G. Scuseria

发表

Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)

G. Scuseria, H. Schaefer, 1989 .

Kohn-Sham analytic energy second derivatives with the Gaussian very fast multipole method (GvFMM)

G. Scuseria, M. Frisch, J. C. Burant, 1996 .

A black-box self-consistent field convergence algorithm: One step closer

G. Scuseria, E. Cancès, K. Kudin, 2002 .

Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional

G. Scuseria, M. Ernzerhof, 1999 .

Electromechanical properties of suspended graphene nanoribbons.

G. Scuseria, O. Hod, 2009, Nano letters.

Crystalline Ropes of Metallic Carbon Nanotubes

Young Hee Lee, A. Rinzler, D. Colbert, 1996, Science.

Hybrid functionals based on a screened Coulomb potential

G. Scuseria, M. Ernzerhof, J. Heyd, 2003 .

Screened hybrid density functionals for solid-state chemistry and physics.

Thomas M Henderson, Benjamin G Janesko, Gustavo E Scuseria, 2009, Physical chemistry chemical physics : PCCP.

Half-metallic zigzag carbon nanotube dots.

Gustavo E. Scuseria, Oded Hod, G. Scuseria, 2008, ACS nano.

Theory and applications of computational chemistry : the first forty years

Kwang S. Kim, Gernot Frenking, Gustavo E. Scuseria, 2005 .

Linear Scaling Density Functional Calculations with Gaussian Orbitals

Gustavo E. Scuseria, G. Scuseria, 1999 .

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application

Julia E. Rice, Henry F. Schaefer, Gustavo E. Scuseria, 1987 .

Accurate potential energy curve for B2. Ab initio elucidation of the experimentally elusive ground state rotation-vibration spectrum.

Klaus Ruedenberg, Laimutis Bytautas, Nikita Matsunaga, 2012, The journal of physical chemistry. A.

Density functional theory studies of the electronic structure of solid state actinide oxides.

Richard L. Martin, G. Scuseria, T. M. Henderson, 2013, Chemical reviews.

Achieving linear-scaling computational cost for the polarizable continuum model of solvation

G. Scuseria, V. Barone, M. Frisch, 2004 .

Purification of the first-order density matrix using steepest descent and Newton-Raphson methods

G. Scuseria, R. Pino, 2002 .

Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions.

Benjamin G. Janesko, G. Scuseria, T. M. Henderson, 2009, The Journal of chemical physics.

Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes

G. Scuseria, J. Perdew, J. Tao, 2003 .

Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.

G. Scuseria, J. Perdew, J. Tao, 2003, Physical review letters.

Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.

G. Scuseria, J. Perdew, A. Ruzsinszky, 2005, The Journal of chemical physics.

Developments in Theoretical Chemistry.

G. Scuseria, A. McCoy, 2014, Journal of chemical theory and computation.

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

G. Scuseria, M. Frisch, R. Stratmann, 1998 .

Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals.

G. Scuseria, J. Heyd, Oleg A. Vydrov, 2006, The Journal of chemical physics.

Assessment of a long-range corrected hybrid functional.

G. Scuseria, Oleg A. Vydrov, 2006, The Journal of chemical physics.

Tests of functionals for systems with fractional electron number.

G. Scuseria, J. Perdew, Oleg A. Vydrov, 2007, The Journal of chemical physics.

Analytic energy gradients for the Gaussian very fast multipole method (GvFMM)

G. Scuseria, M. Frisch, J. C. Burant, 1996 .

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

G. Scuseria, G. Voth, M. Frisch, 2001 .

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals

G. Scuseria, G. Voth, M. Frisch, 2001 .

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics

G. Scuseria, G. Voth, M. Frisch, 2002 .

Gaussian 03, Revision E.01.

G. Scuseria, M. Frisch, G. Trucks, 2007 .

Insight into the mechanism of sidewall functionalization of single-walled nanotubes: an STM study

G. Scuseria, K. Kelly, N. Halas, 1999 .

Comparison of coupled-cluster methods which include the effects of connected triple excitations

G. Scuseria, Timothy J. Lee, 1990 .

Generalized gradient approximation for solids and their surfaces

G. Scuseria, K. Burke, J. Perdew, 2007, 0707.2088.

Restoring the density-gradient expansion for exchange in solids and surfaces.

G. Scuseria, K. Burke, J. Perdew, 2007, Physical review letters.

An ab initio study of TiC: A comparison of different levels of theory including density functional methods

G. Scuseria, M. Gordon, Michael D. Hack, 1996 .

Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional.

Richard L. Martin, Juan E Peralta, Gustavo E Scuseria, 2005, The Journal of chemical physics.

Linear scaling second-order Moller–Plesset theory in the atomic orbital basis for large molecular systems

Philippe Y. Ayala, Gustavo E. Scuseria, G. Scuseria, 1999 .

Hybrid density-functional theory and the insulating gap of UO2.

Richard L. Martin, Gustavo E Scuseria, Richard L Martin, 2002, Physical review letters.

Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.

Michael J Frisch, Artur F Izmaylov, Gustavo E Scuseria, 2006, The Journal of chemical physics.

Electronic structure and stability of semiconducting graphene nanoribbons.

Oded Hod, Gustavo E Scuseria, Verónica Barone, 2006, Nano letters.

Exchange and correlation in open systems of fluctuating electron number

Jianmin Tao, Gustavo E. Scuseria, John P. Perdew, 2007 .

Hybrid functionals including random phase approximation correlation and second-order screened exchange.

Georg Kresse, Andreas Grüneis, Thomas M Henderson, 2010, The Journal of chemical physics.

Tensor-structured coupled cluster theory.

Roman Schutski, Thomas M Henderson, Gustavo E Scuseria, 2017, The Journal of chemical physics.

Seniority zero pair coupled cluster doubles theory.

Gustavo E. Scuseria, Tamar Stein, Thomas M. Henderson, 2014, The Journal of chemical physics.

A novel form for the exchange-correlation energy functional

Gustavo E. Scuseria, Troy Van Voorhis, T. Voorhis, 1998 .

Influence of the exchange screening parameter on the performance of screened hybrid functionals.

Artur F Izmaylov, Gustavo E Scuseria, Oleg A Vydrov, 2006, The Journal of chemical physics.

Spin-orbit splittings and energy band gaps calculated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

Richard L. Martin, Gustavo E. Scuseria, Juan E. Peralta, 2006 .

Range separation and local hybridization in density functional theory.

Benjamin G. Janesko, G. Scuseria, T. M. Henderson, 2008, The journal of physical chemistry. A.

Hybrid functionals with local range separation.

Andreas Savin, Gustavo E Scuseria, G. Scuseria, 2008, The Journal of chemical physics.

Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model

Vincenzo Barone, Carlo Adamo, Gustavo E. Scuseria, 1999 .

Assessment of Density Functionals for Predicting One-Bond Carbon-Hydrogen NMR Spin-Spin Coupling Constants.

Gustavo E. Scuseria, Juan E. Peralta, Verónica Barone, 2005, Journal of chemical theory and computation.

Density Functional Theory Calculation of Indirect Nuclear Magnetic Resonance Spin−Spin Coupling Constants in C70

G. Scuseria, V. Barone, J. Peralta, 2004 .

Achieving Linear Scaling for the Electronic Quantum Coulomb Problem

Michael J. Frisch, Gustavo E. Scuseria, G. Scuseria, 1996, Science.

Is fullerene C60 large enough to host a multiply bonded dimetal?

G. Scuseria, L. Gagliardi, I. Infante, 2008, Journal of the American Chemical Society.

Perdew et al. Reply

G. Scuseria, K. Burke, J. Perdew, 2008 .

Blind test of density-functional-based methods on intermolecular interaction energies.

DeCarlos E. Taylor, Ireneusz W. Bulik, F. Gygi, 2016, The Journal of chemical physics.

Interactions of ibuprofen with hybrid lipid bilayers probed by complementary surface-enhanced vibrational spectroscopies.

Benjamin G. Janesko, G. Scuseria, N. Halas, 2008, The journal of physical chemistry. B.

Electronic Structure and Properties of Berkelium Iodates.

G. Scuseria, R. Baumbach, M. Speldrich, 2017, Journal of the American Chemical Society.

Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie

G. Scuseria, H. Schaefer, Timothy J. Lee, 1987 .

Nuclear spin-spin coupling constant of hydrogen molecule with deuterium (HD)

G. Scuseria, J. Geertsen, J. Oddershede, 1988 .

Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional.

G. Scuseria, O. Hod, V. Barone, 2011, Accounts of chemical research.

Energetic Analysis of Pentagon Road Intermediates of C60-Buckminsterfullerene Formation

G. Scuseria, K. Bates, 1997 .

Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional

G. Scuseria, T. M. Henderson, M. J. Lucero, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

Erratum: Modeling of the cubic and antiferrodistortive phases of SrTiO 3 with screened hybrid density functional theory [Phys. Rev. B 84, 115122 (2011)]

G. Scuseria, M. J. Lucero, F. El-Mellouhi, 2011 .

Modeling of the cubic and antiferrodistortive phases of SrTiO 3 with screened hybrid density functional theory

G. Scuseria, E. Brothers, F. El-Mellouhi, 2011, 1105.3353.

Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations.

Thomas M Henderson, Gustavo E Scuseria, John A Gomez, 2019, The Journal of chemical physics.

Correlating the antisymmetrized geminal power wave function.

G. Scuseria, T. M. Henderson, 2020, The Journal of chemical physics.

Erratum: Tests of a ladder of density functionals for bulk solids and surfaces [Phys. Rev. B69, 075102 (2004)]

G. Scuseria, J. Perdew, J. Tao, 2008 .

The unimolecular triple dissociation of glyoxal: transition-state structures optimized by configuration interaction and coupled cluster methods

G. Scuseria, H. Schaefer, 1989 .

Scaling reduction of the perturbative triples correction (T) to coupled cluster theory via Laplace transform formalism

G. Scuseria, P. Y. Ayala, P. Constans, 2000 .

Halocarbenes CHF, CHCl, and CHBr: geometries, singlet-triplet separations, and vibrational frequencies

G. Scuseria, H. Schaefer, R. Maclagan, 1986 .

AGP-based unitary coupled cluster theory for quantum computers

Francesco A. Evangelista, G. Scuseria, Armin Khamoshi, 2022, Quantum Science and Technology.

