Steven R. Gwaltney - Publications

Affiliations: 
Chemistry Mississippi State University, Starkville, MS, United States 
Area:
Physical Chemistry
Website:
https://www.chemistry.msstate.edu/people/faculty/steven-gwaltney/

37 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Bowleg JL, Mikek CG, Gwaltney SR. Computed interactions of berenil with restricted foldamers of c-MYC DNA G-quadruplexes. Journal of Biomolecular Structure & Dynamics. 1-8. PMID 37286380 DOI: 10.1080/07391102.2023.2217913  0.705
2019 Jinasena D, Bowleg J, Simmons R, Zhang Y, Gwaltney SR, Fitzkee NC. Using Histone H1 Derived Peptides to Investigate Binding Affinity and Inter-Domain Dynamics in Human Pin1 Biophysical Journal. 116: 463a. DOI: 10.1016/J.Bpj.2018.11.2500  0.694
2018 Dickel D, Gwaltney SR, Mun S, Baskes MI, Horstemeyer MF. A Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur. The Journal of Physical Chemistry. A. PMID 30398872 DOI: 10.1021/Acs.Jpca.8B07410  0.327
2017 Mun S, Bowman AL, Nouranian S, Gwaltney SR, Baskes MI, Horstemeyer MF. An Interatomic Potential for Hydrocarbons Based on the Modified Embedded-Atom Method with Bond Order (MEAM-BO). The Journal of Physical Chemistry. A. PMID 28121152 DOI: 10.1021/Acs.Jpca.6B11343  0.323
2015 Chambers JE, Chambers HW, Meek EC, Funck KE, Bhavaraju MH, Gwaltney SR, Pringle RB. Novel nucleophiles enhance the human serum paraoxonase 1 (PON1)-mediated detoxication of organophosphates. Toxicological Sciences : An Official Journal of the Society of Toxicology. 143: 46-53. PMID 25304213 DOI: 10.1093/Toxsci/Kfu205  0.728
2015 Nouranian S, Gwaltney SR, Baskes MI, Tschopp MA, Horstemeyer MF. Simulations of tensile bond rupture in single alkane molecules using reactive interatomic potentials Chemical Physics Letters. 635: 278-284. DOI: 10.1016/J.Cplett.2015.06.071  0.333
2014 Hossain D, Pittman CU, Gwaltney SR. Structures and Stabilities of the Metal Doped Gold Nano-Clusters: M@Au10 (M = W, Mo, Ru, Co). Journal of Inorganic and Organometallic Polymers and Materials. 24: 241-249. PMID 24611036 DOI: 10.1007/S10904-013-9995-6  0.356
2014 Nouranian S, Tschopp MA, Gwaltney SR, Baskes MI, Horstemeyer MF. An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method. Physical Chemistry Chemical Physics : Pccp. 16: 6233-49. PMID 24566869 DOI: 10.1039/C4Cp00027G  0.344
2013 Bhavaraju M, Gwaltney SR. A theoretical analysis of substituted aromatic compounds International Journal of Quantum Chemistry. 113: 1171-1179. DOI: 10.1002/Qua.24231  0.758
2012 Yu X, Sigler SC, Hossain D, Wierdl M, Gwaltney SR, Potter PM, Wadkins RM. Global and local molecular dynamics of a bacterial carboxylesterase provide insight into its catalytic mechanism. Journal of Molecular Modeling. 18: 2869-83. PMID 22127613 DOI: 10.1007/S00894-011-1308-9  0.303
2009 Hossain D, Gwaltney SR, Pittman CU, Saebo S. Insertion of transition metal atoms and ions into the nanoscale dodecahedral silsesquioxane (T12-POSS) cage: Structures, stabilities and electronic properties Chemical Physics Letters. 467: 348-353. DOI: 10.1016/J.Cplett.2008.11.042  0.31
2008 Hossain D, Pittman CU, Gwaltney SR. Structures and stabilities of copper encapsulated within silicon nano-clusters: Cu@Sin (n = 9-15) Chemical Physics Letters. 451: 93-97. DOI: 10.1016/J.Cplett.2007.11.067  0.319
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Gwaltney SR, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  0.596
2006 Beran GJ, Head-Gordon M, Gwaltney SR. Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlations. The Journal of Chemical Physics. 124: 114107. PMID 16555874 DOI: 10.1063/1.2176603  0.774
2006 Thanthiriwatte KS, Gwaltney SR. Excitation spectra of dibenzoborole containing pi-electron systems: controlling the electronic spectra by changing the p(pi)-pi* conjugation. The Journal of Physical Chemistry. A. 110: 2434-9. PMID 16480302 DOI: 10.1021/Jp0545492  0.742
2003 Gwaltney SR, Rosokha SV, Head-Gordon M, Kochi JK. Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments. Journal of the American Chemical Society. 125: 3273-83. PMID 12630883 DOI: 10.1021/Ja021152S  0.54
2003 Beran GJO, Gwaltney SR, Head-Gordon M. Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions Physical Chemistry Chemical Physics. 5: 2488-2493. DOI: 10.1039/B304542K  0.655
