063/1.1634553  1
2004 Heyd J, Scuseria GE. Assessment and validation of a screened Coulomb hybrid density functional. The Journal of Chemical Physics. 120: 7274-80. PMID 15267636 DOI: 10.1063/1.1668634  1
2004 Barone V, Heyd J, Scuseria GE. Interaction of atomic hydrogen with single-walled carbon nanotubes: a density functional theory study. The Journal of Chemical Physics. 120: 7169-73. PMID 15267624 DOI: 10.1063/1.1668635  1
2004 Perdew JP, Tao J, Staroverov VN, Scuseria GE. Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional. The Journal of Chemical Physics. 120: 6898-911. PMID 15267588 DOI: 10.1063/1.1665298  0.6
2004 Batista ER, Martin RL, Hay PJ, Peralta JE, Scuseria GE. Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches. The Journal of Chemical Physics. 121: 2144-50. PMID 15260768 DOI: 10.1063/1.1768518  1
2004 Heyd J, Scuseria GE. Efficient hybrid density functional calculations in solids: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional. The Journal of Chemical Physics. 121: 1187-92. PMID 15260659 DOI: 10.1063/1.1760074  1
2004 Peralta JE, Barone V, Scuseria GE, Contreras RH. Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C(70). Journal of the American Chemical Society. 126: 7428-9. PMID 15198575 DOI: 10.1021/ja048141e  0.44
2003 Tao J, Perdew JP, Staroverov VN, Scuseria GE. Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. Physical Review Letters. 91: 146401. PMID 14611541  0.6
2002 Kudin KN, Scuseria GE, Martin RL. Hybrid density-functional theory and the insulating gap of UO2. Physical Review Letters. 89: 266402. PMID 12484842  1
2002 Improta R, Kudin KN, Scuseria GE, Barone V. Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions. Journal of the American Chemical Society. 124: 113-20. PMID 11772068 DOI: 10.1021/ja011704r  1
2001 Bettinger HF, Kudin KN, Scuseria GE. Thermochemistry of fluorinated single wall carbon nanotubes. Journal of the American Chemical Society. 123: 12849-56. PMID 11749543 DOI: 10.1021/ja010977j  1
2001 Improta R, Barone V, Kudin KN, Scuseria GE. Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-alpha-aminoisobutyric acid in vacuo. Journal of the American Chemical Society. 123: 3311-22. PMID 11457067 DOI: 10.1021/ja003680e  1
Show low-probability matches.