Year |
Citation |
Score |
2023 |
Zahariev F, Xu P, Westheimer BM, Webb S, Galvez Vallejo J, Tiwari A, Sundriyal V, Sosonkina M, Shen J, Schoendorff G, Schlinsog M, Sattasathuchana T, Ruedenberg K, Roskop LB, Rendell AP, et al. The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures. Journal of Chemical Theory and Computation. 19: 7031-7055. PMID 37793073 DOI: 10.1021/acs.jctc.3c00379 |
0.608 |
|
2023 |
Molani F, Webb S, Cho AE. Combining QM/MM Calculations with Classical Mining Minima to Predict Protein-Ligand Binding Free Energy. Journal of Chemical Information and Modeling. 63: 2728-2734. PMID 37079618 DOI: 10.1021/acs.jcim.2c01637 |
0.317 |
|
2023 |
Molani F, Webb S, Cho AE. Combining QM/MM Calculations with Classical Mining Minima to Predict Protein-Ligand Binding Free Energy. Journal of Chemical Information and Modeling. 63: 2728-2734. PMID 37079618 DOI: 10.1021/acs.jcim.2c01637 |
0.317 |
|
2022 |
Schröder GC, O'Dell WB, Webb SP, Agarwal PK, Meilleur F. Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase. Chemical Science. 13: 13303-13320. PMID 36507176 DOI: 10.1039/d2sc05031e |
0.557 |
|
2021 |
Xu P, Sattasathuchana T, Guidez E, Webb SP, Montgomery K, Yasini H, Pedreira IFM, Gordon MS. Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm. The Journal of Chemical Physics. 154: 104122. PMID 33722015 DOI: 10.1063/5.0040759 |
0.573 |
|
2010 |
Chen W, Gilson MK, Webb SP, Potter MJ. Modeling Protein-Ligand Binding by Mining Minima. Journal of Chemical Theory and Computation. 6: 3540-3557. PMID 22639555 DOI: 10.1021/Ct100245N |
0.433 |
|
2010 |
Arora P, Slipchenko LV, Webb SP, DeFusco A, Gordon MS. Solvent-induced frequency shifts: configuration interaction singles combined with the effective fragment potential method. The Journal of Physical Chemistry. A. 114: 6742-50. PMID 20527868 DOI: 10.1021/Jp101780R |
0.756 |
|
2006 |
Webb SP. Ab initio electronic structure theory as an aid to understanding excited state hydrogen transfer in moderate to large systems Theoretical Chemistry Accounts. 116: 355–372. DOI: 10.1007/S00214-005-0011-2 |
0.503 |
|
2005 |
Krishnamoorthy G, Webb SP, Nguyen T, Chowdhury PK, Halder M, Wills NJ, Carpenter S, Kraus GA, Gordon MS, Petrich JW. Synthesis of hydroxy and methoxy perylene quinones, their spectroscopic and computational characterization, and their antiviral activity. Photochemistry and Photobiology. 81: 924-33. PMID 15884972 DOI: 10.1562/2004-11-23-Ra-378R1.1 |
0.556 |
|
2004 |
Li H, Webb SP, Ivanic J, Jensen JH. Determinants of the relative reduction potentials of type-1 copper sites in proteins. Journal of the American Chemical Society. 126: 8010-9. PMID 15212551 DOI: 10.1021/Ja049345Y |
0.561 |
|
2004 |
Merrill GN, Webb SP. The application of the effective fragment potential method to molecular anion solvation: A study of ten oxyanion-water clusters, A-(H2O)1-4 Journal of Physical Chemistry A. 108: 833-839. DOI: 10.1021/jp030970j |
0.448 |
|
2004 |
Pak MV, Swalina C, Webb SP, Hammes-Schiffer S. Application of the nuclear–electronic orbital method to hydrogen transfer systems: multiple centers and multiconfigurational wavefunctions Chemical Physics. 304: 227–236. DOI: 10.1016/j.chemphys.2004.06.009 |
0.423 |
|
2004 |
Pak MV, Swalina C, Webb SP, Hammes-Schiffer S. Application of the nuclear-electronic orbital method to hydrogen transfer systems: Multiple centers and multiconfigurational wavefunctions Chemical Physics. 304: 227-236. DOI: 10.1016/J.Chemphys.2004.06.009 |
0.773 |
|
2003 |
Merrill GN, Webb SP. Anion-water clusters A-(H2O)1-6, A = OH, F, SH, Cl, and Br. An effective fragment potential test case Journal of Physical Chemistry A. 107: 7852-7860. DOI: 10.1021/jp030073f |
0.422 |
|
2003 |
Merrill GN, Webb SP, Bivin DB. Formation of Alkali Metal/Alkaline Earth Cation Water Clusters, M(H2O)1-6, M ) Li+, Na+, K+, Mg2+, and Ca2+: An Effective Fragment Potential (EFP) Case Study Journal of Physical Chemistry A. 107: 386-396. DOI: 10.1021/Jp0220128 |
