Journal of Chemical Theory and Computation

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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
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
Journal of Chemical Theory and Computation - Tập 11 Số 8 - Trang 3696-3713 - 2015
James Maier, Carmenza Martinez, Koushik Kasavajhala, Lauren Wickstrom, Kevin Hauser, Carlos Simmerling
Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles
Journal of Chemical Theory and Computation - Tập 8 Số 9 - Trang 3257-3273 - 2012
Robert B. Best, Xiao Zhu, Jihyun Shim, Pedro E. M. Lopes, Jeetain Mittal, Michael Feig, Alexander D. MacKerell
Compressive and Tensile Deformations Alter ATP Hydrolysis and Phosphate Release Rates in Actin Filaments
Journal of Chemical Theory and Computation - Tập 17 Số 3 - Trang 1900-1913 - 2021
Sriramvignesh Mani, Harshwardhan H. Katkar, Gregory A. Voth
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
PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions
Journal of Chemical Theory and Computation - Tập 7 Số 2 - Trang 525-537 - 2011
Mats H. M. Olsson, Chresten R. Søndergaard, Michał Rostkowski, Jan H. Jensen
Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of pKa Values
Journal of Chemical Theory and Computation - Tập 7 Số 7 - Trang 2284-2295 - 2011
Chresten R. Søndergaard, Mats H. M. Olsson, Michał Rostkowski, Jan H. Jensen
OpenMolcas: From Source Code to Insight
Journal of Chemical Theory and Computation - Tập 15 Số 11 - Trang 5925-5964 - 2019
Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autschbach, Jie J. Bao, Sergey I. Bokarev, Nikolay A. Bogdanov, Rebecca K. Carlson, Liviu F. Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G. Delcey, Sijia S. Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron, Angelo Giussani, Leticia González, Gilbert Grell, Meiyuan Guo, Chad E. Hoyer, Marcus Johansson, Sebastian Keller, Stefan Knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per‐Åke Malmqvist, Philipp Marquetand, Stefanie A. Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristine Pierloot, Felix Plasser, Markus Reiher, Andrew M. Sand, Igor Schapiro, Prachi Sharma, Christopher J. Stein, Lasse Kragh Sørensen, Donald G. Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Tomasz A. Wesołowski, Per‐Olof Widmark, Sebastian Wouters, Alexander Zech, J. Patrick Zobel, Roland Lindh
GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations
Journal of Chemical Theory and Computation - Tập 8 Số 9 - Trang 3072-3081 - 2012
Julio D. C. Maia, Gabriel A. Urquiza‐Carvalho, Carlos Peixoto Mangueira, Sidney R. Santana, Lucídio A. F. Cabral, Gerd B. Rocha
Tổng số: 113   
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