Using Catalytic and Surface-Enhanced Raman Spectroscopy-Active Gold Nanoshells to Understand the Role of Basicity in Glycerol Oxidation

Benjamin G. Janesko, G. Scuseria, N. Halas, 2013 .

Analytically Calculated Polarizability of Carbon Nanotubes: Single Wall, Coaxial, and Bundled Systems

G. Scuseria, K. Kudin, A. Izmaylov, 2008 .

Basic Energy Sciences Roundtable: Opportunities for Quantum Computing in Chemical and Materials Sciences

J. Preskill, G. Scuseria, J. Whitfield, 2017 .

The two pillars: density and spin-density functional theories

G. Scuseria, J. Perdew, A. Ruzsinszky, 2016 .

Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems.

G. Scuseria, T. M. Henderson, G. Harsha, 2020, Journal of Chemical Physics.

Optical band gap of NpO2 and PuO2 from optical absorbance of epitaxial films

G. Scuseria, B. Scott, Q. Jia, 2013 .

Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes.

G. Scuseria, J. Tao, R. Car, 2016, The Journal of chemical physics.

Insensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parameters.

R. Haunschild, G. Scuseria, J. Perdew, 2012, The Journal of chemical physics.

Assessing combinations of singlet-paired coupled cluster and density functional theory for treating electron correlation in closed and open shells

John A Gomez, G. Scuseria, T. M. Henderson, 2020, Molecular Physics.

Developments in theoretical chemistry.

Gustavo E Scuseria, Anne B McCoy, G. Scuseria, 2014, The journal of physical chemistry. A.

Optimized effective potentials yielding Hartree-Fock energies and densities.

Viktor N Staroverov, Gustavo E Scuseria, Ernest R Davidson, 2006, The Journal of chemical physics.

Local Exchange Potentials for Electronic Structure Calculations

E. Davidson, G. Scuseria, G. Stoltz, 2007, 0711.1818.

Range definitions for Gaussian-type charge distributions in fast multipole methods

G. Scuseria, K. Kudin, 1999 .

Diminished gradient dependence of density functionals: constraint satisfaction and self-interaction correction.

Adrienn Ruzsinszky, Gustavo E Scuseria, Oleg A Vydrov, 2007, The Journal of chemical physics.

High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals

E. Davidson, G. Scuseria, J. Perdew, 2006 .

Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory.

G. Scuseria, A. Savin, T. M. Henderson, 2010, The Journal of chemical physics.

Comparison of coupled‐cluster results with a hybrid of Hartree–Fock and density functional theory

G. Scuseria, 1992 .

Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes

G. Scuseria, I. Ciofini, C. Adamo, 2008 .

How unequivocally do ion chromatography experiments determine carbon cluster geometries

G. Scuseria, Chunhui Xu, J. Millam, 1994 .

Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2.

G. Scuseria, K. Ruedenberg, L. Bytautas, 2015, The Journal of chemical physics.

C2F, BN, AND C NANOSHELL ELASTICITY FROM AB INITIO COMPUTATIONS

Boris I. Yakobson, Gustavo E. Scuseria, G. Scuseria, 2001 .

AGP-based unitary coupled cluster theory for quantum computers

Francesco A. Evangelista, G. Scuseria, Armin Khamoshi, 2022, Quantum Science and Technology.

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

David M. Ceperley, Qiming Sun, Emanuel Gull, 2017, 1705.01608.

Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms

Andrey E. Antipov, Emanuel Gull, Garnet Kin-Lic Chan, 2015, 1505.02290.

Cluster-based mean-field and perturbative description of strongly correlated fermion systems: Application to the one- and two-dimensional Hubbard model

G. Scuseria, Carlos A. Jim'enez-Hoyos, 2015, 1505.05909.

Symmetry-projected wave functions in quantum Monte Carlo calculations

G. Scuseria, Shiwei Zhang, R. Rodr'iguez-Guzm'an, 2014, 1402.0018.

Coupled Cluster and Perturbation Theories Based on a Cluster Mean-Field Reference Applied to Strongly Correlated Spin Systems.

G. Scuseria, T. M. Henderson, C. Jiménez-Hoyos, 2021, Journal of chemical theory and computation.

Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.

G. Scuseria, J. Perdew, J. Tao, 2003, Physical review letters.

The trifluoride anion: a difficult challenge for quantum chemistry

G. Scuseria, C. Marsden, G. L. Heard, 1992 .

Electronic structure of copper phthalocyanine: a comparative density functional theory study.

G. Scuseria, L. Kronik, O. Hod, 2008, The Journal of chemical physics.

Perspective on “Inhomogeneous electron gas”

G. Scuseria, M. Ernzerhof, 2000 .

Supplementary Information

G. A. Petersson, P. Kollman, G. Scuseria, 2021 .

Structural phase transitions of the metal oxide perovskites SrTiO3, LaAlO3, and LaTiO3 studied with a screened hybrid functional

Ireneusz W. Bulik, G. Scuseria, E. Brothers, 2012, 1211.6371.

Adenine− and Adenosine Monophosphate (AMP)−Gold Binding Interactions Studied by Surface-Enhanced Raman and Infrared Spectroscopies

Benjamin G. Janesko, G. Scuseria, N. Halas, 2009 .

Confronting Racism in Chemistry Journals

Scott J. Miller, Thomas F. Hofmann, Sarah B. Tegen, 2020, ACS Central Science.

Confronting Racism in Chemistry Journals

Scott J. Miller, Thomas F. Hofmann, Sarah B. Tegen, 2020, ACS Omega.

Confronting Racism in Chemistry Journals.

Scott J. Miller, Thomas F. Hofmann, Sarah B. Tegen, 2020, ACS Applied Bio Materials.

Confronting Racism in Chemistry Journals.

Scott J. Miller, Thomas F. Hofmann, Sarah B. Tegen, 2020, The Journal of organic chemistry.

Confronting Racism in Chemistry Journals.

Scott J. Miller, Thomas F. Hofmann, Sarah B. Tegen, 2020, Journal of the American Chemical Society.

Confronting Racism in Chemistry Journals.

Scott J. Miller, Thomas F. Hofmann, Sarah B. Tegen, 2020, ACS combinatorial science.

Confronting Racism in Chemistry Journals.

Scott J. Miller, Thomas F. Hofmann, Sarah B. Tegen, 2020, Biomacromolecules.

Update to Our Reader, Reviewer, and Author Communities-April 2020.

Scott J. Miller, Thomas F. Hofmann, Bryan W. Brooks, 2020, Journal of proteome research.

Thermodynamics of yield in boron nitride nanotubes

G. Scuseria, B. Yakobson, T. Dumitricǎ, 2003 .

Electronic spectra and response properties of BH and AlH

G. Scuseria, J. Geertsen, J. Oddershede, 1989 .

Spin–spin coupling constants of CO and N2

G. Scuseria, J. Geertsen, J. Oddershede, 1987 .

Second-order polarization propagator calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds

G. Scuseria, 1986 .

Nuclear spin-spin coupling in the methane isotopomers

G. Scuseria, J. Geertsen, J. Oddershede, 1991 .

A systematics study of the AB initio diamagnetic spin-orbital contribution to calculated spin-spin coupling constants

G. Scuseria, 1986 .

A power series approximation in symmetry projected coupled cluster theory.

G. Scuseria, T. M. Henderson, Ruiheng Song, 2022, The Journal of chemical physics.

Construction of linearly independent non-orthogonal AGP states.

G. Scuseria, T. M. Henderson, Guo P Chen, 2021, The Journal of chemical physics.

On a dual representation of the Goldstone manifold

G. Scuseria, T. M. Henderson, R. Rodr'iguez-Guzm'an, 2020, 2004.05047.

Multireference symmetry-projected variational approximation for the ground state of the doped one-dimensional Hubbard model

G. Scuseria, R. Rodr'iguez-Guzm'an, Carlos A. Jim'enez-Hoyos, 2014, 1402.2968.

Calculations of spin-spin coupling constants with the self-consistent polarization propagator approximation in non-singlet unstable wavefunctions

G. Scuseria, R. H. Contreras, R. Contreras, 1982 .

Isomers of C60H36 and C70H36

G. Scuseria, L. Book, 1994 .

Polymerized Fullerite Structures: Experiment and Theory

G. Scuseria, J. Hodeau, M. Núñez-Regueiro, 2000 .

Some new structures of C28

H. Schaefer, G. Scuseria, H. Lüthi, 1999 .

Density functionals that are one-and two-are not always many-electron self-interaction-free , as shown for H 2

G. Scuseria, J. Perdew, A. Ruzsinszky, 2007 .

Surface enhanced Raman optical activity of molecules on orientationally averaged substrates: theory of electromagnetic effects.

Benjamin G. Janesko, G. Scuseria, 2006, The Journal of chemical physics.

Structures and electronic properties of platinum nitride by density functional theory

G. Scuseria, J. Uddin, 2005 .

Theoretical nitrogen NMR chemical shifts in octahedral boron nitride cages.

G. Scuseria, V. Barone, A. Koller, 2006, The journal of physical chemistry. A.

Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions

G. Scuseria, 2008 .

Graphene Nanoribbons-Based Ultrasensitive Chemical Detectors

G. Scuseria, O. Hod, D. Krepel, 2016 .

Transverse polarizabilities of carbon nanotubes: A Hartree-Fock and density functional study

G. Scuseria, K. Kudin, C. W. Bauschlicher, 2005 .

Nonlinear optical properties of DPO and DMPO: a theoretical and computational study

G. Scuseria, A. Asiri, Alejandro J Garza, 2013, Theoretical Chemistry Accounts.

Communication: ROHF theory made simple.

G. Scuseria, T. Tsuchimochi, 2010, The Journal of chemical physics.

Variational studies of the importance of triple and quadruple excitations on the barrier height for F+H2→FH+H

G. Scuseria, H. Schaefer, 1988 .

Theoretical additivity in multipath 13C, 1H coupling constants

G. Scuseria, R. H. Contreras, R. Contreras, 1984 .

The elusive signature of CH5+

G. Scuseria, 1993, Nature.

Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartitioning many-body perturbation theory.

A. Zaitsevskii, G. Scuseria, A. Izmaylov, 2005, Physical chemistry chemical physics : PCCP.

On the equivalence of LIST and DIIS methods for convergence acceleration.

