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Gustavo E. Scuseria, Ph.D. - Publications

Affiliations: 
Chemistry Rice University, Houston, TX 
Area:
Quantum Chemistry
Website:
http://scuseria.rice.edu/
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Year Citation  Score
2023 Chen GP, Scuseria GE. Robust formulation of Wick's theorem for computing matrix elements between Hartree-Fock-Bogoliubov wavefunctions. The Journal of Chemical Physics. 158. PMID 37318165 DOI: 10.1063/5.0156124  0.428
2022 Henderson TM, Chen GP, Scuseria GE. Strong-weak duality via Jordan-Wigner transformation: Using fermionic methods for strongly correlated su(2) spin systems. The Journal of Chemical Physics. 157: 194114. PMID 36414454 DOI: 10.1063/5.0125124  0.41
2021 Dutta R, Chen GP, Henderson TM, Scuseria GE. Construction of linearly independent non-orthogonal AGP states. The Journal of Chemical Physics. 154: 114112. PMID 33752355 DOI: 10.1063/5.0045006  0.386
2021 Khamoshi A, Chen GP, Henderson TM, Scuseria GE. Exploring non-linear correlators on AGP. The Journal of Chemical Physics. 154: 074113. PMID 33607912 DOI: 10.1063/5.0039618  0.427
2020 Henderson TM, Scuseria GE. Correlating the antisymmetrized geminal power wave function. The Journal of Chemical Physics. 153: 084111. PMID 32872874 DOI: 10.1063/5.0021144  0.338
2020 Dutta R, Henderson TM, Scuseria GE. Geminal replacement models based on AGP. Journal of Chemical Theory and Computation. PMID 32870683 DOI: 10.1021/Acs.Jctc.0C00807  0.304
2020 Khamoshi A, Evangelista FA, Scuseria GE. Correlating AGP on a quantum computer Quantum Science and Technology. 6: 014004. DOI: 10.1088/2058-9565/abc1bb  0.441
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  0.574
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  0.359
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  0.362
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  0.362
2019 Qiu Y, Henderson TM, Duguet T, Scuseria GE. Particle-number projected Bogoliubov-coupled-cluster theory: Application to the pairing Hamiltonian Physical Review C. 99. DOI: 10.1103/Physrevc.99.044301  0.312
2019 Tichai A, Schutski R, Scuseria GE, Duguet T. Tensor-decomposition techniques for ab initio nuclear structure calculations: From chiral nuclear potentials to ground-state energies Physical Review C. 99. DOI: 10.1103/Physrevc.99.034320  0.362
2019 Gomez JA, Molla M, Garza AJ, Henderson TM, Scuseria GE. Assessing combinations of singlet-paired coupled cluster and density functional theory for treating electron correlation in closed and open shells Molecular Physics. 118: 1615144. DOI: 10.1080/00268976.2019.1615144  0.331
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  0.319
2018 Harsha G, Shiozaki T, Scuseria GE. On the difference between variational and unitary coupled cluster theories. The Journal of Chemical Physics. 148: 044107. PMID 29390817 DOI: 10.1063/1.5011033  0.344
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  0.321
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  0.351
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  0.321
2017 Silver MA, Cary SK, Garza AJ, Baumbach RE, Arico AA, Galmin GA, Chen KW, Johnson JA, Wang JC, Clark RJ, Chemey A, Eaton TM, Marsh ML, Seidler K, Galley SS, ... ... Scuseria GE, et al. Departure from a Spherically Symmetric Ground State in a System with a Half-filled Shell: The Case Example of Berkelium(IV) Iodate. Journal of the American Chemical Society. PMID 28817775 DOI: 10.1021/Jacs.7B05569  0.356
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  0.338
2017 Gomez JA, Degroote M, Zhao J, Qiu Y, Scuseria GE. Spin polynomial similarity transformation for repulsive Hamiltonians: interpolating between coupled cluster and spin-projected unrestricted Hartree-Fock. Physical Chemistry Chemical Physics : Pccp. PMID 28805863 DOI: 10.1039/C7Cp04075J  0.355
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  0.407
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  0.339
2017 Motta M, Ceperley DM, Chan GK, Gomez JA, Gull E, Guo S, Jiménez-Hoyos CA, Lan TN, Li J, Ma F, Millis AJ, Prokof’ev NV, Ray U, Scuseria GE, Sorella S, et al. Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods Physical Review X. 7: 31059. DOI: 10.1103/Physrevx.7.031059  0.3
2017 Hermes MR, Dukelsky J, Scuseria GE. Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian Physical Review C. 95. DOI: 10.1103/Physrevc.95.064306  0.33
2017 Tao J, Bulik IW, Scuseria GE. Semilocal exchange hole with an application to range-separated density functionals Physical Review B. 95. DOI: 10.1103/Physrevb.95.125115  0.467
2017 Mo Y, Car R, Staroverov VN, Scuseria GE, Tao J. Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces Physical Review B. 95. DOI: 10.1103/Physrevb.95.035118  0.684
2017 Henderson TM, Scuseria GE. Spin-projected generalized Hartree-Fock method as a polynomial of particle-hole excitations Physical Review A. 96. DOI: 10.1103/Physreva.96.022506  0.363
2017 Wahlen-Strothman JM, Henderson TM, Scuseria GE. Influence of broken-pair excitations on the exact pair wavefunction Molecular Physics. 116: 186-193. DOI: 10.1080/00268976.2017.1372646  0.342
2017 Gomez JA, Henderson TM, Scuseria GE. Attenuated coupled cluster: a heuristic polynomial similarity transformation incorporating spin symmetry projection into traditional coupled cluster theory Molecular Physics. 115: 2673-2683. DOI: 10.1080/00268976.2017.1302610  0.368
2017 Qiu Y, Henderson TM, Scuseria GE. Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory The Journal of Chemical Physics. 146: 184105. DOI: 10.1063/1.4983065  0.336
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  0.657
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  0.412
2016 Wahlen-Strothman JM, Scuseria GE. Biorthogonal projected energies of a Gutzwiller similarity transformed Hamiltonian. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 485502. PMID 27705960 DOI: 10.1088/0953-8984/28/48/485502  0.366
2016 Garza AJ, Scuseria GE. Predicting Band Gaps with Hybrid Density Functionals. The Journal of Physical Chemistry Letters. PMID 27704844 DOI: 10.1021/Acs.Jpclett.6B01807  0.36
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  0.315
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  0.335
2016 Perdew JP, Sun J, Garza AJ, Scuseria GE. Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods Zeitschrift FüR Physikalische Chemie. 230. DOI: 10.1515/Zpch-2015-0713  0.348
2016 Degroote M, Henderson TM, Zhao J, Dukelsky J, Scuseria GE. Polynomial similarity transformation theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian Physical Review B. 93. DOI: 10.1103/Physrevb.93.125124  0.344
2016 Qiu Y, Henderson TM, Scuseria GE. Communication: Projected Hartree Fock theory as a polynomial similarity transformation theory of single excitations Journal of Chemical Physics. 145. DOI: 10.1063/1.4963082  0.34
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  0.594
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  0.397
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  0.655
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  0.374
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  0.428
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  0.326
2015 Garza AJ, Scuseria GE. On the equivalence of LIST and DIIS methods for convergence acceleration. The Journal of Chemical Physics. 142: 164104. PMID 25933749 DOI: 10.1063/1.4919283  0.325
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  0.421
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  0.373
2015 Garza AJ, Osman OI, Asiri AM, Scuseria GE. Can gap tuning schemes of long-range corrected hybrid functionals improve the description of hyperpolarizabilities? The Journal of Physical Chemistry. B. 119: 1202-12. PMID 25178434 DOI: 10.1021/Jp507226V  0.366
2015 LeBlanc JPF, Antipov AE, Becca F, Bulik IW, Chan GK, Chung CM, Deng Y, Ferrero M, Henderson TM, Jiménez-Hoyos CA, Kozik E, Liu XW, Millis AJ, Prokof’ev NV, Qin M, ... Scuseria GE, et al. Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms Physical Review X. 5: 41041. DOI: 10.1103/Physrevx.5.041041  0.411
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  0.325
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  0.436