2002 Beran GJO, Gwaltney SR, Head-Gordon M. Can coupled cluster singles and doubles be approximated by a valence active space model? Journal of Chemical Physics. 117: 3040-3048. DOI: 10.1063/1.1493181  0.673
2002 Gwaltney SR, Byrd EFC, Van Voorhis T, Head-Gordon M. A perturbative correction to the quadratic coupled-cluster doubles method for higher excitations Chemical Physics Letters. 353: 359-367. DOI: 10.1016/S0009-2614(02)00020-9  0.535
2002 Head-Gordon M, Van Voorhis T, Gwaltney SR, Byrd EFC. Coupled cluster methods for bond-breaking Acs Symposium Series. 828: 93-108.  0.467
2001 Gwaltney SR, Head-Gordon M. A second-order perturbative correction to the coupled-cluster singles and double method: CCSD(2) Journal of Chemical Physics. 115: 2014-2021. DOI: 10.1063/1.1383589  0.549
2001 Gwaltney SR, Head-Gordon M. Calculating the equilibrium structure of the BNB molecule: Real vs. artifactual symmetry breaking Physical Chemistry Chemical Physics. 3: 4495-4500. DOI: 10.1039/B105510K  0.478
2000 Gwaltney SR, Sherrill CD, Head-Gordon M, Krylov AI. Second-order perturbation corrections to singles and doubles coupled-cluster methods: general theory and application to the valence optimized doubles model Journal of Chemical Physics. 113: 3548-3560. DOI: 10.1063/1.1286597  0.716
2000 Gwaltney SR, Head-Gordon M. A second-order correction to singles and doubles coupled-cluster methods based on a perturbative expansion of a similarity-transformed Hamiltonian Chemical Physics Letters. 323: 21-28. DOI: 10.1016/S0009-2614(00)00423-1  0.533
2000 Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, et al. Q-Chem 2.0: a high-performance ab initio electronic structure program package Journal of Computational Chemistry. 21: 1532-1548. DOI: 10.1002/1096-987X(200012)21:16<1532::Aid-Jcc10>3.0.Co;2-W  0.778
2000 Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, et al. Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package Journal of Computational Chemistry. 21: 1532-1548.  0.689
1999 Gwaltney SR, Bartlett RJ, Nooijen M. Gradients for the similarity transformed equation-of-motion coupled-cluster method Journal of Chemical Physics. 111: 58-64. DOI: 10.1063/1.479361  0.664
1999 Gwaltney SR, Bartlett RJ. Gradients for the partitioned equation-of-motion coupled-cluster method Journal of Chemical Physics. 110: 62-71. DOI: 10.1063/1.478085  0.54
1998 Gwaltney SR, Bartlett RJ. Coupled-cluster calculations of the electronic excitation spectrum of free base porphin in a polarized basis Journal of Chemical Physics. 108: 6790-6798. DOI: 10.1063/1.476094  0.54
1997 Sadeghi RR, Gwaltney SR, Krause JL, Skodje RT, Weber PM. Structure and dynamics of the S3 state of CS2 Journal of Chemical Physics. 107: 6570-6576. DOI: 10.1063/1.474899  0.389
1996 Watts JD, Gwaltney SR, Bartlett RJ. Coupled-cluster calculations of the excitation energies of ethylene, butadiene, and cyclopentadiene Journal of Chemical Physics. 105: 6979-6988. DOI: 10.1063/1.471988  0.54
1996 Gwaltney SR, Nooijen M, Bartlett RJ. Simplified methods for equation-of-motion coupled-cluster excited state calculations Chemical Physics Letters. 248: 189-198. DOI: 10.1016/0009-2614(95)01329-6  0.718
1995 Gwaltney SR, Bartlett RJ. An application of the equation-of-motion coupled cluster method to the excited states of formaldehyde, acetaldehyde, and acetone Chemical Physics Letters. 241: 26-32. DOI: 10.1016/0009-2614(95)00608-7  0.534
1994 Song X, Davidson ER, Gwaltney SR, Reilly JP. High‐resolution zero kinetic energy photoelectron spectra of para‐n‐propylaniline Journal of Chemical Physics. 100: 5411-5421. DOI: 10.1063/1.467158  0.494
1994 Song X, Davidson ER, Gwaltney SR, Reilly JP. High-resolution zero kinetic energy photoelectron spectra of para-n-propylaniline The Journal of Chemical Physics. 100: 5411-5421.  0.406
1993 Chakravorty SJ, Gwaltney SR, Davidson ER, Parpia FA, p Fischer CF. Ground-state correlation energies for atomic ions with 3 to 18 electrons. Physical Review. A. 47: 3649-3670. PMID 9909371 DOI: 10.1103/Physreva.47.3649  0.531
1993 Gwaltney SR, Bartlett RJ. Comment on: The relation between intensity and dipole moment for bending modes in linear molecules The Journal of Chemical Physics. 99: 3151-3152. DOI: 10.1063/1.465174  0.483
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