G. Scuseria, Alejandro J Garza, 2014, The Journal of chemical physics.

Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): a screened hybrid density functional study.

G. Scuseria, B. Scott, S. Rudin, 2012, The Journal of chemical physics.

Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems.

G. Scuseria, A. Izmaylov, 2007, The Journal of chemical physics.

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids.

Carlo Adamo, Denis Jacquemin, Ilaria Ciofini, 2008, Journal of chemical theory and computation.

Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic materials

G. Scuseria, A. Asiri, Alejandro J Garza, 2013 .

Ab initio calculations of tetrahedral hydrogenated buckminsterfullerene

G. Scuseria, Ting Guo, 1992 .

σ and π-transmitted Components of 15N-13C and 15Ν-1H spin-spin Coupling Constants as Calculated by the PRMO SCP INDO Method

G. Scuseria, R. H. Contreras, S. Susskind, 1985 .

Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method

G. Scuseria, J. Facelli, R. H. Contreras, 1980 .

The contribution of molecular vibrations to calculated spin-spin coupling constants: A comparison of different commonly-used methods

G. Scuseria, J. Facelli, R. H. Contreras, 1979 .

Noncollinear magnetism in density functional calculations

G. Scuseria, M. Frisch, J. Peralta, 2006, cond-mat/0612604.

Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional.

Jianmin Tao, Viktor N Staroverov, Gustavo E Scuseria, 2004, The Journal of chemical physics.

Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures

G. Scuseria, A. D. Rabuck, 2000 .

Molecule−Surface Orientational Averaging in Surface Enhanced Raman Optical Activity Spectroscopy

Benjamin G. Janesko, G. Scuseria, 2009 .

Gaussian 09W, revision A. 02

Giovanni Scalmani, Vincenzo Barone, Benedetta Mennucci, 2009 .

Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations.

G. Scuseria, O. Hod, J. Peralta, 2015, Journal of chemical theory and computation.

Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms

G. Scuseria, M. Frisch, J. Cheeseman, 2003 .

Mechanistic insights into cobalt(ii/iii)-catalyzed C–H oxidation: a combined theoretical and experimental study

G. A. Petersson, T., R., 2015, Chemical science.

Diatomic chromium (Cr2): application of the coupled cluster method including all single and double excitation (CCSD)

G. Scuseria, H. Schaefer, 1990 .

Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals

G. Scuseria, F. Illas, I. P. R. Moreira, 2009 .

Exploring Copper Oxide Cores Using the Projected Hartree-Fock Method.

Gustavo E Scuseria, G. Scuseria, C. Jiménez-Hoyos, 2012, Journal of chemical theory and computation.

Characterization of Six Isomers of [84]Fullerene C84by Electrochemistry, Electron Spin Resonance Spectroscopy, and Molecular Energy Levels Calculations

Gustavo E. Scuseria, Hisanori Shinohara, G. Scuseria, 2001 .

Doping of polyaniline by acid-base chemistry: density functional calculations with periodic boundary conditions.

Gustavo E Scuseria, G. Scuseria, A. Varela-Álvarez, 2005, Journal of the American Chemical Society.

Role of sp 3 carbon and 7-membered rings in fullerene annealing and fragmentation

Gustavo E. Scuseria, G. Scuseria, Douglas L. Strout, 1993, Nature.

Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories.

G. Scuseria, Alejandro J Garza, C. Jiménez-Hoyos, 2014, The Journal of chemical physics.

Predicting singlet-triplet energy splittings with projected Hartree-Fock methods.

Gustavo E. Scuseria, Pablo Rivero, G. Scuseria, 2013, The journal of physical chemistry. A.

Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories.

G. Scuseria, Alejandro J Garza, C. Jiménez-Hoyos, 2013, The Journal of chemical physics.

Projected Hartree-Fock theory.

Takashi Tsuchimochi, Gustavo E. Scuseria, Thomas M. Henderson, 2012, The Journal of chemical physics.

Constrained active space unrestricted mean-field methods for controlling spin-contamination.

G. Scuseria, T. Tsuchimochi, 2011, The Journal of chemical physics.

Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals.

Gustavo E Scuseria, G. Scuseria, Alejandro J Garza, 2015, The Journal of chemical physics.

Uranium Stabilization of C28: A Tetravalent Fullerene

R. Smalley, G. Scuseria, T. Ohno, 1992, Science.

Achieving Chemical Accuracy with Coupled-Cluster Theory

Gustavo E. Scuseria, G. Scuseria, Timothy J. Lee, 1995 .

The screened hybrid density functional study of metallic thorium carbide

G. Scuseria, Ivan S. Lim, 2008 .

Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions.

G. Scuseria, V. Barone, R. Improta, 2002, Journal of the American Chemical Society.

Structural Models of Fluorine-Graphite Intercalation Compounds from Density Functional Theory†

G. Scuseria, K. Kudin, H. Bettinger, 2004 .

Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method

G. Scuseria, R. H. Contreras, A. R. Engelmann, 1982 .

Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants

G. Scuseria, R. H. Contreras, R. Contreras, 1980 .

Transmission of spin—spin coupling constants through different paths in bicyclo(2,2,1)heptane: their calculation using inner projections of the polarization propagator

G. Scuseria, J. Facelli, R. H. Contreras, 1983 .

Efficient hybrid density functional calculations in solids: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional.

Gustavo E Scuseria, Jochen Heyd, G. Scuseria, 2004, The Journal of chemical physics.

Covalency in the actinide dioxides: Systematic study of the electronic properties using screened hybrid density functional theory

G. Scuseria, I. Prodan, R. L. Martin, 2007 .

Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides

G. Scuseria, I. Prodan, R. L. Martin, 2006 .

Lattice defects and magnetic ordering in plutonium oxides: a hybrid density-functional-theory study of strongly correlated materials.

G. Scuseria, K. Kudin, I. Prodan, 2005, The Journal of chemical physics.

Assessment of correlation energies based on the random-phase approximation

Georg Kresse, Gustavo E. Scuseria, Matthias Scheffler, 2011, 1111.0173.

Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional.

Gustavo E Scuseria, Richard L Martin, G. Scuseria, 2006, The Journal of chemical physics.

Assessment and validation of a screened Coulomb hybrid density functional.

Gustavo E Scuseria, Jochen Heyd, G. Scuseria, 2004, The Journal of chemical physics.

The dipole moment of carbon monoxide

Frank Jensen, Gustavo E. Scuseria, G. Scuseria, 1991 .

Mott transition of MnO under pressure: A comparison of correlated band theories

Richard L. Martin, Gustavo E. Scuseria, J. Kunes, 2006, cond-mat/0605430.

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]

Gustavo E. Scuseria, Jochen Heyd, G. Scuseria, 2006 .

Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals.

G. Scuseria, M. Frisch, A. Rusakov, 2013, The Journal of chemical physics.

Fluorinated single-wall carbon nanotubes

G. Scuseria, K. Kudin, H. Bettinger, 2001 .

Theoretical study of ZnO phases using a screened hybrid density functional

G. Scuseria, J. Uddin, 2006 .

Assessment of recently developed density functionals for the calculation of enthalpies of formation in challenging cases

Gustavo E. Scuseria, G. Scuseria, Angela D. Rabuck, 1999 .

The anharmonic force fields of HOF and F2O

W. D. Allen, H. Schaefer, G. Scuseria, 1988 .

What is the lowest-energy isomer of the C60 dimer?

G. Scuseria, 1996 .

A theoretical study of buckminsterfullerene reaction products: C60+C60

W. C. Eckhoff, G. Scuseria, Chunhui Xu, 1993 .

Constrained-pairing mean-field theory. II. Exact treatment of dissociations to nondegenerate orbitals.

Takashi Tsuchimochi, Gustavo E Scuseria, G. Scuseria, 2009, The Journal of chemical physics.

IPPP — A program for the RPA calculation of transmission mechanisms of spin-spin coupling constants

G. Scuseria, M. Natiello, R. H. Contreras, 1986 .

A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants

G. Scuseria, M. Natiello, R. H. Contreras, 1984 .

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 CC coupling constants

G. Scuseria, R. H. Contreras, A. R. Engelmann, 1982 .

Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants

G. Scuseria, R. H. Contreras, 1980 .

Ab initio calculations of through-space nuclear spin—spin coupling constants with the IPPP method

G. Scuseria, R. H. Contreras, R. Contreras, 1986 .

Photochromic and nonlinear optical properties of fulgides: A density functional theory study

G. Scuseria, A. Asiri, Alejandro J Garza, 2013 .

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications

Trygve Helgaker, Henry F. Schaefer, Gustavo E. Scuseria, 1990 .

A new implementation of the full CCSDT model for molecular electronic structure

Henry F. Schaefer, Gustavo E. Scuseria, G. Scuseria, 1988 .

Ab initio theoretical study of the ethynyl radical + carbon monoxide reaction and the HC2CO radical

Zdenko A. Tomasic, G. Scuseria, 1991 .

A systematic theoretical study of harmonic vibrational frequencies: The single and double excitation coupled cluster (CCSD) method

G. Scuseria, H. Schaefer, A. Scheiner, 1988 .

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD, CISDT, and CISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of amm

G. Scuseria, H. Schaefer, Timothy J. Lee, 1987 .

The infrared spectrum of cyclotetraoxygen, O4: A theoretical investigation employing the single and double excitation coupled cluster method

G. Scuseria, H. Schaefer, K. M. Dunn, 1990 .

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

H. Schaefer, G. Scuseria, Timothy J. Lee, 1989 .

The electronic structure of Ca@C60

R. Smalley, G. Scuseria, Lai‐Sheng Wang, 1993 .

Pathways for the thermally induced dehydrogenation of C60H2

W. E. Billups, G. Scuseria, H. Bettinger, 2002 .

The photodissociation of formaldehyde: A coupled cluster study including connected triple excitations of the transition state barrier height for H2CO→H2+CO

Henry F. Schaefer, Gustavo E. Scuseria, G. Scuseria, 1989 .

The open-shell restricted Hartree—Fock singles and doubles coupled-cluster method including triple excitations CCSD (T): application to C+3

Gustavo E. Scuseria, G. Scuseria, 1991 .

An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations

Curtis L. Janssen, Henry F. Schaefer, Gustavo E. Scuseria, 1988 .