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  0.461
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  0.352
2014 Garza AJ, Wazzan NA, Asiri AM, Scuseria GE. Can short- and middle-range hybrids describe the hyperpolarizabilities of long-range charge-transfer compounds? The Journal of Physical Chemistry. A. 118: 11787-96. PMID 25489794 DOI: 10.1021/Jp510062B  0.38
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  0.371
2014 Bulik IW, Chen W, Scuseria GE. Electron correlation in solids via density embedding theory. The Journal of Chemical Physics. 141: 054113. PMID 25106576 DOI: 10.1063/1.4891861  0.414
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  0.454
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  0.379
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  0.347
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  0.401
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  0.349
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  0.345
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  0.304
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  0.387
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  0.324
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  0.391
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  0.35
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  0.398
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  0.366
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  0.351
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  0.308
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  0.387
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  0.357
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 DOI: 10.1103/Physrevlett.111.106401  0.454
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  0.403
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  0.333
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  0.34
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  0.313
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  0.33
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  0.301
2013 Huerga D, Dukelsky J, Scuseria GE. Composite boson mapping for lattice boson systems. Physical Review Letters. 111: 045701. PMID 23931383 DOI: 10.1103/Physrevlett.111.045701  0.305
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  0.411
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  0.433
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  0.376
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  0.417
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  0.393
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  0.42
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  0.365
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  0.342
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  0.364
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  0.35
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  0.405
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  0.367
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  0.426
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  0.339
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  0.388
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  0.385
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  0.346
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  0.623
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: 2181-8. PMID 26588949 DOI: 10.1021/Ct3003404  0.337
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  0.36
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  0.314
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  0.431
2012 Garza AJ, Scuseria GE. Comparison of self-consistent field convergence acceleration techniques. The Journal of Chemical Physics. 137: 054110. PMID 22894335 DOI: 10.1063/1.4740249  0.307
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  0.434
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  0.67
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  0.355
2012 Bytautas L, Matsunaga N, Scuseria GE, Ruedenberg K. Accurate potential energy curve for B2. Ab initio elucidation of the experimentally elusive ground state rotation-vibration spectrum. The Journal of Physical Chemistry. A. 116: 1717-29. PMID 22175225 DOI: 10.1021/Jp210473E  0.312
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  0.325
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  0.376
2012 Jiménez-Hoyos CA, Henderson TM, Tsuchimochi T, Scuseria GE. Projected Hartree-Fock theory Journal of Chemical Physics. 136. DOI: 10.1063/1.4705280  0.592
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  0.524
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  0.4
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  0.336
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  0.669
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  0.416
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  0.403
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  0.684
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  0.397
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  0.77
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  0.679
2011 El-Mellouhi F, Brothers EN, Lucero MJ, Scuseria GE. Erratum: Modeling of the cubic and antiferrodistortive phases of SrTiO3with screened hybrid density functional theory [Phys. Rev. B84, 115122 (2011)] Physical Review B. 84. DOI: 10.1103/Physrevb.84.199907  0.364
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  0.398
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  0.384
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  0.392
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  0.564
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  0.597
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  0.59
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/Pssb.201046303  0.413
2010 Tsuchimochi T, Scuseria GE. Communication: ROHF theory made simple. The Journal of Chemical Physics. 133: 141102. PMID 20949979 DOI: 10.1063/1.3503173  0.693
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  0.413
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  0.68
2010 Haunschild R, Scuseria GE. Range-separated local hybrids. The Journal of Chemical Physics. 132: 224106. PMID 20550389 DOI: 10.1063/1.3451078  0.317
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  0.401
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  0.719
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  0.341
2010 Janesko BG, Henderson TM, Scuseria GE. Erratum: “Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions” [J. Chem. Phys. 131, 034110 (2009)] The Journal of Chemical Physics. 133: 179901. DOI: 10.1063/1.3503653  0.406
2010 Tsuchimochi T, Scuseria GE. Communication: ROHF theory made simple Journal of Chemical Physics. 133. DOI: 10.1063/1.3503173  0.576
2010 Paier J, Janesko BG, Henderson TM, Scuseria GE, Grüneis A, Kresse G. Erratum: “Hybrid functionals including random phase approximation correlation and second-order screened exchange” [J. Chem. Phys. 132, 094103 (2010)] The Journal of Chemical Physics. 133: 179902. DOI: 10.1063/1.3501928  0.324
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  0.609
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  0.438
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  0.381
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  0.353
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  0.385
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  0.688
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  0.444
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  0.681
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  0.65
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  0.394
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  0.381
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  0.421
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  0.379
2009 Cancès E, Stoltz G, Scuseria G, Staroverov V, Davidson E. Local Exchange Potentials for Electronic Structure Calculations Mathematics in Action. 2: 1-42. DOI: 10.5802/msia.2  0.583
