Journal of Chemical Theory and Computation

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Deterministic/Fragmented-Stochastic Exchange for Large-Scale Hybrid DFT Calculations
Journal of Chemical Theory and Computation - Tập 19 Số 24 - Trang 9239-9247 - 2023
Nadine C. Bradbury, Tucker Allen, Minh Nguyen, Daniel Neuhauser
Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2+ and Fe3+ Sites in MOFs
Journal of Chemical Theory and Computation - Tập 11 Số 1 - Trang 230-238 - 2015
Lukáš Grajciar, Petr Nachtigall, Ota Bludský, Miroslav Rubeš
Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules
Journal of Chemical Theory and Computation - Tập 12 Số 12 - Trang 6201-6212 - 2016
Hahnbeom Park, Philip Bradley, Per Greisen, Yuan Liu, Vikram Khipple Mulligan, David E. Kim, David Baker, Frank DiMaio
Structural Determinants of Transmembrane β-Barrels
Journal of Chemical Theory and Computation - Tập 1 Số 4 - Trang 716-722 - 2005
Themis Lazaridis
Dry Martini, a Coarse-Grained Force Field for Lipid Membrane Simulations with Implicit Solvent
Journal of Chemical Theory and Computation - Tập 11 Số 1 - Trang 260-275 - 2015
Clément Arnarez, Jaakko J. Uusitalo, Marcelo F. Masman, Helgi I. Ingólfsson, Djurre H. de Jong, Manuel N. Melo, Xavier Périole, Alex H. de Vries, ‪Siewert J. Marrink
Excited State Geometries and Vertical Emission Energies of Solvated Dyes for DSSC: A PCM/TD-DFT Benchmark Study
Journal of Chemical Theory and Computation - Tập 10 Số 9 - Trang 3925-3933 - 2014
Caterina Bernini, Lorenzo Zani, Massimo Calamante, Gianna Reginato, Alessandro Mordini, Maurizio Taddei, Riccardo Basosi, Adalgisa Sinicropi
Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties
Journal of Chemical Theory and Computation - Tập 3 Số 2 - Trang 407-433 - 2007
Kevin E. Riley, Bryan T. Op’t Holt, Kenneth M. Merz
Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
Journal of Chemical Theory and Computation - Tập 7 Số 11 - Trang 3567-3577 - 2011
Stephan N. Steinmann, Clémence Corminbœuf
Adsorption of Benzene on Copper, Silver, and Gold Surfaces
Journal of Chemical Theory and Computation - Tập 2 Số 4 - Trang 1093-1105 - 2006
Ante Bilić, Jeffrey R. Reimers, Noel S. Hush, R. C. Hoft, Michael J. Ford
Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene
Journal of Chemical Theory and Computation - Tập 15 Số 4 - Trang 2359-2374 - 2019
Adeayo O. Ajala, Vamsee K. Voora, Narbe Mardirossian, Filipp Furche, Francesco Paesani
Tổng số: 120   
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