Journal of Chemical Theory and Computation This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.

[ASAP] Integrated Covalent Drug Design Workflow Using Site Identification by Ligand Competitive Saturation
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00232 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 28, 2023 Category: Chemistry Authors: Wenbo Yu, David J. Weber, and Alexander D. MacKerell, Jr. Source Type: research

[ASAP] Correction to “Subsystem-Based GW/Bethe–Salpeter Equation”
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00172 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 27, 2023 Category: Chemistry Authors: Johannes To ̈lle, Thorsten Deilmann, Michael Rohlfing, and Johannes Neugebauer Source Type: research

[ASAP] Spin Currents Induced in Open-Shell Molecules by Static and Uniform Magnetic and Electric Fields in the Presence of a Spin –Orbit Coupling Interaction and Conservation Law
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00017 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 27, 2023 Category: Chemistry Authors: Francesco Ferdinando Summa Source Type: research

[ASAP] How Accurately Can DFT Describe Non-valence Anions?
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00099 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 27, 2023 Category: Chemistry Authors: Guillaume Thiam and Franck Rabilloud Source Type: research

[ASAP] Accurate Boundary Integral Formulations for the Calculation of Electrostatic Forces with an Implicit-Solvent Model
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00021 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 27, 2023 Category: Chemistry Authors: Ian Addison-Smith, Horacio V. Guzman, and Christopher D. Cooper Source Type: research

[ASAP] Complete Active Space Methods for NISQ Devices: The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00123 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 27, 2023 Category: Chemistry Authors: Juan Angel de Gracia Trivin ̃o, Mickael G. Delcey, and Göran Wendin Source Type: research

[ASAP] Analogy between Boltzmann Machines and Feynman Path Integrals
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00187 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 26, 2023 Category: Chemistry Authors: Srinivasan S. Iyengar and Sabre Kais Source Type: research

[ASAP] Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01145 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 26, 2023 Category: Chemistry Authors: Yuejiang Yu, Chun Cai, Jiayue Wang, Zonghua Bo, Zhengdan Zhu, and Hang Zheng Source Type: research

[ASAP] General Charge Transfer Dipole Model for AMOEBA-Like Force Fields
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01084 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 26, 2023 Category: Chemistry Authors: Wei Wang, Dengjie Yan, Yao Cai, Dingguo Xu, Jianyi Ma, and Qiantao Wang Source Type: research

[ASAP] Visualizing the Residue Interaction Landscape of Proteins by Temporal Network Embedding
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01228 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 26, 2023 Category: Chemistry Authors: Leon Franke and Christine Peter Source Type: research

[ASAP] Correction to “Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions”
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00272 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 25, 2023 Category: Chemistry Authors: Wenqi Chen, Pengchao Zhang, Donald G. Truhlar, Jingjing Zheng, and Xuefei Xu Source Type: research

[ASAP] Particle Smoother to Assimilate Asynchronous Movie Data of High-Speed AFM with MD Simulations
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01268 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 25, 2023 Category: Chemistry Authors: Suguru Kato, Shoji Takada, and Sotaro Fuchigami Source Type: research

[ASAP] Site-Averaged < italic toggle="yes" > Ab Initio < /italic > Kinetics: Importance Learning for Multistep Reactions on Amorphous Supports
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00160 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 24, 2023 Category: Chemistry Authors: Armin Shayesteh Zadeh, Salman A. Khan, Craig Vandervelden, and Baron Peters Source Type: research

[ASAP] Probing Accuracy-Speedup Tradeoff in Machine Learning Surrogates for Molecular Dynamics Simulations
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01282 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 24, 2023 Category: Chemistry Authors: Fanbo Sun, JCS Kadupitiya, and Vikram Jadhao Source Type: research

[ASAP] Sensitivity Analysis for ReaxFF Reparametrization Using the Hilbert –Schmidt Independence Criterion
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01320 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - April 24, 2023 Category: Chemistry Authors: Michael Freitas Gustavo, Matti Hellstro ̈m, and Toon Verstraelen Source Type: research