Theoretical chemistry, <i>ab initio</i> computational quantum chemistry, density functional theory, development of novel methods for strong correlation in electronic structure theory, and applications to materials and nanostructures.

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

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

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

*L. Bytautas, N. Matsunaga, G. E. Scuseria, and K. Ruedenberg Accurate potential energy curve for B _{2}. Ab initio elucidation of the experimentally elusive ground state rotation-vibration spectrum*

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

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

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

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

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

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

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

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

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

X.-D. Wen, R. L. Martin, L. E. Roy, G. E. Scuseria, S. P. Rudin, E. R. Batista, T. M. McCleskey, B. L. Scott, E. Bauer, J. J. Joyce, and T. Durakiewicz, Effect of spin-orbit coupling on the actinide dioxides AnO_{2} (An = Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional study, *J. Chem. Phys*. **137**, 154707 (2012).

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

X.-D. Wen, S. P. Rudin, E. R. Batista, D. L. Clark, G. E. Scuseria, and R. L. Martin, Rotational rehybridization and the high temperature phase of UC_{2}, *Inorg. Chem*. **51**, 12650-12659 (2012).

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

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

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

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

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

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

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

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

M. R. Hermes, J. Dukelsky, and G. E. Scuseria . Combining symmetry collective states with coupled cluster theory: Lessons from the Agassi model Hamiltonian. *Phys. Rev. C*, 95 2017: 064306

Y. Mo, R. Car, V. N. Staroverov, G. E. Scuseria, and J. Tao Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces. *Phys. Rev. B *, 95 2017: 035118

J. A. Gomez, T. M. Henderson, and G. E. Scuseria Attenuated coupled cluster: A heuristic polynomial similarity transformation incorporating spin symmetry projection into traditional coupled cluster theory. *Mol. Phys. *, 115 2017: 2673-2683

M. A. Silver, S. K. Cary, A. J. Garza, R. E. Baumbach, A. A. Arico, G. A. Galmin, K.-W. Chen, J. A. Johnson, J. C. Wang, R. J. Clark, A. Chemey, T. M. Eaton, M. L. Marsh, K. Seidler, S. S. Galley, L. van de Burgt, A. L. Gray, D. E. Hobart, K. Hanson, S. M. Van Cleve, F. Gendron, J. Autschbach, G. E. Scuseria, L. Maron, M. Speldrich, P. Kögerler, C. Celis-Barros, D. Páez-Hernández, R. Arratia-Pérez, M. Ruf, T. E. Albrecht-Schmitt Electronic Structure and Properties of Berkelium Iodates. *J. Am. Chem. Soc.*, 139 2017: 13361-13375

J. M. Wahlen-Strothman, T. M. Henderson, M. R. Hermes, M. Degroote, Y. Qiu, J. Zhao, J. Dukelsky, and G. E. Scuseria Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian. *J. Chem. Phys. *, 146 2017: 054110

Y. Qiu, T. M. Henderson, and G. E. Scuseria Projected Hartree-Fock as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory. *J. Chem. Phys. *, 146 2017: 184105

Y. Qiu, T. M. Henderson, J. Zhao, and G. E. Scuseria Projected coupled cluster theory. *J. Chem. Phys. *, 147 2017: 064111

J. Tao, I. W. Bulik, and G. E. Scuseria Semilocal exchange hole with an application to range-separated density functionals. *Phys. Rev B *, 95 2017: 125115

J. A. Gomez, M. Degroote, J. Zhao, Y. Qiu, and G. E. Scuseria Spin polynomial similarity transformation theory for repulsive Hamiltonians: Interpolating between coupled cluster and spin-projected unrestricted Hartree-Fock. *Phys. Chem. Chem. Phys. *, 19 2017: , 22385-22394

T. M. Henderson and G. E. Scuseria Spin-projected generalized Hartree-Fock as a polynomial of particle-hole excitations. *Phys. Rev. A *, 96 2017: 022506

R. Schutski, J. Zhao, T. M. Henderson, and G. E. Scuseria Tensor-structured coupled cluster theory. *J. Chem. Phys.*, 147 2017: 184113

M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jimenez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid, and S. Zhang 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. *Phys. Rev. X *, 7 2017: 031059

J. P. Perdew, W. Yang, K. Burke, Z. Yang, E. K. U. Gross, M. Scheffler, G. E. Scuseria, T. M. Henderson, I. Y. Zhang, A. Ruzsinszky, H. Peng, J. Sun, E. Trushin, and A. Görling Understanding band gaps of solids in generalized Kohn-Sham Theory. *Proc. Nat. Acad. Sci. *, 114 2017: 2801

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

R. F. Curl, M. K. Lee, and G. E. Scuseria C_{60} Buckminsterfullerene high yields unraveled. *J. Phys. Chem. A*, 112 2008: 11951-11955

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

L. E. Roy, T. Durakiewicz, R. L. Martin, J. E. Peralta, G. E. Scuseria, C. G. Olson, J. J. Joyce, and E. Guziewicz Dispersion in the Mott insulator UO_{2}: A comparison of photoemission spectroscopy and screened hybrid density functional theory. *J. Comp. Chem.*, 29 2008: 2288-2294

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

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

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

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

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

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

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

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

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

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

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

I. Infante, L. Gagliardi, and G. E. Scuseria Is fullerene C_{60} large enough to host a multiply bonded dimetal?. *J. Am. Chem. Soc.*, 130 2008: 7459-7465

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

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

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

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

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

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

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

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

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

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

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

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

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

Scuseria Research Group

Scuseria Research Group

- B.S., M.S. (1979) University of Buenos Aires
- Ph.D. (1983) University of Buenos Aires

- Department of Materials Science and NanoEngineering
- Department of Physics and Astronomy
- Keck Center for Quantitative Biomedical Sciences
- Ken Kennedy Institute for Information Technology
- Smalley Institute for Nanoscale Science and Technology
- Smalley-Curl Institute

- Theoretical chemistry,
*ab initio*computational quantum chemistry, density functional theory, development of novel methods for strong correlation in electronic structure theory, and applications to materials and nanostructures.

Phone: (713) 348-4746

Office: Anderson Biological Lab, 310