2009 Perdew JP, Ruzsinszky A, Csonka GI, Vydrov OA, Scuseria GE, Constantin LA, Zhou X, Burke K. Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)] Physical Review Letters. 102. DOI: 10.1103/Physrevlett.102.039902  0.721
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  0.428
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  0.384
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  0.673
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  0.372
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  0.709
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  0.402
2008 Hod O, Scuseria GE. Half-metallic zigzag carbon nanotube dots. Acs Nano. 2: 2243-9. PMID 19206389 DOI: 10.1021/Nn8004069  0.353
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  0.316
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  0.352
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  0.775
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  0.786
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  0.412
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  0.463
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  0.371
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  0.72
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  0.802
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  0.668
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  0.455
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  0.647
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 DOI: 10.1103/Physrevlett.100.136406  0.745
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  0.387
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  0.447
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  0.436
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  0.649
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  0.696
2008 Staroverov VN, Scuseria GE, Tao J, Perdew JP. Erratum: Tests of a ladder of density functionals for bulk solids and surfaces [Phys. Rev. B69, 075102 (2004)] Physical Review B. 78. DOI: 10.1103/Physrevb.78.239907  0.611
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  0.672
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  0.663
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  0.688
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  0.734
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  0.678
2008 Tao J, Perdew JP, Ruzsinszky A, Scuseria GE, Csonka GI, Staroverov VN. Erratum: Meta-generalized gradient approximation: Non-empirical construction and performance of a density functional (Philosophical Magazine 87:7 (1017-1084)) Philosophical Magazine. 88: 277-278. DOI: 10.1080/14786430701874943  0.655
2008 Van Voorhis T, Scuseria GE. Erratum: “A novel form for the exchange-correlation energy functional” [J. Chem. Phys. 109, 400 (1998)] The Journal of Chemical Physics. 129: 219901. DOI: 10.1063/1.3005348  0.315
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  0.745
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  0.779
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  0.612
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  0.403
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  0.439
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  0.346
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  0.7
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  0.66
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  0.451
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  0.435
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  0.709
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  0.743
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  0.802
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  0.754
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  0.765
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  0.758
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  0.731
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  0.801
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  0.6
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  0.812
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  0.7
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  0.43
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  0.815
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  0.699
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  0.709
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  0.684
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  0.693
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  0.655
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  0.413
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  0.729
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  0.782
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  0.711
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  0.67
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  0.742
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  0.704
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  0.631
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  0.679
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  0.72
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  0.814
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  0.396
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  0.674
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  0.751
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  0.713
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  0.756
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  0.669
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  0.766
2006 Avramov PV, Yakobson BI, Scuseria GE. Mechanisms of inelastic scattering of low-energy protons by C6H6, C60, C6F12, and C60F48 molecules Physics of the Solid State. 48: 177-184. DOI: 10.1134/S106378340601032X  0.323
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  0.366
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  0.805
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  0.73
2006 Peralta JE, Heyd J, Scuseria GE, Martin RL. Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.073101  0.788
2006 Prodan ID, Scuseria GE, Martin RL. Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.045104  0.799
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  0.731
2006 Uddin J, Barone V, Scuseria GE. Energy storage capacity of polymeric nitrogen Molecular Physics. 104: 745-749. DOI: 10.1080/00268970500417325  0.747
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  0.702
2006 Heyd J, Scuseria GE, Ernzerhof M. Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] The Journal of Chemical Physics. 124: 219906. DOI: 10.1063/1.2204597  0.682
2006 Vydrov OA, Scuseria GE, Perdew JP, Ruzsinszky A, Csonka GI. Scaling down the Perdew-Zunger self-interaction correction in many-electron regions Journal of Chemical Physics. 124. DOI: 10.1063/1.2176608  0.665
2006 Butterfield MT, Durakiewicz T, Prodan ID, Scuseria GE, Guziewicz E, Sordo JA, Kudin KN, Martin RL, Joyce JJ, Arko AJ, Graham KS, Moore DP, Morales LA. A comparison of hybrid density functional theory with photoemission of surface oxides of δ-plutonium Surface Science. 600: 1637-1640. DOI: 10.1016/J.Susc.2005.11.051  0.805
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  0.691
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  0.815
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  0.641
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  0.813
2005 Melo JI, Ruiz de Azúa MC, Peralta JE, Scuseria GE. Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation. The Journal of Chemical Physics. 123: 204112. PMID 16351245 DOI: 10.1063/1.2133730  0.655
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  0.772
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  0.694
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  0.801
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  0.396
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  0.522
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  0.814
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  0.773
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  0.694