0.407 |
|
2003 |
Aikens CM, Webb SP, Bell RL, Fletcher GD, Schmidt MW, Gordon MS. A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions Theoretical Chemistry Accounts. 110: 233-253. DOI: 10.1007/S00214-003-0453-3 |
0.668 |
|
2002 |
Webb SP, Iordanov T, Hammes-Schiffer S. Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations The Journal of Chemical Physics. 117: 4106. DOI: 10.1063/1.1494980 |
0.438 |
|
2002 |
Webb SP, Iordanov T, Hammes-Schiffer S. Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations Journal of Chemical Physics. 117: 4106-4118. DOI: 10.1063/1.1494980 |
0.792 |
|
2001 |
Billeter SR, Webb SP, Agarwal PK, Iordanov T, Hammes-Schiffer S. Hydride transfer in liver alcohol dehydrogenase: quantum dynamics, kinetic isotope effects, and role of enzyme motion. Journal of the American Chemical Society. 123: 11262-72. PMID 11697969 DOI: 10.1021/Ja011384B |
0.762 |
|
2001 |
Billeter SR, Webb SP, Iordanov T, Agarwal PK, Hammes-Schiffer S. Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes Journal of Chemical Physics. 114: 6925-6936. DOI: 10.1063/1.1356441 |
0.777 |
|
2001 |
Billeter SR, Webb SP, Iordanov T, Agarwal PK, Hammes-Schiffer S. Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes Journal of Chemical Physics. 114: 6925. DOI: 10.1063/1.1356441 |
0.457 |
|
2001 |
Iordanov T, Billeter SR, Webb SP, Hammes-Schiffer S. Partial multidimensional grid generation method for efficient calculation of nuclear wavefunctions Chemical Physics Letters. 338: 389-397. DOI: 10.1016/S0009-2614(01)00298-6 |
0.773 |
|
2000 |
Webb SP, Hammes-Schiffer S. Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions Journal of Chemical Physics. 113: 5214-5227. DOI: 10.1063/1.1289528 |
0.67 |
|
2000 |
Webb SP, Hammes-Schiffer S. Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions Journal of Chemical Physics. 113: 5214. DOI: 10.1063/1.1289528 |
0.395 |
|
2000 |
Webb SP, Agarwal PK, Hammes-Schiffer S. Combining electronic structure methods with the calculation of hydrogen vibrational wavefunctions: Application to hydride transfer in liver alcohol dehydrogenase Journal of Physical Chemistry B. 104: 8884-8894. DOI: 10.1021/Jp001635N |
0.739 |
|
2000 |
Agarwal PK, Webb SP, Hammes-Schiffer S. Computational studies of the mechanism for proton and hydride transfer in liver alcohol dehydrogenase Journal of the American Chemical Society. 122: 4803-4812. DOI: 10.1021/Ja994456W |
0.659 |
|
1999 |
Webb SP, Gordon MS. Solvation of the Menshutkin Reaction: A Rigorous Test of the Effective Fragment Method Journal of Physical Chemistry A. 103: 1265-1273. DOI: 10.1021/Jp983781N |
0.593 |
|
1999 |
Webb SP, Gordon MS. Intermolecular Self-Interactions of the Titanium Tetrahalides TiX4 (X = F, Cl, Br) Journal of the American Chemical Society. 121: 2552-2560. DOI: 10.1021/Ja983339I |
0.602 |
|
1998 |
Webb SP, Gordon MS. The effect of spin-orbit coupling on the magnetic properties of H 2 Ti(μ–H) 2 TiH 2 The Journal of Chemical Physics. 109: 919-927. DOI: 10.1063/1.476633 |
0.593 |
|
1998 |
Webb SP, Gordon MS. Molecular Electronic Structure and Energetics of the Isomers of Ti2H6 . 120: 3846-3857. DOI: 10.1021/Ja973195S |
0.662 |
|
1997 |
Krauss M, Webb SP. Solvation and the excited states of formamide The Journal of Chemical Physics. 107: 5771. DOI: 10.1063/1.474336 |
0.47 |
|
1996 |
Day PN, Jensen JH, Gordon MS, Webb SP, Stevens WJ, Krauss M, Garmer D, Basch H, Cohen D. An effective fragment method for modeling solvent effects in quantum mechanical calculations The Journal of Chemical Physics. 105: 1968–1986. DOI: 10.1063/1.472045 |
0.684 |
|
1995 |
Webb SP, Gordon MS. The Dimerization of TiH4 Journal of the American Chemical Society. 117: 7195-7201. DOI: 10.1021/Ja00132A020 |
0.598 |
|
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