| 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 |
0.539 |
|
| 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 |
0.477 |
|
| 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 |
0.532 |
|
| 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. |
0.688 |
|
| 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 |
0.662 |
|
| 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 |
0.539 |
|
| 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 |
0.539 |
|
| 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 |
0.717 |
|
| 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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