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101

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

Giovanni Scalmani, Vincenzo Barone, Konstantin N. Kudin, Christian S. Pomelli, Gustavo E. Scuseria, Michael J. Frisch

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2004

Language:

english

File:

PDF, 361 KB

english, 2004

102

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

Angela D. Rabuck, Gustavo E. Scuseria

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2000

Language:

english

File:

PDF, 109 KB

english, 2000

103

Why are buckyonions round?

Kevin R. Bates, Gustavo E. Scuseria

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1998

Language:

english

File:

PDF, 998 KB

english, 1998

104

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

Gustavo E. Scuseria, Henry F. Schaefer III

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 467 KB

english, 1988

105

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

Gustavo E. Scuseria, Henry F. Schaefer III

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 453 KB

english, 1988

106

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

Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 737 KB

english, 1991

107

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

Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1991

Language:

english

File:

PDF, 402 KB

english, 1991

108

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

Julia E. Rice, Gustavo E. Scuseria, Timothy J. Lee, Peter R. Taylor, Jan Almlöf

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 481 KB

english, 1992

109

Negative curvature and hyperfullerenes

Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 232 KB

english, 1992

110

Achieving linear scaling in exchange-correlation density functional quadratures

R.Eric Stratmann, Gustavo E. Scuseria, Michael J. Frisch

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 971 KB

english, 1996

111

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

Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 305 KB

english, 1996

112

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

Alejandro R. Engelmann, Mario A. Natiello, Gustavo E. Scuseria, Rubén H. Contreras

Journal:

Computer Physics Communications

Year:

1986

Language:

english

File:

PDF, 868 KB

english, 1986

113

Atom pair partitioning of the correlation energy

Philippe Y Ayala, Gustavo E Scuseria

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 107 KB

english, 2000

114

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

Konstantin N Kudin, Gustavo E Scuseria

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 126 KB

english, 1998

115

Predicting proton transfer barriers with density functional methods

Shaumo Sadhukhan, David Muñoz, Carlo Adamo, Gustavo E. Scuseria

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 77 KB

english, 1999

116

The elusive signature of CH5+

Scuseria, Gustavo E.

Journal:

Year:

1993

File:

PDF, 338 KB

1993

117

Chalcogenide Exchange Reaction of [RGa(μ3-Te)]4with Elemental Sulfur and Selenium: A Density Functional Theory Study

Bradley D. Fahlman, Andrew D. Daniels, Gustavo E. Scuseria, Andrew R. Barron

Journal:

Journal of Cluster Science

Year:

2002

Language:

english

File:

PDF, 149 KB

english, 2002

118

Projected Hartree–Fock theory

Jiménez-Hoyos, Carlos A., Henderson, Thomas M., Tsuchimochi, Takashi, Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 662 KB

english, 2012

119

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

Brothers, Edward, Kudin, Konstantin, Scuseria, Gustavo, Bauschlicher, Charles

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 62 KB

english, 2005

120

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

Staroverov, Viktor N., Scuseria, Gustavo E., Tao, Jianmin, Perdew, John P.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 345 KB

english, 2003

121

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

Haunschild, Robin, Odashima, Mariana M., Scuseria, Gustavo E., Perdew, John P., Capelle, K.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 368 KB

english, 2012

122

Accurate Potential Energy Curve for B2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum

Bytautas, Laimutis, Matsunaga, Nikita, Scuseria, Gustavo E., Ruedenberg, Klaus

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.64 MB

english, 2012

123

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

Scuseria, Gustavo E., Henderson, Thomas M., Sorensen, Danny C.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 317 KB

english, 2008

124

Theoretical Study of C90 and C96 Fullerene Isomers

Murry, Robert L., Scuseria, Gustavo E.