Transmission mechanisms of chalcogen—carbon coupling constants in selenophene and tellurophene according to the PRMO—SCPT—INDO method

G. Scuseria, M. Natiello, R. H. Contreras, 1983 .

The dipole polarizability of Li

Wlodzislaw Duch, G. Scuseria, F. Müller-Plathe, 1988 .

Multideterminant Wave Functions in Quantum Monte Carlo.

Jeongnim Kim, Gustavo E Scuseria, Miguel A Morales, 2012, Journal of chemical theory and computation.

The unimolecular triple dissociation of glyoxal: transition-state structures optimized by configuration interaction and coupled cluster methods

G. Scuseria, H. Schaefer, 1989 .

A theoretical study of the C2 fragmentation energy of C60 and C70

G. Scuseria, W. C. Eckhoff, 1993 .

The electric dipole moment of ArH+. Disagreement between theory and experiment

G. Scuseria, J. Geertsen, 1989 .

Ab initio multireference study of the BN molecule

G. Scuseria, P. Taylor, Timothy J. Lee, 1992 .

Formation, isolation, spectroscopic properties, and calculated properties of some isomers of C(60)H(36).

W. E. Billups, G. Scuseria, M. Saunders, 2001, Journal of the American Chemical Society.

Ab initio theoretical predictions of the equilibrium geometries of C60, C60H60 and C60F60

G. Scuseria, 1991 .

A coupled cluster study of the classical barrier height of the F+H2→FH+H reaction

G. Scuseria, 1991 .

The isotropic molecular polarizabilities of single methyl-branched alkanes in the terahertz range

Daniel M. Mittleman, Gustavo E. Scuseria, Alejandro J. Garza, 2014 .

Progress in the development of exchange-correlation functionals

G. Scuseria, V. Staroverov, 2005 .

Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett. 100 , 136406 (2008)]

Kieron Burke, Gábor I. Csonka, Gustavo E. Scuseria, 2009 .

Van der Waals coefficients beyond the classical shell model.

G. Scuseria, J. Perdew, A. Ruzsinszky, 2015, The Journal of chemical physics.

Scalar relativistic all-electron density functional calculations on periodic systems.

Juan E Peralta, Gustavo E Scuseria, G. Scuseria, 2005, The Journal of chemical physics.

Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches.

Juan E Peralta, Enrique R Batista, Gustavo E Scuseria, 2004, The Journal of chemical physics.

Tests of a ladder of density functionals for bulk solids and surfaces

Jianmin Tao, Gustavo E. Scuseria, John P. Perdew, 2004 .

Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory

Gustavo E. Scuseria, Richard L. Martin, Lindsay E. Roy, 2008, J. Comput. Chem..

A comparison of hybrid density functional theory with photoemission of surface oxides of δ-plutonium

A. J. Arko, G. Scuseria, E. Guziewicz, 2006 .

Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects.

Juan E Peralta, Gustavo E Scuseria, G. Scuseria, 2004, The Journal of chemical physics.

Density functional theory study of bulk platinum monoxide

G. Scuseria, J. Peralta, J. Uddin, 2005 .

Atomic orbital Laplace-transformed second-order Møller–Plesset theory for periodic systems

Philippe Y. Ayala, Gustavo E. Scuseria, G. Scuseria, 2001 .

A fast multipole algorithm for the efficient treatment of the Coulomb problem in electronic structure calculations of periodic systems with Gaussian orbitals

Gustavo E. Scuseria, G. Scuseria, K. Kudin, 1998 .

A fast multipole method for periodic systems with arbitrary unit cell geometries

Gustavo E. Scuseria, G. Scuseria, K. Kudin, 1998 .

A linear scaling method for Hartree–Fock exchange calculations of large molecules

Michael J. Frisch, Gustavo E. Scuseria, G. Scuseria, 1996 .

Observing metal-catalyzed chemical reactions in situ using surface-enhanced Raman spectroscopy on Pd-Au nanoshells.

Naomi J Halas, Benjamin G Janesko, Gustavo E Scuseria, 2008, Journal of the American Chemical Society.

Rotational rehybridization and the high temperature phase of UC2.

G. Scuseria, S. Rudin, X. Wen, 2012, Inorganic chemistry.

State preparation of AGP on a quantum computer without number projection

G. Scuseria, Armin Khamoshi, R. Dutta, 2023, 2301.09586.

Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes.

G. Scuseria, C. Adamo, D. Jacquemin, 2007, The Journal of chemical physics.

Ionization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density-functional theory.

Gustavo E Scuseria, Oleg A Vydrov, G. Scuseria, 2005, The Journal of chemical physics.

Thermochemistry of fluorinated single wall carbon nanotubes.

G. Scuseria, K. Kudin, H. Bettinger, 2001, Journal of the American Chemical Society.

Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals

G. Scuseria, A. Asiri, Alejandro J Garza, 2014 .

A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment

G. Scuseria, A. Asiri, Alejandro J Garza, 2014, Theoretical Chemistry Accounts.

Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals.

Adrienn Ruzsinszky, Gustavo E Scuseria, Oleg A Vydrov, 2006, The Journal of chemical physics.

Scaling down the Perdew-Zunger self-interaction correction in many-electron regions.

G. Scuseria, J. Perdew, A. Ruzsinszky, 2006, The Journal of chemical physics.

Effect of the Perdew-Zunger self-interaction correction on the thermochemical performance of approximate density functionals.

Gustavo E Scuseria, Oleg A Vydrov, G. Scuseria, 2004, The Journal of chemical physics.

Composite fermion-boson mapping for fermionic lattice models

G. Scuseria, Gerardo Rodríguez Ortíz, J. Dukelsky, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

THE USE OF DENSITY MATRIX EXPANSIONS FOR CALCULATING MOLECULAR EXCHANGE ENERGIES

G. Scuseria, Richard M. Koehl, G. Odom, 1996 .

On the connections between Brueckner–coupled‐cluster, density‐dependent Hartree–Fock, and density functional theory

G. Scuseria, 1995 .

Optimization of density matrix functionals by the Hartree–Fock–Bogoliubov method

Gustavo E. Scuseria, G. Scuseria, V. Staroverov, 2002 .

Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy.

Laimutis Bytautas, Thomas M Henderson, Gustavo E Scuseria, 2011, The Journal of chemical physics.

Exchange energy functionals based on the full fourth-order density matrix expansion

Sergey N. Maximoff, G. Scuseria, 2001 .

Tensor-decomposition techniques for ab initio nuclear structure calculations: From chiral nuclear potentials to ground-state energies

G. Scuseria, T. Duguet, R. Schutski, 2018, Physical Review C.

Coupled cluster channels in the homogeneous electron gas.

G. Scuseria, T. M. Henderson, J. Shepherd, 2013, The Journal of chemical physics.

Range-separated Brueckner coupled cluster doubles theory.

Thomas M Henderson, Gustavo E Scuseria, G. Scuseria, 2013, Physical review letters.

Correlating AGP on a quantum computer

Francesco A. Evangelista, G. Scuseria, Armin Khamoshi, 2020, Quantum Science and Technology.

Efficient evaluation of AGP reduced density matrices.

G. Scuseria, T. M. Henderson, Armin Khamoshi, 2019, The Journal of chemical physics.

Geminal-based configuration interaction

G. Scuseria, T. M. Henderson, 2019, The Journal of Chemical Physics.

Pair extended coupled cluster doubles.

Thomas M Henderson, Ireneusz W Bulik, Gustavo E Scuseria, 2015, The Journal of chemical physics.

The nuclear quadrupole moment of 14N. A theoretical prediction from full valence shell and full configuration interaction atomic wave functions

G. Scuseria, H. Schaefer, 1987 .

Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration.

Ireneusz W. Bulik, G. Scuseria, T. M. Henderson, 2013, The Journal of chemical physics.

IMPROVING SELF-CONSISTENT FIELD CONVERGENCE BY VARYING OCCUPATION NUMBERS

Gustavo E. Scuseria, G. Scuseria, Angela D. Rabuck, 1999 .

Predicting Band Gaps with Hybrid Density Functionals.

G. Scuseria, Alejandro J Garza, 2016, The journal of physical chemistry letters.

Theoretical Evidence for a C60 "Window" Mechanism

G. Scuseria, Robert L. Murry, 1994, Science.

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)

R. Smalley, G. Scuseria, Ting Guo, 1993 .

Thermofield Theory for Finite-Temperature Electronic Structure.

G. Scuseria, T. M. Henderson, G. Harsha, 2023, The journal of physical chemistry. A.

Thermal coupled cluster theory for SU(2) systems

G. Scuseria, T. M. Henderson, Yi Xu, 2021, Physical Review B.

Thermofield theory for finite-temperature quantum chemistry.

G. Scuseria, T. M. Henderson, G. Harsha, 2019, The Journal of chemical physics.

Thermofield theory for finite-temperature coupled cluster.

G. Scuseria, T. M. Henderson, G. Harsha, 2019, Journal of chemical theory and computation.

Quasiparticle Coupled Cluster Theory for Pairing Interactions

Gustavo E. Scuseria, Thomas M Henderson, Thomas Duguet, 2014, 1403.6818.

Can Single-Reference Coupled Cluster Theory Describe Static Correlation?

Thomas M Henderson, Ireneusz W Bulik, Gustavo E Scuseria, 2015, Journal of chemical theory and computation.

Seniority-based coupled cluster theory.

Thomas M Henderson, Tamar Stein, Ireneusz W Bulik, 2014, The Journal of chemical physics.

Projected quasiparticle theory for molecular electronic structure.

Thomas M Henderson, Gustavo E Scuseria, G. Scuseria, 2011, The Journal of chemical physics.

Strong correlations via constrained-pairing mean-field theory.

G. Scuseria, T. Tsuchimochi, 2009, The Journal of chemical physics.

Understanding band gaps of solids in generalized Kohn–Sham theory

Kieron Burke, Gustavo E. Scuseria, Haowei Peng, 2016, Proceedings of the National Academy of Sciences.

Electron correlation in solids via density embedding theory.

Ireneusz W Bulik, Gustavo E Scuseria, Ireneusz W. Bulik, 2014, The Journal of chemical physics.

Density Matrix Embedding from Broken Symmetry Lattice Mean-Fields

Gustavo E. Scuseria, Ireneusz W. Bulik, Jorge Dukelsky, 2013, 1310.0051.