2005 Uddin J, Scuseria GE. Erratum: Structures and electronic properties of platinum nitride by density functional theory [Phys. Rev. B72, 035101 (2005)] Physical Review B. 72. DOI: 10.1103/Physrevb.72.119902  0.392
2005 Uddin J, Scuseria GE. Structures and electronic properties of platinum nitride by density functional theory Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.035101  0.431
2005 Brothers EN, Kudin KN, Scuseria GE, Bauschlicher CW. Transverse polarizabilities of carbon nanotubes: A Hartree-Fock and density functional study Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.033402  0.689
2005 Uddin J, Peralta JE, Scuseria GE. Density functional theory study of bulk platinum monoxide Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.155112  0.701
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 Journal of Chemical Physics. 123. DOI: 10.1063/1.1904565  0.582
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: 541-545. DOI: 10.1021/ct050083f  0.796
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: 612-616. DOI: 10.1021/ct050047g  0.63
2005 Contreras RH, Peralta JE, Barone V, Scuseria GE. Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes Advances in Quantum Chemistry. 48: 127-139. DOI: 10.1016/S0065-3276(05)48009-0  0.781
2005 Scuseria GE, Staroverov VN. Progress in the development of exchange-correlation functionals Theory and Applications of Computational Chemistry. 669-724. DOI: 10.1016/B978-044451719-7/50067-6  0.563
2005 Dykstra CE, Frenking G, Kim KS, Scuseria GE. Computing technologies, theories, and algorithms: The making of 40 years and more of theoretical and computational chemistry Theory and Applications of Computational Chemistry. 1-7. DOI: 10.1016/B978-044451719-7/50044-5  0.556
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  0.715
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  0.756
2004 Pino R, Scuseria GE. Importance of chain-chain interactions on the band gap of trans-polyacetylene as predicted by second-order perturbation theory. The Journal of Chemical Physics. 121: 8113-9. PMID 15485275 DOI: 10.1063/1.1798991  0.312
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  0.659
2004 Pino R, Scuseria GE. Laplace-transformed diagonal Dyson correction to quasiparticle energies in periodic systems. The Journal of Chemical Physics. 121: 2553-7. PMID 15281852 DOI: 10.1063/1.1769361  0.368
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  0.659
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  0.804
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  0.732
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  0.825
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  0.706
2004 Peralta JE, Scuseria GE. Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects. The Journal of Chemical Physics. 120: 5875-81. PMID 15267469 DOI: 10.1063/1.1650309  0.682
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  0.705
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  0.738
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  0.814
2004 Avramov PV, Yakobson BI, Scuseria GE. Effect of carbon network defects on the electronic structure of semiconductor single-wall carbon nanotubes Physics of the Solid State. 46: 1168-1172. DOI: 10.1134/1.1767262  0.36
2004 Staroverov VN, Scuseria GE, Tao J, Perdew JP. Tests of a ladder of density functionals for bulk solids and surfaces Physical Review B. 69. DOI: 10.1103/physrevb.69.075102  0.578
2004 Staroverov VN, Scuseria GE, Tao J, Perdew JP. Tests of a ladder of density functionals for bulk solids and surfaces Physical Review B - Condensed Matter and Materials Physics. 69: 751021-7510211. DOI: 10.1103/Physrevb.69.075102  0.685
2004 Staroverov VN, Scuseria GE, Perdew JP, Tao J, Davidson ER. Energies of isoelectronic atomic ions from a successful metageneralized gradient approximation and other density functional Physical Review a - Atomic, Molecular, and Optical Physics. 70: 012502-1-012502-7. DOI: 10.1103/Physreva.70.012502  0.709
2004 Staroverov VN, Scuseria GE, Tao J, Perdew JP. Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119, 12129 (2003)] The Journal of Chemical Physics. 121: 11507. DOI: 10.1063/1.1795692  0.622
2004 Perdew JP, Tao J, Staroverov VN, Scuseria GE. Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional Journal of Chemical Physics. 120: 6898-6911. DOI: 10.1063/1.1665298  0.627
2004 Byrd EFC, Scuseria GE, Chabalowski CF. An ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20:  Successes and Failures of DFT The Journal of Physical Chemistry B. 108: 13100-13106. DOI: 10.1021/Jp0486797  0.411
2004 Garrison BJ, Scuseria GE, Yarkony DR. Dedication to Fritz Schaefer The Journal of Physical Chemistry A. 108: 2803-2804. DOI: 10.1021/Jp040089L  0.467
2004 Bettinger HF, Kudin KN, Scuseria GE. Structural Models of Fluorine-Graphite Intercalation Compounds from Density Functional Theory Journal of Physical Chemistry A. 108: 3016-3018. DOI: 10.1021/Jp0310854  0.693
2004 Maximoff SN, Scuseria GE. Nuclear magnetic resonance shielding tensors calculated with kinetic energy density-dependent exchange-correlation functionals Chemical Physics Letters. 390: 408-412. DOI: 10.1016/J.Cplett.2004.04.049  0.802
2004 Barone V, Heyd J, Scuseria GE. Effect of oxygen chemisorption on the energy band gap of a chiral semiconducting single-walled carbon nanotube Chemical Physics Letters. 389: 289-292. DOI: 10.1016/J.Cplett.2004.03.106  0.778
2004 Scalmani G, Barone V, Kudin KN, Pomelli CS, Scuseria GE, Frisch MJ. Achieving linear-scaling computational cost for the polarizable continuum model of solvation Theoretical Chemistry Accounts. 111: 90-100. DOI: 10.1007/S00214-003-0527-2  0.666
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 DOI: 10.1103/Physrevlett.91.146401  0.696
2003 Bettinger HF, Yakobson BI, Scuseria GE. Scratching the surface of buckminsterfullerene: the barriers for Stone-Wales transformation through symmetric and asymmetric transition states. Journal of the American Chemical Society. 125: 5572-80. PMID 12720471 DOI: 10.1021/Ja0288744  0.372
2003 Dumitrică T, Bettinger HF, Scuseria GE, Yakobson BI. Thermodynamics of yield in boron nitride nanotubes Physical Review B. 68. DOI: 10.1103/Physrevb.68.085412  0.306
2003 Staroverov VN, Scuseria GE, Tao J, Perdew JP. Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes Journal of Chemical Physics. 119: 12129-12137. DOI: 10.1063/1.1626543  0.646
2003 Li X, Millam JM, Scuseria GE, Frisch MJ, Schlegel HB. Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations Journal of Chemical Physics. 119: 7651-7658. DOI: 10.1063/1.1607961  0.37
2003 Heyd J, Scuseria GE, Ernzerhof M. Hybrid functionals based on a screened Coulomb potential Journal of Chemical Physics. 118: 8207-8215. DOI: 10.1063/1.1564060  0.726
2003 Cancès E, Kudin KN, Scuseria GE, Turinici G. Quadratically convergent algorithm for fractional occupation numbers in density functional theory Journal of Chemical Physics. 118: 5364-5368. DOI: 10.1063/1.1555125  0.704
2003 Imamura Y, Scuseria GE. A new correlation functional based on a transcorrelated Hamiltonian The Journal of Chemical Physics. 118: 2464. DOI: 10.1063/1.1535442  0.374
2003 Jaramillo J, Scuseria GE, Ernzerhof M. Local hybrid functionals The Journal of Chemical Physics. 118: 1068-1073. DOI: 10.1063/1.1528936  0.657
2003 Peralta JE, Scuseria GE, Cheeseman JR, Frisch MJ. Basis set dependence of NMR spin-spin couplings in density functional theory calculations: First row and hydrogen atoms Chemical Physics Letters. 375: 452-458. DOI: 10.1016/S0009-2614(03)00886-8  0.668
2003 Avramov PV, Kudin KN, Scuseria GE. Single wall carbon nanotubes density of states: Comparison of experiment and theory Chemical Physics Letters. 370: 597-601. DOI: 10.1016/S0009-2614(03)00113-1  0.719
2002 Kudin KN, Scuseria GE, Martin RL. Hybrid density-functional theory and the insulating gap of UO2. Physical Review Letters. 89: 266402. PMID 12484842 DOI: 10.1103/Physrevlett.89.266402  0.744
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  0.693
2002 Iyengar SS, Schlegel HB, Voth GA, Millam JM, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics Israel Journal of Chemistry. 42: 191-202. DOI: 10.1560/Glw2-8Nvq-4N6T-6C92  0.653
2002 Yazyev OV, Kudin KN, Scuseria GE. Efficient algorithm for band connectivity resolution Physical Review B - Condensed Matter and Materials Physics. 65: 2051171-2051178. DOI: 10.1103/Physrevb.65.205117  0.647
