Steven R. Gwaltney
Steven R. Gwaltney
Professor of Chemstry, Mississippi State University
Verified email at - Homepage
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Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
ACES II, a program product of the Quantum Theory Project
JF Stanton, J Gauss, JD Watts, M Nooijen, N Oliphant, SA Perera, ...
University of Florida, 1992
Q‐Chem 2.0: a high‐performance ab initio electronic structure program package
J Kong, CA White, AI Krylov, D Sherrill, RD Adamson, TR Furlani, MS Lee, ...
Journal of Computational Chemistry 21 (16), 1532-1548, 2000
Ground-state correlation energies for atomic ions with 3 to 18 electrons
SJ Chakravorty, SR Gwaltney, ER Davidson, FA Parpia, CF p Fischer
Physical Review A 47 (5), 3649, 1993
A thermodynamic analysis of hydrogen production by steam reforming of glycerol
S Adhikari, S Fernando, SR Gwaltney, SDF To, RM Bricka, PH Steele, ...
International Journal of Hydrogen Energy 32 (14), 2875-2880, 2007
Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model
SR Gwaltney, CD Sherrill, M Head-Gordon, AI Krylov
The Journal of Chemical Physics 113 (9), 3548-3560, 2000
A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD (2)
SR Gwaltney, M Head-Gordon
The Journal of chemical physics 115 (5), 2014-2021, 2001
A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian
SR Gwaltney, M Head-Gordon
Chemical Physics Letters 323 (1-2), 21-28, 2000
Coupled‐cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene
JD Watts, SR Gwaltney, RJ Bartlett
The Journal of chemical physics 105 (16), 6979-6988, 1996
ACES II is a program product of the Quantum Theory Project, University of Florida. Integral packages included are VMOL (J. Alml÷f and PR Taylor), VPROPS (P. Taylor)
JF Stanton, J Gauss, JD Watts, M Nooijen, N Oliphant, SA Perera, ...
ABACUS (T. Helgaker, HJ Aa. Jensen, P. J°rgensen, J. Olsen, and PR Taylor), 2005
Simplified methods for equation-of-motion coupled-cluster excited state calculations
SR Gwaltney, M Nooijen, RJ Bartlett
Chemical physics letters 248 (3-4), 189-198, 1996
Coupled-cluster calculations of the electronic excitation spectrum of free base porphin in a polarized basis
SR Gwaltney, RJ Bartlett
The Journal of chemical physics 108 (16), 6790-6798, 1998
Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus− Hush theories with experiments
SR Gwaltney, SV Rosokha, M Head-Gordon, JK Kochi
Journal of the American Chemical Society 125 (11), 3273-3283, 2003
A perturbative correction to the quadratic coupled-cluster doubles method for higher excitations
SR Gwaltney, EFC Byrd, T Van Voorhis, M Head-Gordon
Chemical physics letters 353 (5-6), 359-367, 2002
An application of the equation-of-motion coupled cluster method to the excited states of formaldehyde, acetaldehyde, and acetone
SR Gwaltney, RJ Bartlett
Chemical physics letters 241 (1-2), 26-32, 1995
Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions
GJO Beran, SR Gwaltney, M Head-Gordon
Physical Chemistry Chemical Physics 5 (12), 2488-2493, 2003
Interfacial shear strength of cured vinyl ester resin-graphite nanoplatelet from molecular dynamics simulations
C Jang, TE Lacy, SR Gwaltney, H Toghiani, CU Pittman Jr
Polymer 54 (13), 3282-3289, 2013
Molecular dynamics simulations of vinyl ester resin monomer interactions with a pristine vapor-grown carbon nanofiber and their implications for composite interphase formation
S Nouranian, C Jang, TE Lacy, SR Gwaltney, H Toghiani, CU Pittman Jr
Carbon 49 (10), 3219-3232, 2011
Gradients for the partitioned equation-of-motion coupled-cluster method
SR Gwaltney, RJ Bartlett
The Journal of chemical physics 110 (1), 62-71, 1999
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