Symmetry-projected variational approach for ground and excited states of the two-dimensional Hubbard model

G. Scuseria, R. Rodríguez-Guzmán, C. Jiménez-Hoyos, 2012, 1204.2006.

Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

Joost VandeVondele, Manuel Guidon, Gustavo E. Scuseria, 2009, 0908.1340.

Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems.

G. Scuseria, E. Brothers, A. Izmaylov, 2006, The Journal of chemical physics.

Particle-particle and quasiparticle random phase approximations: connections to coupled cluster theory.

Gustavo E. Scuseria, Thomas M. Henderson, Ireneusz W. Bulik, 2013, The Journal of chemical physics.

The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach.

Thomas M Henderson, Gustavo E Scuseria, D. Sorensen, 2008, The Journal of chemical physics.

Exact parameterization of fermionic wave functions via unitary coupled cluster theory.

Francesco A. Evangelista, G. Scuseria, G. Chan, 2019, The Journal of chemical physics.

Entanglement and polyradical character of polycyclic aromatic hydrocarbons predicted by projected Hartree-Fock theory.

Gustavo E Scuseria, Pablo Rivero, G. Scuseria, 2013, The journal of physical chemistry. B.

On the difference between variational and unitary coupled cluster theories.

Toru Shiozaki, Gustavo E Scuseria, G. Scuseria, 2017, The Journal of chemical physics.

Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian.

Thomas M Henderson, Gustavo E Scuseria, Matthew R Hermes, 2016, The Journal of chemical physics.

Constrained-pairing mean-field theory. V. Triplet pairing formalism.

G. Scuseria, T. M. Henderson, C. Jiménez-Hoyos, 2011, The Journal of chemical physics.

Constrained-pairing mean-field theory. III. Inclusion of density functional exchange and correlation effects via alternative densities.

G. Scuseria, A. Savin, T. Tsuchimochi, 2010, The Journal of chemical physics.

Potential energy curves for Mo2: multi-component symmetry-projected Hartree–Fock and beyond

G. Scuseria, L. Bytautas, R. Rodríguez-Guzmán, 2014 .

On Pair Functions for Strong Correlations.

G. Scuseria, R. L. Martin, J. K. Ellis, 2013, Journal of chemical theory and computation.

The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

Julia E. Rice, Henry F. Schaefer, Gustavo E. Scuseria, 1987 .

Analytic energy gradient for the projected Hartree-Fock method.

G. Scuseria, R. Schutski, C. Jiménez-Hoyos, 2014, The Journal of chemical physics.

Assessment of simple exchange-correlation energy functionals of the one-particle density matrix

G. Scuseria, V. Staroverov, 2002 .

Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method

Henry F. Schaefer, Gustavo E. Scuseria, G. Scuseria, 1986 .

Hartree-Fock symmetry breaking around conical intersections.

G. Scuseria, T. M. Henderson, L. C. Jake, 2017, The Journal of chemical physics.

Half-metallic graphene nanodots: A comprehensive first-principles theoretical study

G. Scuseria, O. Hod, V. Barone, 2007, 0709.0938.

Polyradical character and spin frustration in fullerene molecules: an ab initio non-collinear Hartree-Fock study.

Gustavo E Scuseria, G. Scuseria, R. Rodríguez-Guzmán, 2014, The journal of physical chemistry. A.

Exploring non-linear correlators on AGP.

G. Scuseria, T. M. Henderson, Armin Khamoshi, 2020, The Journal of chemical physics.

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?

G. Scuseria, A. Izmaylov, 2008, The Journal of chemical physics.

Accurate treatment of solids with the HSE screened hybrid

G. Scuseria, J. Paier, T. M. Henderson, 2011 .

A cluster-based mean-field, perturbative and coupled-cluster theory description of strongly correlated systems

G. Scuseria, T. M. Henderson, Carlos A. Jim'enez-Hoyos, 2021 .

Biorthogonal projected energies of a Gutzwiller similarity transformed Hamiltonian

G. Scuseria, Jacob M Wahlen-Strothman, J. Wahlen-Strothman, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Generalized Hartree-Fock Description of Molecular Dissociation.

G. Scuseria, T. M. Henderson, C. Jiménez-Hoyos, 2011, Journal of chemical theory and computation.

Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation.

G. Scuseria, T. M. Henderson, Robert M Irelan, 2011, The Journal of chemical physics.

The connection between self-interaction and static correlation: a random phase approximation perspective

Gustavo E. Scuseria, Thomas M. Henderson, G. Scuseria, 2010 .

Attenuated coupled cluster: a heuristic polynomial similarity transformation incorporating spin symmetry projection into traditional coupled cluster theory

Gustavo E. Scuseria, Thomas M. Henderson, G. Scuseria, 2017, 1702.00906.

Recoupling the singlet- and triplet-pairing channels in single-reference coupled cluster theory.

Thomas M Henderson, Gustavo E Scuseria, John A Gomez, 2016, The Journal of chemical physics.

Singlet-paired coupled cluster theory for open shells.

Thomas M Henderson, Gustavo E Scuseria, John A Gomez, 2016, The Journal of chemical physics.

Composite boson mapping for lattice boson systems.

G. Scuseria, J. Dukelsky, D. Huerga, 2013, Physical review letters.

Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock.

G. Scuseria, T. M. Henderson, 2013, The Journal of chemical physics.

Revisiting the nonlinear optical properties of polybutatriene and polydiacetylene with density functional theory

G. Scuseria, C. Adamo, D. Jacquemin, 2008 .

Density functionals that recognize covalent, metallic, and weak bonds.

Robin Haunschild, Bing Xiao, Adrienn Ruzsinszky, 2013, Physical review letters.

First-principles electronic transport calculations in finite elongated systems: a divide and conquer approach.

Juan E Peralta, Oded Hod, Gustavo E Scuseria, 2006, The Journal of chemical physics.

Atom pair partitioning of the correlation energy

G. Scuseria, P. Y. Ayala, 2000 .

Long-range-corrected hybrids including random phase approximation correlation.

Thomas M Henderson, Benjamin G Janesko, Gustavo E Scuseria, 2009, The Journal of chemical physics.

Computing the energy of a water molecule using multideterminants: a simple, efficient algorithm.

Gustavo E Scuseria, Miguel A Morales, Jeremy McMinis, 2011, The Journal of chemical physics.

Self-consistent effective local potentials.

E. Davidson, G. Scuseria, V. Staroverov, 2007, The Journal of chemical physics.

The effective local potential method: implementation for molecules and relation to approximate optimized effective potential techniques.

E. Davidson, G. Scuseria, G. Stoltz, 2007, The Journal of chemical physics.

Range separated hybrids of pair coupled cluster doubles and density functionals.

Ireneusz W. Bulik, G. Scuseria, T. M. Henderson, 2015, Physical chemistry chemical physics : PCCP.

Update to Our Reader, Reviewer, and Author Communities-April 2020.

Scott J. Miller, Thomas F. Hofmann, Bryan W. Brooks, 2020, ACS applied materials & interfaces.

Linear scaling electronic structure methods in chemistry and physics

Stefan Goedecker, Gustavo E. Scuseria, G. Scuseria, 2003, Comput. Sci. Eng..

What is the Best Alternative to Diagonalization of the Hamiltonian in Large Scale Semiempirical Calculations

Gustavo E. Scuseria, G. Scuseria, A. D. Daniels, 1999 .

Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations

Gustavo E. Scuseria, Kevin R. Bates, G. Scuseria, 1998 .

The vibrational frequencies of ozone

Gustavo E. Scuseria, G. Scuseria, Timothy J. Lee, 1990 .

Ordering of the O-O stretching vibrational frequencies in ozone

Henry F. Schaefer, Gustavo E. Scuseria, Andrew C. Scheiner, 1989 .

Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions

Gustavo E. Scuseria, John P. Perdew, Jianwei Sun, 2015, 1509.03251.

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence.

Ireneusz W. Bulik, R. Haunschild, G. Scuseria, 2013, The Journal of chemical physics.

Range-separated local hybrids.

Robin Haunschild, Gustavo E Scuseria, R. Haunschild, 2010, The Journal of chemical physics.

Local hybrids as a perturbation to global hybrid functionals.

Benjamin G. Janesko, R. Haunschild, G. Scuseria, 2009, The Journal of chemical physics.

Assessment of a density functional with full exact exchange and balanced non-locality of correlation

Benjamin G. Janesko, G. Scuseria, J. Perdew, 2009 .

Long-Range-Corrected Hybrids Based on a New Model Exchange Hole.

Thomas M Henderson, Gustavo E Scuseria, G. Scuseria, 2009, Journal of chemical theory and computation.

Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization.

Benjamin G. Janesko, G. Scuseria, Aliaksandr V. Krukau, 2008, The Journal of chemical physics.

Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction

Jianmin Tao, Gustavo E. Scuseria, John P. Perdew, 2008, 0808.2523.

Assessment of a Middle-Range Hybrid Functional.

G. Scuseria, A. Savin, T. M. Henderson, 2008, Journal of chemical theory and computation.

Analytical infrared intensities for periodic systems with local basis sets

G. Scuseria, A. Izmaylov, 2008, 0802.3385.

Exact-exchange energy density in the gauge of a semilocal density functional approximation

G. Scuseria, J. Perdew, J. Tao, 2007, 0710.3354.

Erratum: Meta-generalized gradient approximation: Non-empirical construction and performance of a density functional (Philosophical Magazine 87:7 (1017-1084))

G. Scuseria, J. Perdew, A. Ruzsinszky, 2008 .

Local hybrid functionals based on density matrix products.

Benjamin G. Janesko, G. Scuseria, 2007, The Journal of chemical physics.

One-parameter optimization of a nonempirical meta-generalized-gradient-approximation for the exchange-correlation energy

G. Scuseria, J. Perdew, A. Ruzsinszky, 2007 .

Meta-generalized gradient approximation: non-empirical construction and performance of a density functional

G. Scuseria, J. Perdew, A. Ruzsinszky, 2007 .

Energy storage capacity of polymeric nitrogen

G. Scuseria, V. Barone, J. Uddin, 2006 .

Coaxial carbon nanotubes as shielded nanowires.

G. Scuseria, K. Kudin, E. Brothers, 2006, The Journal of chemical physics.

Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes.