2002 Bettinger HF, Dumitrică T, Scuseria GE, Yakobson BI. Mechanically induced defects and strength of BN nanotubes Physical Review B. 65. DOI: 10.1103/Physrevb.65.041406  0.352
2002 Staroverov VN, Scuseria GE. Optimization of density matrix functionals by the Hartree-Fock-Bogoliubov method Journal of Chemical Physics. 117: 11107-11112. DOI: 10.1063/1.1523060  0.662
2002 Schlegel HB, Iyengar SS, Li X, Millam JM, Voth GA, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics Journal of Chemical Physics. 117: 8694-8704. DOI: 10.1063/1.1514582  0.671
2002 Staroverov VN, Scuseria GE. Assessment of simple exchange-correlation energy functionals of the one-particle density matrix Journal of Chemical Physics. 117: 2489. DOI: 10.1063/1.1491395  0.662
2002 Maximoff SN, Ernzerhof M, Scuseria GE. Functionals of the square kinetic energy density Journal of Chemical Physics. 117: 3074-3080. DOI: 10.1063/1.1489996  0.805
2002 Kudin KN, Scuseria GE, Cancès E. A black-box self-consistent field convergence algorithm: One step closer Journal of Chemical Physics. 116: 8255-8261. DOI: 10.1063/1.1470195  0.689
2002 Imamura Y, Scuseria GE, Martin RM. A new correlation functional based on analysis of the Colle–Salvetti functional The Journal of Chemical Physics. 116: 6458-6467. DOI: 10.1063/1.1462618  0.418
2002 Ernzerhof M, Maximoff SN, Scuseria GE. Functionals of quantities other than the electron density: Approximations to the exchange energy Journal of Chemical Physics. 116: 3980-3984. DOI: 10.1063/1.1446022  0.812
2002 Fahlman BD, Daniels AD, Scuseria GE, Barron AR. Chalcogenide exchange reaction of [RGa(μ3-Te)]4 with elemental sulfur and selenium: A density functional theory study Journal of Cluster Science. 13: 587-599. DOI: 10.1023/A:1021135930768  0.746
2002 Bettinger HF, Rabuck AD, Scuseria GE, Wang NX, Litosh VA, Saini RK, Billups WE. Pathways for the thermally induced dehydrogenation of C60H2 Chemical Physics Letters. 360: 509-514. DOI: 10.1016/S0009-2614(02)00887-4  0.779
2002 Pino R, Scuseria GE. Purification of the first-order density matrix using steepest descent and Newton–Raphson methods Chemical Physics Letters. 360: 117-122. DOI: 10.1016/S0009-2614(02)00821-7  0.319
2002 Iyengar SS, Schlegel HB, Voth GA, Millam JM, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. IV. Formal analysis of the deviations from Born-Oppenheimer dynamics Israel Journal of Chemistry. 42: 191-202.  0.508
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  0.648
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  0.649
2001 Kudin KN, Scuseria GE, Yakobson BI. C2F, BN, and C nanoshell elasticity from ab initio computations Physical Review B - Condensed Matter and Materials Physics. 64: 2354061-23540610. DOI: 10.1103/Physrevb.64.235406  0.633
2001 Kudin KN, Bettinger HF, Scuseria GE. Fluorinated single-wall carbon nanotubes Physical Review B - Condensed Matter and Materials Physics. 63: 454131-454138. DOI: 10.1103/Physrevb.63.045413  0.644
2001 Iyengar SS, Ernzerhof M, Maximoff SN, Scuseria GE. Challenge of creating accurate and effective kinetic-energy functionals Physical Review a. Atomic, Molecular, and Optical Physics. 63: 525081-525088. DOI: 10.1103/Physreva.63.052508  0.799
2001 Iyengar SS, Schlegel HB, Millam JM, A. Voth G, Scuseria GE, Frisch MJ. 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 The Journal of Chemical Physics. 115: 10291. DOI: 10.1063/1.1416876  0.583
2001 Ayala PY, Kudin KN, Scuseria GE. Atomic orbital Laplace-transformed second-order Møller–Plesset theory for periodic systems The Journal of Chemical Physics. 115: 9698-9707. DOI: 10.1063/1.1414369  0.708
2001 Maximoff SN, Scuseria GE. Exchange energy functionals based on the full fourth-order density matrix expansion Journal of Chemical Physics. 114: 10591-10597. DOI: 10.1063/1.1373432  0.805
2001 Schlegel HB, Millam JM, Iyengar SS, Voth GA, Daniels AD, Scuseria GE, Frisch MJ. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals Journal of Chemical Physics. 114: 9758-9763. DOI: 10.1063/1.1372182  0.804
2001 Kudin KN, Scuseria GE, Schlegel HB. Redundant internal coordinate algorithm for optimization of periodic systems Journal of Chemical Physics. 114: 2919-2923. DOI: 10.1063/1.1340578  0.638
2001 Improta R, Barone V, Kudin KN, Scuseria GE. Conformational behavior of polyglycine as predicted by a density functional model with periodic boundary conditions Journal of Chemical Physics. 114: 2541-2549. DOI: 10.1063/1.1337861  0.701
2001 Azamar-Barrios JA, Dennis TJS, Sadhukan S, Shinohara H, Scuseria GE, Pénicaud A. Characterization of Six Isomers of [84]Fullerene C84by Electrochemistry, Electron Spin Resonance Spectroscopy, and Molecular Energy Levels Calculations The Journal of Physical Chemistry A. 105: 4627-4632. DOI: 10.1021/Jp003649Z  0.349
2000 Kudin KN, Scuseria GE. Analytic stress tensor with the periodic fast multipole method Physical Review B - Condensed Matter and Materials Physics. 61: 5141-5146. DOI: 10.1103/Physrevb.61.5141  0.617
2000 Kudin KN, Scuseria GE. Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method Physical Review B - Condensed Matter and Materials Physics. 61: 16440-16453. DOI: 10.1103/Physrevb.61.16440  0.702
2000 Ernzerhof M, Scuseria GE. The slowly-varying noninteracting electron gas in terms of its kinetic energy density The Journal of Chemical Physics. 112: 5270-5274. DOI: 10.1063/1.481097  0.353
2000 Adamo C, Ernzerhof M, Scuseria GE. The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional The Journal of Chemical Physics. 112: 2643-2649. DOI: 10.1063/1.480838  0.443
2000 Constans P, Ayala PY, Scuseria GE. Scaling reduction of the perturbative triples correction (T) to coupled cluster theory via Laplace transform formalism The Journal of Chemical Physics. 113: 10451-10458. DOI: 10.1063/1.1324989  0.326
2000 Németh K, Scuseria GE. Linear scaling density matrix search based onsignmatrices The Journal of Chemical Physics. 113: 6035-6041. DOI: 10.1063/1.1308546  0.372
2000 Daniels AD, Scuseria GE. Converging difficult SCF cases with conjugate gradient density matrix search Physical Chemistry Chemical Physics. 2: 2173-2176. DOI: 10.1039/B000618L  0.772
2000 Bettinger HF, Scuseria GE. The infrared vibrational spectra of the two major C84 isomers Chemical Physics Letters. 332: 35-42. DOI: 10.1016/S0009-2614(00)01239-2  0.358
2000 Ayala PY, Scuseria GE. Atom pair partitioning of the correlation energy Chemical Physics Letters. 322: 213-218. DOI: 10.1016/S0009-2614(00)00417-6  0.349
2000 Jaramillo J, Scuseria GE. Assessment of the Van Voorhis-Scuseria exchange-correlation functional for predicting excitation energies using time-dependent density functional theory Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 105: 62-67. DOI: 10.1007/S002140000186  0.31
2000 Rabuck AD, Scuseria GE. Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 104: 439-444. DOI: 10.1007/S002140000163  0.823
2000 Ernzerhof M, Scuseria GE. Perspective on “Inhomogeneous electron gas” Theoretical Chemistry Accounts. 103: 259-262. DOI: 10.1007/978-3-662-10421-7_28  0.414
2000 Iyengar SS, Scuseria GE, Savin A. Bounding the extrapolated correlation energy using Pad� approximants International Journal of Quantum Chemistry. 79: 222-234. DOI: 10.1002/1097-461X(2000)79:4<222::Aid-Qua3>3.0.Co;2-Z  0.574
2000 Ayala PY, Scuseria GE. Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interactions in crystalline urea as an example Journal of Computational Chemistry. 21: 1524-1531. DOI: 10.1002/1096-987X(200012)21:16<1524::Aid-Jcc9>3.0.Co;2-#  0.334
2000 Daniels AD, Scuseria GE, Farkas �, Schlegel HB. Geometry optimization of Kringle 1 of plasminogen using the PM3 semiempirical method International Journal of Quantum Chemistry. 77: 82-89. DOI: 10.1002/(Sici)1097-461X(2000)77:1<82::Aid-Qua9>3.0.Co;2-3  0.734
1999 Scuseria GE, Ayala PY. Linear scaling coupled cluster and perturbation theories in the atomic orbital basis The Journal of Chemical Physics. 111: 8330-8343. DOI: 10.1063/1.480174  0.376
1999 Adamo C, Scuseria GE, Barone V. Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model The Journal of Chemical Physics. 111: 2889-2899. DOI: 10.1063/1.479571  0.406