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 373 KB

english, 1994

125

Strong correlations via constrained-pairing mean-field theory

Tsuchimochi, Takashi, Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 352 KB

english, 2009

126

Multideterminant Wave Functions in Quantum Monte Carlo

Morales, Miguel A., McMinis, Jeremy, Clark, Bryan K., Kim, Jeongnim, Scuseria, Gustavo E.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 1.18 MB

english, 2012

127

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

Perdew, John, Ruzsinszky, Adrienn, Csonka, Gábor, Vydrov, Oleg, Scuseria, Gustavo, Constantin, Lucian, Zhou, Xiaolan, Burke, Kieron

Journal:

Physical Review Letters

Year:

2008

Language:

english

File:

PDF, 146 KB

english, 2008

128

Comparison of self-consistent field convergence acceleration techniques

Garza, Alejandro J., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 710 KB

english, 2012

129

Thermodynamics of yield in boron nitride nanotubes

Dumitrică, Traian, Bettinger, Holger, Scuseria, Gustavo, Yakobson, Boris

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 743 KB

english, 2003

130

Edge effects in finite elongated graphene nanoribbons

Hod, Oded, Peralta, Juan, Scuseria, Gustavo

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 589 KB

english, 2007

131

Electronic structure of copper phthalocyanine: A comparative density functional theory study

Marom, Noa, Hod, Oded, Scuseria, Gustavo E., Kronik, Leeor

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 811 KB

english, 2008

132

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

Jiménez-Hoyos, Carlos A., Janesko, Benjamin G., Scuseria, Gustavo E.

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 595 KB

english, 2008

133

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

Lucero, Melissa, Aguilera, Irene, Diaconu, Cristian, Palacios, Pablo, Wahnón, Perla, Scuseria, Gustavo

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 1.38 MB

english, 2011

134

Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional

Heyd, Jochen, Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 309 KB

english, 2004

135

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

Daniels, Andrew D., Millam, John M., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 360 KB

english, 1997

136

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

Janesko, Benjamin G., Scuseria, Gustavo E.

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 266 KB

english, 2009

137

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

Janesko, Benjamin G., Scuseria, Gustavo E.

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.37 MB

english, 2009

138

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

Melo, Juan I., Ruiz de Azúa, Martín C., Peralta, Juan E., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 342 KB

english, 2005

139

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

Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

1991

Language:

english

File:

PDF, 840 KB

english, 1991

140

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

Stratmann, R. Eric, Scuseria, Gustavo E., Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 372 KB

english, 1998

141

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

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

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 328 KB

english, 1999

142

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

Schlegel, H. Bernhard, Millam, John M., Iyengar, Srinivasan S., Voth, Gregory A., Daniels, Andrew D., Scuseria, Gustavo E., Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 345 KB

english, 2001

143

Tight-binding molecular dynamics simulations of fullerene annealing and fragmentation

Xu, Chunhui, Scuseria, Gustavo E.

Journal:

Physical Review Letters

Year:

1994

Language:

english

File:

PDF, 231 KB

english, 1994

144

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

Kudin, Konstantin N., Scuseria, Gustavo E.

Journal:

ESAIM Mathematical Modelling and Numerical Analysis

Year:

2007

Language:

english

File:

PDF, 243 KB

english, 2007

145

-electron Slater determinants from nonunitary canonical transformations of fermion operators

Jiménez-Hoyos, Carlos A., Rodríguez-Guzmán, R., Scuseria, Gustavo E.

Journal:

Physical Review A

Year:

2012

Language:

english

File:

PDF, 376 KB

english, 2012

146

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

Iyengar, Srinivasan S., Schlegel, H. Bernhard, Millam, John M., A. Voth, Gregory, Scuseria, Gustavo E., Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 360 KB

english, 2001

147

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

Schlegel, H. Bernhard, Iyengar, Srinivasan S., Li, Xiaosong, Millam, John M., Voth, Gregory A., Scuseria, Gustavo E., Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 767 KB

english, 2002

148

Assessment of long-range corrected functionals performance for n→π[sup

Jacquemin, Denis, Perpète, Eric A., Vydrov, Oleg A., Scuseria, Gustavo E., Adamo, Carlo

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 333 KB

english, 2007

149

Assessment of a long-range corrected hybrid functional

Vydrov, Oleg A., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 346 KB

english, 2006

150

Exploring Copper Oxide Cores Using the Projected Hartree–Fock Method

Samanta, Kousik, Jiménez-Hoyos, Carlos A., Scuseria, Gustavo E.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 650 KB

english, 2012