G. Scuseria, V. Barone, J. Peralta, 2006, The Journal of chemical physics.

Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: beyond the local density approximation.

G. Scuseria, V. Barone, 2004, The Journal of chemical physics.

Energies of isoelectronic atomic ions from a successful metageneralized gradient approximation and other density functionals

E. Davidson, G. Scuseria, J. Perdew, 2004 .

Interaction of atomic hydrogen with single-walled carbon nanotubes: a density functional theory study.

G. Scuseria, J. Heyd, V. Barone, 2004, The Journal of chemical physics.

Local hybrid functionals

Gustavo E. Scuseria, G. Scuseria, M. Ernzerhof, 2003 .

The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional

G. Scuseria, C. Adamo, M. Ernzerhof, 2000 .

Can short-range hybrids describe long-range-dependent properties?

Giovanni Scalmani, Thomas M Henderson, Artur F Izmaylov, 2009, The Journal of chemical physics.

Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons.

Juan E Peralta, Oded Hod, Gustavo E Scuseria, 2007, Nano letters.

The equilibrium structure of C70. An ab initio Hartree-Fock study

G. Scuseria, 1991 .

Analytic evaluation of energy gradients for the singles and doubles coupled cluster method including perturbative triple excitations: Theory and applications to FOOF and Cr2

Gustavo E. Scuseria, G. Scuseria, 1991 .

Spin polynomial similarity transformation for repulsive Hamiltonians: interpolating between coupled cluster and spin-projected unrestricted Hartree-Fock.

Matthias Degroote, G. Scuseria, John A. Gomez, 2017, Physical chemistry chemical physics : PCCP.

Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interactions in crystalline urea as an example

G. Scuseria, P. Y. Ayala, 2000, J. Comput. Chem..

Linear scaling coupled cluster and perturbation theories in the atomic orbital basis

Philippe Y. Ayala, Gustavo E. Scuseria, G. Scuseria, 1999 .

An alternative expression for the perturbative triples correction to Brueckner coupled-cluster doubles theory

G. Scuseria, 1994 .

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

G. Scuseria, C. W. Bauschlicher, H. Partridge, 1992 .

A coupled‐cluster study of the electron affinity of the oxygen atom

G. Scuseria, D. Strout, 1992 .

A coupled cluster study of the equilibrium bond distance in methane

G. Scuseria, J. Colt, 1992 .

Ab initio theoretical study of arsine and trimethylgallium : the formation of GaAs by a stable adduct

G. Scuseria, Richard M. Graves, 1992 .

Ab initio theoretical study of small GaAs clusters

G. Scuseria, Richard M. Graves, 1991 .

Application of open-shell coupled cluster theory to the ground state of GaAs

G. Scuseria, 1991 .

Ab initio theoretical study of methyl diazene and formaldehyde hydrazone employing the coupled cluster method

Zdenko A. Tomasic, G. Scuseria, 1990 .

A coupled cluster study of As2

G. Scuseria, 1990 .

The infrared spectrum of water. Basis set dependence at the single and double excitation coupled cluster (CCSD) level of theory

H. Schaefer, G. Scuseria, H. Koch, 1988 .

Equilibrium structures and vibrational frequencies for diatomic molecules. An assessment of the CCSDT-1 method, incorporating coupled-cluster single, double, and linearized triple excitations

G. Scuseria, H. Schaefer, 1988 .

Analytic evaluation of energy gradients for the single, double and linearized triple excitation coupled-cluster CCSDT-1 wavefunction: Theory and applications

G. Scuseria, H. Schaefer, 1988 .

The optimization of molecular orbitals for coupled cluster wavefunctions

G. Scuseria, H. Schaefer, 1987 .

Mechanism of the photodissociation of s-tetrazine: a unimolecular triple dissociation

G. Scuseria, H. Schaefer, A. Scheiner, 1986 .

The indirect to direct band gap transition in multilayered MoS2 as predicted by screened hybrid density functional theory

G. Scuseria, M. J. Lucero, J. K. Ellis, 2011 .

Ab Initio Calculations of Fullerenes

G. Scuseria, 1996, Science.

Synergy between pair coupled cluster doubles and pair density functional theory.

Ireneusz W. Bulik, G. Scuseria, T. M. Henderson, 2015, The Journal of chemical physics.

Multi-component symmetry-projected approach for molecular ground state correlations.

Gustavo E Scuseria, G. Scuseria, R. Rodríguez-Guzmán, 2013, The Journal of chemical physics.

A quantitative study of the scaling properties of the Hartree–Fock method

Gustavo E. Scuseria, G. Scuseria, Douglas L. Strout, 1995 .

The equilibrium structures of giant fullerenes: faceted or spherical shape? An ab initio Hartree-Fock study of icosahedral C240 and C540

Gustavo E. Scuseria, G. Scuseria, 1995 .

Theoretical studies of fullerene annealing and fragmentation

Gustavo E. Scuseria, G. Scuseria, Douglas L. Strout, 1994 .

An ab initio study of the C78 fullerene isomers

G. Scuseria, J. Colt, 1992 .

Exo-fluorinated C60F60 has Ih symmetry

G. Scuseria, G. Odom, 1992 .

THE EQUILIBRIUM GEOMETRY OF C60 AS PREDICTED BY SECOND-ORDER (MP2) PERTURBATION THEORY

G. Scuseria, J. Almlöf, Macro Häser, 1991 .

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

Screened hybrid and DFT + U studies of the structural, electronic, and optical properties of U3O8

G. Scuseria, S. Rudin, A. Burrell, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Many-electron self-interaction and spin polarization errors in local hybrid density functionals.

Robin Haunschild, Gustavo E. Scuseria, Thomas M. Henderson, 2010, The Journal of chemical physics.

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities.

Benjamin G. Janesko, G. Scuseria, C. Jiménez-Hoyos, 2008, Physical chemistry chemical physics : PCCP.

Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals.

Benjamin G Janesko, Gustavo E Scuseria, Benjamin G. Janesko, 2008, The Journal of chemical physics.

Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+.

Adrienn Ruzsinszky, Gustavo E Scuseria, Oleg A Vydrov, 2007, The Journal of chemical physics.

Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119, 12129 (2003)]

Jianmin Tao, Gustavo E. Scuseria, John P. Perdew, 2004 .

Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes

G. Scuseria, V. Barone, J. Peralta, 2005 .

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

G. Scuseria, H. Schaefer, T. Hamilton, 1990 .

Can gap tuning schemes of long-range corrected hybrid functionals improve the description of hyperpolarizabilities?

G. Scuseria, A. Asiri, Alejandro J Garza, 2015, The journal of physical chemistry. B.

Can short- and middle-range hybrids describe the hyperpolarizabilities of long-range charge-transfer compounds?

Abdullah M Asiri, Gustavo E Scuseria, G. Scuseria, 2014, The journal of physical chemistry. A.

Performance of a kinetic energy density-dependent functional (VSXC) for predicting vibrational frequencies

Gustavo E. Scuseria, G. Scuseria, Juanita Jaramillo, 1999 .

Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born‐oppenheimer dynamics

G. Scuseria, G. Voth, M. Frisch, 2002 .

Locally range‐separated hybrids as linear combinations of range‐separated local hybrids

Benjamin G. Janesko, G. Scuseria, A. Savin, 2009 .

The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals.

G. Scuseria, A. Savin, T. M. Henderson, 2007, The Journal of chemical physics.

An ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20: Successes and Failures of DFT

G. Scuseria, C. Chabalowski, E. Byrd, 2004 .

Advancing solid-state band gap predictions

G. Scuseria, 2021, Proceedings of the National Academy of Sciences.

Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals.

Benjamin G. Janesko, G. Scuseria, 2009, Physical chemistry chemical physics : PCCP.

Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems.

G. Scuseria, F. Illas, I. P. R. Moreira, 2008, The Journal of chemical physics.

Generalized gradient approximation model exchange holes for range-separated hybrids.

Benjamin G. Janesko, G. Scuseria, T. M. Henderson, 2008, The Journal of chemical physics.

Optical transitions in metallic single-walled carbon nanotubes.

Juan E Peralta, Gustavo E Scuseria, Verónica Barone, 2005, Nano letters.

Accurate solid-state band gaps via screened hybrid electronic structure calculations.

Edward N Brothers, Artur F Izmaylov, Gustavo E Scuseria, 2008, The Journal of chemical physics.

Parameterized local hybrid functionals from density-matrix similarity metrics.

Benjamin G. Janesko, G. Scuseria, 2008, The Journal of chemical physics.

Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes.

Juan E Peralta, Michael Wert, Gustavo E Scuseria, 2005, Nano letters.

Functionals of the square kinetic energy density

Sergey N. Maximoff, G. Scuseria, M. Ernzerhof, 2002 .

Functionals of quantities other than the electron density: Approximations to the exchange energy

Sergey N. Maximoff, G. Scuseria, M. Ernzerhof, 2002 .

Kinetic energy density dependent approximations to the exchange energy

Gustavo E. Scuseria, G. Scuseria, M. Ernzerhof, 1999 .

Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: implementation via local hybrids and thermochemical assessment.

R. Haunschild, G. Scuseria, J. Perdew, 2012, The Journal of chemical physics.

Multireference symmetry-projected variational approaches for ground and excited states of the one-dimensional Hubbard model

G. Scuseria, R. Schutski, R. Rodr'iguez-Guzm'an, 2013, 1304.4192.

Noncollinear density functional theory having proper invariance and local torque properties

Giovanni Scalmani, Michael J. Frisch, Gustavo E. Scuseria, 2013 .

Screened hybrid and self-consistent GW calculations of cadmium/magnesium indium sulfide materials

G. Scuseria, I. Aguilera, P. Palacios, 2011 .

A new correlation functional based on a transcorrelated Hamiltonian

G. Scuseria, Y. Imamura, 2003 .

A new correlation functional based on analysis of the Colle–Salvetti functional

G. Scuseria, R. Martin, Y. Imamura, 2002 .

Robust formulation of Wick's theorem for computing matrix elements between Hartree-Fock-Bogoliubov wavefunctions

G. Scuseria, Guo P Chen, 2023, 2304.13780.

Symmetry-projected cluster mean-field theory applied to spin systems

G. Scuseria, T. M. Henderson, Athanasios Papastathopoulos-Katsaros, 2023, 2304.12822.

State Preparation of Antisymmetrized Geminal Power on a Quantum Computer without Number Projection.