1999 Kudin KN, Scuseria GE. Range definitions for Gaussian-type charge distributions in fast multipole methods Journal of Chemical Physics. 111: 2351-2356. DOI: 10.1063/1.479513  0.663
1999 Ernzerhof M, Scuseria GE. Kinetic energy density dependent approximations to the exchange energy The Journal of Chemical Physics. 111: 911-915. DOI: 10.1063/1.479374  0.422
1999 Ernzerhof M, Scuseria GE. Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional The Journal of Chemical Physics. 110: 5029-5036. DOI: 10.1063/1.478401  0.476
1999 Ayala PY, Scuseria GE. Linear scaling second-order Moller–Plesset theory in the atomic orbital basis for large molecular systems The Journal of Chemical Physics. 110: 3660-3671. DOI: 10.1063/1.478256  0.408
1999 Rabuck AD, Scuseria GE. Improving self-consistent field convergence by varying occupation numbers The Journal of Chemical Physics. 110: 695-700. DOI: 10.1063/1.478177  0.81
1999 Daniels AD, Scuseria GE. What is the best alternative to diagonalization of the Hamiltonian in large scale semiempirical calculations? The Journal of Chemical Physics. 110: 1321-1328. DOI: 10.1063/1.478008  0.751
1999 Scuseria GE. Linear Scaling Density Functional Calculations with Gaussian Orbitals The Journal of Physical Chemistry A. 103: 4782-4790. DOI: 10.1021/Jp990629S  0.419
1999 Jaramillo J, Scuseria GE. Performance of a kinetic energy density-dependent functional (VSXC) for predicting vibrational frequencies Chemical Physics Letters. 312: 269-276. DOI: 10.1016/S0009-2614(99)01017-9  0.597
1999 Rabuck AD, Scuseria GE. Assessment of recently developed density functionals for the calculation of enthalpies of formation in challenging cases Chemical Physics Letters. 309: 450-456. DOI: 10.1016/S0009-2614(99)00728-9  0.818
1999 Ayala PY, Scuseria GE, Savin A. Extrapolating the correlation energy Chemical Physics Letters. 307: 227-234. DOI: 10.1016/S0009-2614(99)00498-4  0.317
1999 Sadhukhan S, Muñoz D, Adamo C, Scuseria GE. Predicting proton transfer barriers with density functional methods Chemical Physics Letters. 306: 83-87. DOI: 10.1016/S0009-2614(99)00442-X  0.369
1999 Portmann S, Galbraith JM, Schaefer HF, Scuseria GE, Lüthi HP. Some new structures of C28 Chemical Physics Letters. 301: 98-104. DOI: 10.1016/S0009-2614(98)01435-3  0.654
1998 Stratmann RE, Scuseria GE, Frisch MJ. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules The Journal of Chemical Physics. 109: 8218-8224. DOI: 10.1063/1.477483  0.44
1998 Bates KR, Daniels AD, Scuseria GE. Comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculations Journal of Chemical Physics. 109: 3308-3312. DOI: 10.1063/1.476927  0.752
1998 Van Voorhis T, Scuseria GE. A novel form for the exchange-correlation energy functional The Journal of Chemical Physics. 109: 400-410. DOI: 10.1063/1.476577  0.432
1998 Boese A, Scuseria GE. C2 fragmentation energy of C60 revisited: theory disagrees with most experiments Chemical Physics Letters. 294: 233-236. DOI: 10.1016/S0009-2614(98)00827-6  0.391
1998 Kudin KN, Scuseria GE. A fast multipole algorithm for the efficient treatment of the Coulomb problem in electronic structure calculations of periodic systems with Gaussian orbitals Chemical Physics Letters. 289: 611-616. DOI: 10.1016/S0009-2614(98)00468-0  0.674
1998 Kudin KN, Scuseria GE. A fast multipole method for periodic systems with arbitrary unit cell geometries Chemical Physics Letters. 283: 61-68. DOI: 10.1016/S0009-2614(97)01329-8  0.647
1998 Bates KR, Scuseria GE. Why are buckyonions round? Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 29-33. DOI: 10.1007/S002140050299  0.313
1998 Stratmann RE, Scuseria GE, Frisch MJ. Density functional study of the infrared vibrational spectra of C70 Journal of Raman Spectroscopy. 29: 483-487. DOI: 10.1002/(Sici)1097-4555(199806)29:6<483::Aid-Jrs268>3.0.Co;2-Q  0.329
1997 Daniels AD, Millam JM, Scuseria GE. Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms The Journal of Chemical Physics. 107: 425-431. DOI: 10.1063/1.474404  0.731
1997 Stratmann RE, Burant JC, Scuseria GE, Frisch MJ. Improving harmonic vibrational frequencies calculations in density functional theory The Journal of Chemical Physics. 106: 10175-10183. DOI: 10.1063/1.474047  0.401
1997 Millam JM, Scuseria GE. Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations The Journal of Chemical Physics. 106: 5569-5577. DOI: 10.1063/1.473579  0.407
1997 Darzynkiewicz RB, Scuseria GE. Noble Gas Endohedral Complexes of C60Buckminsterfullerene The Journal of Physical Chemistry A. 101: 7141-7144. DOI: 10.1021/Jp971323T  0.328
1996 Scuseria GE. Ab Initio Calculations of Fullerenes Science. 271: 942-945. DOI: 10.1126/Science.271.5251.942  0.345
1996 Strain MC, Scuseria GE, Frisch MJ. Achieving linear scaling for the electronic quantum coulomb problem Science. 271: 51-53. DOI: 10.1126/Science.271.5245.51  0.376
1996 Koehl RM, Odom GK, Scuseria GE. The use of density matrix expansions for calculating molecular exchange energies Molecular Physics. 87: 835-843. DOI: 10.1080/00268979600100561  0.454
1996 Burant JC, Scuseria GE, Frisch MJ. A linear scaling method for Hartree–Fock exchange calculations of large molecules The Journal of Chemical Physics. 105: 8969-8972. DOI: 10.1063/1.472627  0.354
1996 Hack MD, Maclagan RGAR, Scuseria GE, Gordon MS. An ab initio study of TiC: A comparison of different levels of theory including density functional methods The Journal of Chemical Physics. 104: 6628-6630. DOI: 10.1063/1.471381  0.423
1996 Strout DL, Scuseria GE. A Cycloaddition Model for Fullerene Formation The Journal of Physical Chemistry. 100: 6492-6498. DOI: 10.1021/Jp9530212  0.307
1996 Hui Xu C, Scuseria GE. An O(N) tight-binding study of carbon clusters up to C8640: the geometrical shape of the giant icosahedral fullerenes Chemical Physics Letters. 262: 219-226. DOI: 10.1016/0009-2614(96)01091-3  0.311
1996 Maclagan RG, Scuseria GE. An ab initio study of VC: a comparison of different levels of theory including density functional methods Chemical Physics Letters. 262: 87-90. DOI: 10.1016/0009-2614(96)01054-8  0.301
1996 Burant JC, Strain MC, Scuseria GE, Frisch MJ. Kohn-Sham analytic energy second derivatives with the Gaussian very fast multipole method (GvFMM) Chemical Physics Letters. 258: 45-52. DOI: 10.1016/0009-2614(96)00646-X  0.41
1996 Stratmann R, Scuseria GE, Frisch MJ. Achieving linear scaling in exchange-correlation density functional quadratures Chemical Physics Letters. 257: 213-223. DOI: 10.1016/0009-2614(96)00600-8  0.394
1996 Scuseria GE. What is the lowest-energy isomer of the C60 dimer? Chemical Physics Letters. 257: 583-586. DOI: 10.1016/0009-2614(96)00599-4  0.397
1996 Burant JC, Strain MC, Scuseria GE, Frisch MJ. Analytic energy gradients for the Gaussian very fast multipole method (GvFMM) Chemical Physics Letters. 248: 43-49. DOI: 10.1016/0009-2614(95)01301-6  0.378
1995 Strout DL, Scuseria GE. A quantitative study of the scaling properties of the Hartree–Fock method The Journal of Chemical Physics. 102: 8448-8452. DOI: 10.1063/1.468836  0.363
1995 Scuseria GE. The equilibrium structures of giant fullerenes: faceted or spherical shape? An ab initio Hartree-Fock study of icosahedral C240 and C540 Chemical Physics Letters. 243: 193-198. DOI: 10.1016/0009-2614(95)00830-W  0.378
1995 Scuseria GE. On the connections between Brueckner-coupled-cluster, density-dependent Hartree-Fock, and density functional theory International Journal of Quantum Chemistry. 55: 165-171. DOI: 10.1002/Qua.560550211  0.433
1994 Guo T, Odom GK, Scuseria GE. Electronic Structure of Sc@C60: An ab Initio Theoretical Study The Journal of Physical Chemistry. 98: 7745-7747. DOI: 10.1021/J100083A002  0.378
1994 Book LD, Scuseria GE. Isomers of C60H36 and C70H36 Journal of Physical Chemistry. 98: 4283-4286. DOI: 10.1021/J100067A012  0.305
1994 Murry RL, Strout DL, Scuseria GE. Theoretical studies of fullerene annealing and fragmentation International Journal of Mass Spectrometry and Ion Processes. 138: 113-131. DOI: 10.1016/0168-1176(94)04037-0  0.326
1994 Scuseria GE. An alternative expression for the perturbative triples correction to Brueckner coupled-cluster doubles theory Chemical Physics Letters. 226: 251-256. DOI: 10.1016/0009-2614(94)00747-0  0.346
