| 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 | 3167 | 2015 |
| 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 | 2998 | 2006 |
| 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 | 933* | 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 | 692 | 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 | 613 | 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 | 413 | 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 | 193 | 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 | 186 | 2001 |
| 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 | 164 | 1996 |
| 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 | 160 | 2000 |
| 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 | 145 | 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 | 113 | 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 | 108 | 2003 |
| ACES II is a program product of the Quantum Theory Project, University of Florida. Integral packages included are VMOL (J. Almlöf 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. Jørgensen, J. Olsen and PR Taylor), 2005 | 106* | 2005 |
| 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 | 95 | 2002 |
| Phys. Chem. Chem. Phys. Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Phys. Chem. Chem. Phys 8, 3172, 2006 | 89 | 2006 |
| 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 | 87 | 1995 |
| 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 | 73 | 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 | 71 | 2011 |
| 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 | 71 | 2003 |