G. Scuseria, Armin Khamoshi, R. Dutta, 2023, The journal of physical chemistry. A.

Geminal replacement models based on AGP.

G. Scuseria, T. M. Henderson, R. Dutta, 2020, Journal of chemical theory and computation.

Particle-number projected Bogoliubov-coupled-cluster theory: Application to the pairing Hamiltonian

G. Scuseria, T. M. Henderson, T. Duguet, 2018, Physical Review C.

Influence of broken-pair excitations on the exact pair wavefunction

Gustavo E. Scuseria, Thomas M. Henderson, G. Scuseria, 2017, 1708.05696.

Projected coupled cluster theory.

G. Scuseria, T. M. Henderson, Jinmo Zhao, 2017, The Journal of chemical physics.

Spin-projected generalized Hartree-Fock method as a polynomial of particle-hole excitations

Gustavo E. Scuseria, Thomas M. Henderson, G. Scuseria, 2017, 1706.01548.

Communication: Projected Hartree Fock theory as a polynomial similarity transformation theory of single excitations

Gustavo E. Scuseria, Thomas M. Henderson, G. Scuseria, 2016, 1608.00029.

Gustavo E. Scuseria, Thomas M. Henderson, Matthias Degroote, 2015, 1512.06111.

Mechanically induced defects and strength of BN nanotubes

G. Scuseria, B. Yakobson, T. Dumitricǎ, 2002 .

Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities

Manthos G. Papadopoulos, Aggelos Avramopoulos, Bernard Kirtman, 2013, J. Comput. Chem..

Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr

R. Haunschild, G. Scuseria, J. Perdew, 2013 .

A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides

G. Scuseria, S. Rudin, X. Wen, 2013 .

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)].

G. Scuseria, M. Frisch, H. Schlegel, 2005, The Journal of chemical physics.

Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations

Michael J. Frisch, Gustavo E. Scuseria, H. Bernhard Schlegel, 2003 .

Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms

Gustavo E. Scuseria, G. Scuseria, J. Millam, 1997 .

Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations

Gustavo E. Scuseria, G. Scuseria, J. Millam, 1997 .

Predicting proton transfer barriers with density functional methods

Carlo Adamo, Gustavo E. Scuseria, Shaumo Sadhukhan, 1999 .

Understanding and correcting the self-interaction error in the electrical response of hydrogen chains

Gábor I. Csonka, Gustavo E. Scuseria, John P. Perdew, 2008 .

Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: neon

G. Scuseria, P. Taylor, Timothy J. Lee, 1992 .

A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems.

G. Scuseria, K. Kudin, E. Brothers, 2004, The Journal of chemical physics.

Efficient algorithm for band connectivity resolution

G. Scuseria, K. Kudin, O. Yazyev, 2002 .

Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation.

G. Scuseria, J. Peralta, J. I. Melo, 2005, The Journal of chemical physics.

Bounding the extrapolated correlation energy using Padé approximants

G. Scuseria, A. Savin, S. Iyengar, 2000 .

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).

R. Smalley, G. Scuseria, Ting Guo, 2010 .

Magnetic Structure of Density Matrices.

G. Scuseria, T. M. Henderson, C. Jiménez-Hoyos, 2017, Journal of chemical theory and computation.

Variational description of the ground state of the repulsive two-dimensional Hubbard model in terms of nonorthogonal symmetry-projected Slater determinants

G. Scuseria, R. Rodr'iguez-Guzm'an, Carlos A. Jim'enez-Hoyos, 2014, 1408.2567.

Excited electronic states from a variational approach based on symmetry-projected Hartree-Fock configurations.

G. Scuseria, R. Rodríguez-Guzmán, C. Jiménez-Hoyos, 2013, The Journal of chemical physics.

Effective local potentials for orbital-dependent density functionals.

Viktor N Staroverov, Gustavo E Scuseria, Ernest R Davidson, 2006, The Journal of chemical physics.

Robust formulation of Wick's theorem for computing matrix elements between Hartree-Fock-Bogoliubov wavefunctions

G. Scuseria, Guo P Chen, 2023, 2304.13780.

Regularized Gradient Expansion for Atoms, Molecules, and Solids.

Adrienn Ruzsinszky, Gustavo E Scuseria, Gábor I Csonka, 2009, Journal of chemical theory and computation.

A redundant internal coordinate algorithm for optimization of periodic systems

Gustavo E. Scuseria, H. Bernhard Schlegel, G. Scuseria, 2001 .

Stability of hemi-bonded vs proton-transferred structures of (H2O)2(+), (H2S)2(+), and (H2Se)2(+) studied with projected Hartree-Fock methods.

G. Scuseria, T. Stein, C. Jiménez-Hoyos, 2014, The journal of physical chemistry. A.

Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional.

Sergey N. Maximoff, G. Scuseria, M. Ernzerhof, 2004, The Journal of chemical physics.

Projected coupled cluster theory: Optimization of cluster amplitudes in the presence of symmetry projection.

G. Scuseria, T. M. Henderson, Jinmo Zhao, 2018, The Journal of chemical physics.

Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory

Gustavo E. Scuseria, Thomas M. Henderson, G. Scuseria, 2017, 1702.08578.

AB initio calculations on met-cars

G. Scuseria, R. Maclagan, 1998 .

Exchange and correlation in open systems of fluctuating electron number

G. Scuseria, J. Perdew, A. Ruzsinszky, 2007, cond-mat/0702283.

Confronting Racism in Chemistry Journals.

Scott J. Miller, Thomas F. Hofmann, Sarah B. Tegen, 2020, ACS applied materials & interfaces.

Role of nonlocal exchange in molecular crystals: The case of two proton‐ordered phases of ice

Carlo Adamo, Frédéric Labat, Claude Pouchan, 2011, J. Comput. Chem..

A simple method to selectively scale down the self-interaction correction.

G. Scuseria, Oleg A. Vydrov, 2006, Journal of Chemical Physics.

Genetic algorithms: A robust scheme for geometry optimizations and global minimum structure problems

Jordi Mestres, Gustavo E. Scuseria, G. Scuseria, 1995, J. Comput. Chem..

Lie algebraic similarity transformed Hamiltonians for lattice model systems

G. Scuseria, T. M. Henderson, C. Jiménez-Hoyos, 2014, 1409.2203.

Achieving linear scaling in exchange-correlation density functional quadratures

Michael J. Frisch, Gustavo E. Scuseria, G. Scuseria, 1996 .

Sign problem in full configuration interaction quantum Monte Carlo: Linear and sublinear representation regimes for the exact wave function

Gustavo E. Scuseria, James S. Spencer, James J. Shepherd, 2014, 1407.4800.

The calculation of electric dipole moments from the polarization propagator. Theory and application

G. Scuseria, F. Jensen, J. Geertsen, 1989 .

Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces

G. Scuseria, J. Tao, R. Car, 2016, 1607.05252.

Analytic stress tensor with the periodic fast multipole method

G. Scuseria, K. Kudin, 2000 .

Extrapolating the correlation energy

G. Scuseria, A. Savin, P. Y. Ayala, 1999 .

The Laplace Transform Perturbative Triples Correction Ansatz

G. Scuseria, P. Constans, 2003 .

Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian

Gustavo E. Scuseria, Jorge Dukelsky, G. Scuseria, 2017, 1703.02123.

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.

G. Scuseria, V. Barone, R. Improta, 2001, Journal of the American Chemical Society.

Comparison of self-consistent field convergence acceleration techniques.

Gustavo E Scuseria, G. Scuseria, Alejandro J Garza, 2012, The Journal of chemical physics.

Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges

Gustavo E. Scuseria, G. Scuseria, K. Kudin, 2007 .

Converging difficult SCF cases with conjugate gradient density matrix search

G. Scuseria, A. D. Daniels, 2000 .

Single wall carbon nanotubes density of states: comparison of experiment and theory

G. Scuseria, K. Kudin, P. Avramov, 2003 .

Pu Electronic Structure and Photoelectron Spectroscopy

G. Scuseria, T. Durakiewicz, J. Mitchell, 2011 .

5f Electronic Structure and Fermiology of Pu Materials

G. Scuseria, Q. Jia, E. Bauer, 2010 .

An ab initio study of VC: a comparison of different levels of theory including density functional methods

G. Scuseria, R. Maclagan, 1996 .

Neutral defects in SrTiO3 studied with screened hybrid density functional theory

G. Scuseria, E. Brothers, M. J. Lucero, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Parametrization of Atomic Energies to Improve Small Basis Set Density Functional Thermochemistry.

Gustavo E. Scuseria, Edward N. Brothers, G. Scuseria, 2006, Journal of chemical theory and computation.

An efficient finite field approach for calculating static electric polarizabilities of periodic systems

G. Scuseria, K. Kudin, 2000 .

A Cycloaddition Model for Fullerene Formation

G. Scuseria, Douglas L. Strout and, 1996 .

Negative curvature and hyperfullerenes

Gustavo E. Scuseria, G. Scuseria, 1992 .

Edge effects in finite elongated graphene nanoribbons

G. Scuseria, O. Hod, J. Peralta, 2007, 0709.3134.

Scratching the surface of buckminsterfullerene: the barriers for Stone-Wales transformation through symmetric and asymmetric transition states.

Gustavo E Scuseria, G. Scuseria, B. Yakobson, 2003, Journal of the American Chemical Society.

C2 fragmentation energy of C60 revisited: theory disagrees with most experiments

Gustavo E. Scuseria, A. Daniel Boese, G. Scuseria, 1998 .

Relative Energies of Silaethylene and Methylsilylene

G. Scuseria, H. Schaefer, M. Gordon, 1988 .

Ring-locking enables selective anhydrosugar synthesis from carbohydrate pyrolysis

G. Scuseria, M. Wong, Jinmo Zhao, 2016 .

Revisiting infinite lattice sums with the periodic fast multipole method.

Gustavo E Scuseria, G. Scuseria, K. Kudin, 2004, The Journal of chemical physics.

Effect of carbon network defects on the electronic structure of semiconductor single-wall carbon nanotubes

G. Scuseria, B. Yakobson, P. Avramov, 2004 .

Why are buckyonions round?

Gustavo E. Scuseria, Kevin R. Bates, G. Scuseria, 1998 .