1993 Guo T, Smalley RE, Scuseria GE. Ab initio theoretical predictions of C28, C28H4, C28F4, (Ti@C28)H4, and M@C28 (M=Mg, Al, Si, S, Ca, Sc, Ti, Ge, Zr, and Sn) The Journal of Chemical Physics. 99: 352-359. DOI: 10.1063/1.465758  0.308
1993 Murry RL, Colt JR, Scuseria GE. How accurate are molecular mechanics predictions for fullerenes? A benchmark comparison with Hartree-Fock self-consistent field results The Journal of Physical Chemistry. 97: 4954-4959. DOI: 10.1021/J100121A016  0.374
1993 Eckhoff WC, Scuseria GE. A theoretical study of the C2 fragmentation energy of C60 and C70 Chemical Physics Letters. 216: 399-404. DOI: 10.1016/0009-2614(93)90116-I  0.301
1993 Strout DL, Murry RL, Xu C, Eckhoff WC, Odom GK, Scuseria GE. A theoretical study of buckminsterfullerene reaction products: C60+C60 Chemical Physics Letters. 214: 576-582. DOI: 10.1016/0009-2614(93)85686-I  0.358
1993 Raghavachari K, Strout DL, Odom GK, Scuseria GE, Pople JA, Johnson BG, Gill PMW. Isomers of C20. Dramatic effect of gradient corrections in density functional theory Chemical Physics Letters. 214: 357-361. DOI: 10.1016/0009-2614(93)85650-D  0.394
1992 Guo T, Diener MD, Chai Y, Alford MJ, Haufler RE, McClure SM, Ohno T, Weaver JH, Scuseria GE, Smalley RE. Uranium stabilization of c28: a tetravalent fullerene. Science (New York, N.Y.). 257: 1661-4. PMID 17841162 DOI: 10.1126/Science.257.5077.1661  0.302
1992 Colt JR, Scuseria GE. A coupled cluster study of the equilibrium bond distance in methane Molecular Physics. 75: 1099-1103. DOI: 10.1080/00268979200100841  0.314
1992 Scuseria GE. Comparison of coupled‐cluster results with a hybrid of Hartree–Fock and density functional theory The Journal of Chemical Physics. 97: 7528-7530. DOI: 10.1063/1.463977  0.4
1992 Martin JML, Lee TJ, Scuseria GE, Taylor PR. Ab initio multireference study of the BN molecule The Journal of Chemical Physics. 97: 6549-6556. DOI: 10.1063/1.463684  0.518
1992 Bauschlicher CW, Partridge H, Scuseria GE. A comparison of the coupled cluster and internally‐contracted averaged coupled‐pair‐functional levels of theory for the calculation of the MCH2+ binding energies for M=Sc to Cu The Journal of Chemical Physics. 97: 7471-7473. DOI: 10.1063/1.463518  0.327
1992 Strout DL, Scuseria GE. A coupled‐cluster study of the electron affinity of the oxygen atom The Journal of Chemical Physics. 96: 9025-9029. DOI: 10.1063/1.462260  0.38
1992 Graves RM, Scuseria GE. Abinitiotheoretical study of arsine and trimethylgallium: The formation of GaAs by a stable adduct The Journal of Chemical Physics. 96: 3723-3731. DOI: 10.1063/1.461876  0.349
1992 Heard GL, Marsden CJ, Scuseria GE. The trifluoride anion: a difficult challenge for quantum chemistry The Journal of Physical Chemistry. 96: 4359-4366. DOI: 10.1021/J100190A046  0.305
1992 Rice JE, Scuseria GE, Lee TJ, Taylor PR, Almlöf J. Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: neon Chemical Physics Letters. 191: 23-28. DOI: 10.1016/0009-2614(92)85362-E  0.486
1991 Graves RM, Scuseria GE. Abinitiotheoretical study of small GaAs clusters The Journal of Chemical Physics. 95: 6602-6606. DOI: 10.1063/1.461529  0.331
1991 Scuseria GE. A coupled cluster study of the classical barrier height of the F+H2→FH+H reaction The Journal of Chemical Physics. 95: 7426-7436. DOI: 10.1063/1.461369  0.34
1991 Scuseria GE. Analytic evaluation of energy gradients for the singles and doubles coupled cluster method including perturbative triple excitations: Theory and applications to FOOF and Cr2 The Journal of Chemical Physics. 94: 442-447. DOI: 10.1063/1.460359  0.359
1991 Scuseria GE, Miller MD, Jensen F, Geertsen J. The dipole moment of carbon monoxide The Journal of Chemical Physics. 94: 6660-6663. DOI: 10.1063/1.460293  0.375
1991 Tomasic ZA, Scuseria GE. Ab initio theoretical study of the ethynyl radical + carbon monoxide reaction and the HC2CO radical The Journal of Physical Chemistry. 95: 6905-6908. DOI: 10.1021/J100171A030  0.334
1991 Geertsen J, Oddershede J, Raynes W, Scuseria GE. Nuclear spin-spin coupling in the methane isotopomers Journal of Magnetic Resonance (1969). 93: 458-471. DOI: 10.1016/0022-2364(91)90075-5  0.348
1991 Scuseria GE. Ab initio theoretical predictions of the equilibrium geometries of C60, C60H60 and C60F60 Chemical Physics Letters. 176: 423-427. DOI: 10.1016/0009-2614(91)90231-W  0.31
1991 Scuseria GE. The open-shell restricted Hartree—Fock singles and doubles coupled-cluster method including triple excitations CCSD (T): application to C+3 Chemical Physics Letters. 176: 27-35. DOI: 10.1016/0009-2614(91)90005-T  0.354
1991 Scuseria GE. The equilibrium structure of C70. An ab initio Hartree-Fock study Chemical Physics Letters. 180: 451-456. DOI: 10.1016/0009-2614(91)85148-P  0.362
1991 Häser M, Almlöf J, Scuseria GE. The equilibrium geometry of C60 as predicted by second-order (MP2) perturbation theory Chemical Physics Letters. 181: 497-500. DOI: 10.1016/0009-2614(91)80301-D  0.372
1991 Scuseria GE. Application of open-shell coupled cluster theory to the ground state of GaAs Theoretica Chimica Acta. 80: 215-219. DOI: 10.1007/Bf01119621  0.368
1990 Scuseria GE, Lee TJ. Comparison of coupled‐cluster methods which include the effects of connected triple excitations The Journal of Chemical Physics. 93: 5851-5855. DOI: 10.1063/1.459684  0.496
1990 Lee TJ, Scuseria GE. The vibrational frequencies of ozone The Journal of Chemical Physics. 93: 489-494. DOI: 10.1063/1.459548  0.494
1990 Scuseria GE, Hamilton TP, Schaefer HF. An assessment for the full coupled cluster method including all single, double, and triple excitations: The diatomic molecules LiH, Li2, BH, LiF, C2, BeO, CN+, BF, NO+, and F2 The Journal of Chemical Physics. 92: 568-573. DOI: 10.1063/1.458407  0.339
1990 Dunn KM, Scuseria GE, Schaefer HF. The infrared spectrum of cyclotetraoxygen, O4: A theoretical investigation employing the single and double excitation coupled cluster method The Journal of Chemical Physics. 92: 6077-6080. DOI: 10.1063/1.458380  0.342
1990 Scuseria GE. A coupled cluster study of As2 The Journal of Chemical Physics. 92: 6722-6727. DOI: 10.1063/1.458307  0.394
1990 Koch H, Jensen HJA, Jo/rgensen P, Helgaker T, Scuseria GE, Schaefer HF. Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications The Journal of Chemical Physics. 92: 4924-4940. DOI: 10.1063/1.457710  0.349
1990 Scuseria GE, Schaefer HF. Concerted unimolecular triple dissociation of s-tetrazine: transition-state structural optimizations using configuration interaction and coupled cluster methods The Journal of Physical Chemistry. 94: 5552-5554. DOI: 10.1021/J100377A027  0.35
1990 Scuseria GE, Schaefer HF. Diatomic chromium (Cr2): application of the coupled cluster method including all single and double excitation (CCSD) Chemical Physics Letters. 174: 501-503. DOI: 10.1016/S0009-2614(90)87186-U  0.321
1990 Tomašić ZA, Scuseria GE. Ab initio theoretical study of methyl diazene and formaldehyde hydrazone employing the coupled cluster method Chemical Physics Letters. 170: 21-25. DOI: 10.1016/0009-2614(90)87083-4  0.313
1989 Geertsen J, Jensen F, Scuseria GE. The calculation of electric dipole moments from the polarization propagator. Theory and application The Journal of Chemical Physics. 91: 364-367. DOI: 10.1063/1.457468  0.325
1989 Scuseria GE, Lee TJ, Scheiner AC, Schaefer HF. Ordering of the O–O stretching vibrational frequencies in ozone The Journal of Chemical Physics. 90: 5635-5637. DOI: 10.1063/1.456417  0.488
1989 Geertsen J, Scuseria GE. The electric dipole moment of ArH+. Disagreement between theory and experiment The Journal of Chemical Physics. 90: 6486-6490. DOI: 10.1063/1.456314  0.335
1989 Scuseria GE, Geertsen J, Oddershede J. Electronic spectra and response properties of BH and AlH The Journal of Chemical Physics. 90: 2338-2343. DOI: 10.1063/1.455975  0.387
1989 Scuseria GE, Schaefer HF. The photodissociation of formaldehyde: A coupled cluster study including connected triple excitations of the transition state barrier height for H2CO→H2+CO The Journal of Chemical Physics. 90: 3629-3636. DOI: 10.1063/1.455821  0.342
1989 Scuseria GE, Schaefer HF. The unimolecular triple dissociation of glyoxal: transition-state structures optimized by configuration interaction and coupled cluster methods Journal of the American Chemical Society. 111: 7761-7765. DOI: 10.1021/Ja00202A016  0.318
1989 Xie Y, Scuseria GE, Yates BF, Yamaguchi Y, Schaefer HF. Methylnitrene; theoretical predictions of its molecular structure and comparison with the conventional C-N single bond in methylamine Journal of the American Chemical Society. 111: 5181-5185. DOI: 10.1021/Ja00196A026  0.309
1989 Lee TJ, Rice JE, Scuseria GE, Schaefer HF. Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO)2 and FNNF and the transition state structure for FNNF cis-trans isomerization Theoretica Chimica Acta. 75: 81-98. DOI: 10.1007/Bf00527711  0.542
1988 Thiel W, Scuseria G, Schaefer HF, Allen WD. The anharmonic force fields of HOF and F2O The Journal of Chemical Physics. 89: 4965-4975. DOI: 10.1063/1.455639  0.551
1988 Oddershede J, Geertsen J, Scuseria GE. Nuclear spin-spin coupling constant of hydrogen molecule with deuterium (HD) The Journal of Physical Chemistry. 92: 3056-3059. DOI: 10.1021/J100322A009  0.338
1988 Scuseria GE, Schaefer HF. Analytic evaluation of energy gradients for the single, double and linearized triple excitation coupled-cluster CCSDT-1 wavefunction: Theory and applications Chemical Physics Letters. 146: 23-31. DOI: 10.1016/0009-2614(88)85042-5  0.364
1988 Canuto S, Duch W, Geertsen J, Müller-Plathe F, Oddershede J, Scuseria G. The dipole polarizability of Li− Chemical Physics Letters. 147: 435-442. DOI: 10.1016/0009-2614(88)85005-X  0.388
1988 Scuseria GE, Schaefer HF. A new implementation of the full CCSDT model for molecular electronic structure Chemical Physics Letters. 152: 382-386. DOI: 10.1016/0009-2614(88)80110-6  0.316
1987 Scheiner AC, Scuseria GE, Rice JE, Lee TJ, Schaefer HF. Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application The Journal of Chemical Physics. 87: 5361-5373. DOI: 10.1063/1.453655  0.543
1987 Scuseria GE, Schaefer HF. The nuclear quadrupole moment of 14N. A theoretical prediction from full valence shell and full configuration interaction atomic wave functions The Journal of Chemical Physics. 87: 4020-4024. DOI: 10.1063/1.452905  0.308
1987 Scuseria GE, Scheiner AC, Lee TJ, Rice JE, Schaefer HF. The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results The Journal of Chemical Physics. 86: 2881-2890. DOI: 10.1063/1.452039  0.508
1987 Scuseria GE, Schaefer HF. The optimization of molecular orbitals for coupled cluster wavefunctions Chemical Physics Letters. 142: 354-358. DOI: 10.1016/0009-2614(87)85122-9  0.374
1987 Lee TJ, Scuseria GE, Rice JE, Scheiner AC, Schaefer HF. Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie Chemical Physics Letters. 139: 134-139. DOI: 10.1016/0009-2614(87)80165-3  0.5
1987 Scuseria GE, Scheiner AC, Rice JE, Lee TJ, Schaefer HF. Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD,CISDT, andCISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of ammonia International Journal of Quantum Chemistry. 32: 495-501. DOI: 10.1002/Qua.560320748  0.52
1987 Geertsen J, Oddershede J, Scuseria GE. Calculation of spectra and spin-spin coupling constants using a coupled-cluster polarization propagator method International Journal of Quantum Chemistry. 32: 475-485. DOI: 10.1002/Qua.560320746  0.354
1986 Contreras RH, Natiello MA, Tufró MF, Kowalewski DGd, Scuseria GE. The Indirect Through-Space Transmission of C—H Couplings Via an Intermediate Bond Zeitschrift FüR Physikalische Chemie. 267: 289-296. DOI: 10.1515/Zpch-1986-26733  0.514
1986 Scuseria GE, Lee TJ, Saykally RJ, Schaefer HF. Nitrogen quadrupole coupling constants for HCN and H2CN+: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+ The Journal of Chemical Physics. 84: 5711-5714. DOI: 10.1063/1.449930  0.507
1986 Scheiner AC, Scuseria GE, Schaefer HF. Mechanism of the photodissociation of s-tetrazine: a unimolecular triple dissociation Journal of the American Chemical Society. 108: 8160-8162. DOI: 10.1021/Ja00286A007  0.316
1986 Scuseria GE, Duran M, Maclagan RGAR, Schaefer HF. Halocarbenes CHF, CHCl, and CHBr: geometries, singlet-triplet separations, and vibrational frequencies Journal of the American Chemical Society. 108: 3248-3253. DOI: 10.1021/Ja00272A016  0.335
1986 Scuseria GE, Schaefer HF. Vibrational frequencies and geometries for the open HF trimer Chemical Physics. 107: 33-38. DOI: 10.1016/0301-0104(86)85056-X  0.314
1986 Engelmann AR, Natiello MA, Scuseria GE, Contreras RH. IPPP — A program for the RPA calculation of transmission mechanisms of spin-spin coupling constants Computer Physics Communications. 39: 409-420. DOI: 10.1016/0010-4655(86)90097-4  0.552
1986 Scuseria GE, Lee TJ, Schaefer HF. Accelerating the convergence of the coupled-cluster approach Chemical Physics Letters. 130: 236-239. DOI: 10.1016/0009-2614(86)80461-4  0.487
1986 Scuseria GE. Second-order polarization propagator calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds Chemical Physics Letters. 127: 236-241. DOI: 10.1016/0009-2614(86)80264-0  0.363
1986 Scuseria GE, Contreras RH. Ab initio calculations of through-space nuclear spin?spin coupling constants with theIPPP method International Journal of Quantum Chemistry. 30: 603-612. DOI: 10.1002/Qua.560300753  0.572
1986 SCUSERIA GE, LEE TJ, SAYKALLY RJ, SCHAEFER HFI. ChemInform Abstract: Nitrogen Quadrupole Coupling Constants for HCN and H2CN+: Explanation of the Absence of Fine Structure in the Microwave Spectrum of Interstellar H2CN+. Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198639048  0.451
1985 Susskind SM, Scuseria GE, Contreras RH. σ and π-transmitted Components of 15N-13C and 15Ν-1H spin-spin Coupling Constants as Calculated by the PRMO SCP INDO Method Zeitschrift FüR Physikalische Chemie. 266. DOI: 10.1515/Zpch-1985-26653  0.565
1985 CONTRERAS RH, NATIELLO MA, SCUSERIA GE. ChemInform Abstract: MECHANISMS WHICH PRODUCE SPIN-SPIN COUPLING IN NMR Chemischer Informationsdienst. 16. DOI: 10.1002/Chin.198528399  0.537
1984 Natiello M, Scuseria G, Contreras R. A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants Chemical Physics Letters. 108: 589-592. DOI: 10.1016/0009-2614(84)85060-5  0.563
1984 Contreras RH, Scuseria GE. Theoretical additivity in multipath13C,1H coupling constants Organic Magnetic Resonance. 22: 411-414. DOI: 10.1002/Mrc.1270220614  0.588
1983 Natiello M, Scuseria G, Contreras R. Transmission mechanisms of chalcogen—carbon coupling constants in selenophene and tellurophene according to the PRMO—SCPT—INDO method Journal of Molecular Structure: Theochem. 105: 233-236. DOI: 10.1016/0166-1280(83)80052-9  0.516
1983 Scuseria G, Facelli J, Contreras R, Engelmann A. Transmission of spin—spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator Chemical Physics Letters. 96: 560-562. DOI: 10.1016/0009-2614(83)80448-5  0.562
1982 Engelmann AR, Scuseria GE, Contreras RH. The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. II. the σ and π contributions to the Fermi contact, orbital, and spin-dipolar terms of SCPT-INDO CC coupling constants Journal of Magnetic Resonance (1969). 50: 21-29. DOI: 10.1016/0022-2364(82)90028-2  0.585
1982 Scuseria GE, Contreras RH. Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions Chemical Physics Letters. 93: 425-428. DOI: 10.1016/0009-2614(82)83214-4  0.581
1982 Scuseria GE, Engelmann AR, Contreras RH. Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method Theoretica Chimica Acta. 61: 49-57. DOI: 10.1007/Bf00573864  0.596
1981 Scuseria GE, Contreras RH. Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants Theoretica Chimica Acta. 59: 437-450. DOI: 10.1007/Bf02402405  0.584
1980 Scuseria GE, Contreras RH. Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants Theoretica Chimica Acta. 59: 437-450. DOI: 10.1007/BF00553399  0.534
1980 Contreras RH, Engelmann AR, Scuseria GE, Facelli JC. Influence of the INDO parameterization on the indirect spin-spin coupling constants as calculated by the FPT INDO method Organic Magnetic Resonance. 13: 137-142. DOI: 10.1002/Mrc.1270130216  0.596
1979 Facelli J, Contreras R, Scuseria G, Engelmann A. The contribution of molecular vibrations to calculated spin—spin coupling constants: A comparison of different commonly-used methods Journal of Molecular Structure. 57: 299-303. DOI: 10.1016/0022-2860(79)80255-0  0.574
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