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.

Thomas M Henderson, Gustavo E Scuseria, G. Scuseria, 2016, The Journal of chemical physics.

Vibrational frequencies and geometries for the open HF trimer

G. Scuseria, H. Schaefer, 1986 .

Resolution of the identity atomic orbital Laplace transformed second order Møller-Plesset theory for nonconducting periodic systems.

Artur F Izmaylov, Gustavo E Scuseria, G. Scuseria, 2008, Physical chemistry chemical physics : PCCP.

Calculation of spectra and spin–spin coupling constants using a coupled–cluster polarization propagator method

G. Scuseria, J. Geertsen, J. Oddershede, 1987 .

Nitrogen quadrupole coupling constants for HCN and H2CN+: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+

G. Scuseria, H. Schaefer, Timothy J. Lee, 1986 .

N-electron Slater determinants from non-unitary canonical transformations of fermion operators

G. Scuseria, R. Rodríguez-Guzmán, C. Jiménez-Hoyos, 2012, 1208.0037.

Mean-field methods such as Hartree – Fock ( HF ) or Hartree – Fock – Bogoliubov

G. Scuseria, R. Rodríguez-Guzmán, C. Jiménez-Hoyos, 2014 .

Mathematical and Numerical Aspects of Quantum Chemistry Problems

G. Scuseria, C. Bris, M. Esteban, 2006 .

The infrared vibrational spectra of the two major C84 isomers

G. Scuseria, H. Bettinger, 2000 .

Improving harmonic vibrational frequencies calculations in density functional theory

Michael J. Frisch, Gustavo E. Scuseria, G. Scuseria, 1997 .

C60 buckminsterfullerene high yields unraveled.

G. Scuseria, R. Curl, Mi -Kyung Lee, 2008, The journal of physical chemistry. A.

Effect of oxygen chemisorption on the energy band gap of a chiral semiconducting single-walled carbon nanotube

G. Scuseria, J. Heyd, V. Barone, 2004 .

Mechanisms of inelastic scattering of low-energy protons by C6H6, C60, C6F12, and C60F48 molecules

G. Scuseria, B. Yakobson, P. Avramov, 2006 .

Importance of spin-orbit effects on the isomerism profile of Au3: an ab initio study.

A. Zaitsevskii, G. Scuseria, E. Rykova, 2007, The Journal of chemical physics.

The slowly-varying noninteracting electron gas in terms of its kinetic energy density

G. Scuseria, M. Ernzerhof, 2000 .

How accurate are molecular mechanics predictions for fullerenes? A benchmark comparison with Hartree-Fock self-consistent field results

Gustavo E. Scuseria, G. Scuseria, Robert L. Murry, 1993 .

All-Electron Hybrid Density Functional Calculations on UFn and UCln (n = 1-6).

Juan E Peralta, Enrique R Batista, Gustavo E Scuseria, 2005, Journal of chemical theory and computation.

Single-Walled Carbon Nanotube±Polymer Composites: Strength and Weakness**

G. Scuseria, A. Chátelain, P. Deniard, 2022 .

Theoretical Studies of Fullerenes

G. Scuseria, 1995 .

Isomers of C20. Dramatic effect of gradient corrections in density functional theory

Gustavo E. Scuseria, Krishnan Raghavachari, Benny G. Johnson, 1993 .

Renormalized Second-order Perturbation Theory for The Electron Correlation Energy: Concept, Implementation, and Benchmarks

Gustavo E. Scuseria, Matthias Scheffler, Patrick Rinke, 2012, 1212.3674.

C240: THE MOST CHEMICALLY INERT FULLERENE?

R. Smalley, G. Scuseria, R. Haddon, 1997 .

Convergence properties of Hartree-Fock SCF molecular calculations

Mario A. Natiello, Gustavo E. Scuseria, G. Scuseria, 1984 .

On calculating a polymer's enthalpy of formation with quantum chemical methods.

G. Scuseria, E. Brothers, A. Izmaylov, 2007, The journal of physical chemistry. B.

Electronic Structure of Sc@C60: An ab Initio Theoretical Study

G. Scuseria, Ting Guo, G. Odom, 1994 .

Tight-binding molecular dynamics simulations of fullerene annealing and fragmentation.

Xu, G. Scuseria, Scuseria, 1994, Physical review letters.

Chain-length-dependent vibrational resonances in alkanethiol self-assembled monolayers observed on plasmonic nanoparticle substrates.

Benjamin G. Janesko, G. Scuseria, N. Halas, 2006, Nano letters.

This paper is published as part of a PCCP Themed Issue on: Explicit-r12 Correlation Methods and Local Correlation Methods

G. Scuseria, J. Noga, S. Ten-no, 2008 .

Update to Our Reader, Reviewer, and Author Communities - April 2020

Sébastien Lecommandoux, Harry A. Atwater, Kenneth M. Merz, 2020, Journal of Chemical Information and Modeling.

Importance of chain-chain interactions on the band gap of trans-polyacetylene as predicted by second-order perturbation theory.

Gustavo E Scuseria, G. Scuseria, R. Pino, 2004, The Journal of chemical physics.

Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories.

G. Scuseria, Alejandro J Garza, C. Jiménez-Hoyos, 2013, The Journal of chemical physics.

Projected Hartree-Fock theory.

G. Scuseria, T. M. Henderson, C. Jiménez-Hoyos, 2012, The Journal of chemical physics.

Exploring spin antisymmetrized geminal power Ansätze for strongly correlated spin systems

G. Scuseria, T. M. Henderson, Zhiyuan Liu, 2023, Physical Review B.

Magnetic Structure of Density Matrices.

G. Scuseria, T. M. Henderson, C. Jiménez-Hoyos, 2017, Journal of chemical theory and computation.

Erratum: “A novel form for the exchange-correlation energy functional” [J. Chem. Phys. 109, 400 (1998)]

T. Voorhis, G. Scuseria, 2008 .

Restoring permutational invariance in the Jordan–Wigner transformation

G. Scuseria, T. M. Henderson, F. Gao, 2023, Molecular Physics.

Robust formulation of Wick's theorem for computing matrix elements between Hartree-Fock-Bogoliubov wavefunctions.

G. Scuseria, Guo P. Chen, 2023, The Journal of chemical physics.

Symmetry-projected cluster mean-field theory applied to spin systems.

G. Scuseria, T. M. Henderson, Athanasios Papastathopoulos-Katsaros, 2023, The Journal of chemical physics.

On the difference between variational and unitary coupled cluster theories.

G. Scuseria, T. Shiozaki, G. Harsha, 2017, The Journal of chemical physics.

Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration.

Ireneusz W. Bulik, G. Scuseria, T. M. Henderson, 2013, The Journal of chemical physics.

Multi-component symmetry-projected approach for molecular ground state correlations.

G. Scuseria, R. Rodríguez-Guzmán, C. Jiménez-Hoyos, 2013, The Journal of chemical physics.

The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach.

D. Sorensen, G. Scuseria, T. M. Henderson, 2008, The Journal of chemical physics.

Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett. 100 , 136406 (2008)]

G. Scuseria, K. Burke, J. Perdew, 2009 .

Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms

Ireneusz W. Bulik, G. Scuseria, G. Chan, 2015, 1505.02290.

Van der Waals coefficients beyond the classical shell model.

G. Scuseria, J. Perdew, A. Ruzsinszky, 2015, The Journal of chemical physics.

Hybrid functionals including random phase approximation correlation and second-order screened exchange.

Benjamin G. Janesko, G. Scuseria, J. Paier, 2010, The Journal of chemical physics.

Hartree-Fock-Bogoliubov theory for number-parity--violating fermionic Hamiltonians

G. Scuseria, T. M. Henderson, Guo P Chen, 2023, 2311.11553.

Publisher’s Note: Range-Separated Brueckner Coupled Cluster Doubles Theory [Phys. Rev. Lett. 112, 133002 (2014)]

G. Scuseria, T. M. Henderson, J. Shepherd, 2014 .

Erratum

G. Scuseria, J. Perdew, A. Ruzsinszky, 2008 .

Meta-generalized gradient approximation: non-empirical construction and performance of a density functional

G. Scuseria, J. Perdew, A. Ruzsinszky, 2007 .

Methylnitrene; theoretical predictions of its molecular structure and comparison with the conventional C-N single bond in methylamine

G. Scuseria, H. Schaefer, Y. Yamaguchi, 1989 .

Linear Combinations of Cluster Mean-Field States Applied to Spin Systems.

G. Scuseria, T. M. Henderson, Athanasios Papastathopoulos-Katsaros, 2024, Journal of chemical theory and computation.

Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects

G. Scuseria, C. Umrigar, R. Hennig, 2006 .

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities.

Benjamin G. Janesko, G. Scuseria, C. Jiménez-Hoyos, 2008, Physical chemistry chemical physics : PCCP.

Evaluation of range-separated hybrid and other density functional approaches on test sets relevant for transition metal-based homogeneous catalysts.

Benjamin G. Janesko, G. Scuseria, C. Jiménez-Hoyos, 2009, The journal of physical chemistry. A.

C240: THE MOST CHEMICALLY INERT FULLERENE?

R. Smalley, G. Scuseria, R. Haddon, 1997 .

Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2.

G. Scuseria, K. Ruedenberg, L. Bytautas, 2015, Journal of Chemical Physics.

The conformational behavior of polyglycine as predicted by a density functional model with periodic boundary conditions

G. Scuseria, V. Barone, R. Improta, 2001 .

Carbon cluster ion drift mobilities. The importance of geometry and vibrational effects

G. Scuseria, Chunhui Xu, L. Book, 1994 .

The role of the reference state in long-range random phase approximation correlation.

Benjamin G. Janesko, G. Scuseria, 2009, The Journal of chemical physics.

An O(N) tight-binding study of carbon clusters up to C8640: the geometrical shape of the giant icosahedral fullerenes

Gustavo E. Scuseria, G. Scuseria, Chunhui Xu, 1996 .

Ultrafast Photoprotective Properties of the Sunscreening Agent Octocrylene References and Links

G. A. Petersson, G. Scuseria, C. Ballaré, 2022 .

Predicting singlet-triplet energy splittings with projected Hartree-Fock methods.

G. Scuseria, C. Jiménez-Hoyos, P. Rivero, 2013, The journal of physical chemistry. A.