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] QM/Classical Modeling of Surface Enhanced Raman Scattering Based on Atomistic Electromagnetic Models
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00177 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 6, 2023 Category: Chemistry Authors: Piero Lafiosca, Luca Nicoli, Luca Bonatti, Tommaso Giovannini, Stefano Corni, and Chiara Cappelli Source Type: research

[ASAP] Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00247 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 6, 2023 Category: Chemistry Authors: Abhishek Mitra, Matthew R. Hermes, and Laura Gagliardi Source Type: research

[ASAP] Fitting Force Field Parameters to NMR Relaxation Data
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00174 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 5, 2023 Category: Chemistry Authors: Felix Ku ̈mmerer, Simone Orioli, and Kresten Lindorff-Larsen Source Type: research

[ASAP] Transport Parameters for Combustion Species Based on cAMOEBA Polarizable Force Field
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01234 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 5, 2023 Category: Chemistry Authors: Xiaomin Lin, Wei Wang, Bing He, Jun Li, Qiantao Wang, and Jianyi Ma Source Type: research

[ASAP] Theory and Simulation of Multiphase Coexistence in Biomolecular Mixtures
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00198 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 5, 2023 Category: Chemistry Authors: William M. Jacobs Source Type: research

[ASAP] Enzyme Stability-Activity Trade-Off: New Insights from Protein Stability Weaknesses and Evolutionary Conservation
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00036 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 5, 2023 Category: Chemistry Authors: Qingzhen Hou, Marianne Rooman, and Fabrizio Pucci Source Type: research

[ASAP] Computing Surface Reaction Rates by Adaptive Multilevel Splitting Combined with Machine Learning and < italic toggle="yes" > Ab Initio < /italic > Molecular Dynamics
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00280 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 5, 2023 Category: Chemistry Authors: Thomas Pigeon, Gabriel Stoltz, Manuel Corral-Valero, Ani Anciaux-Sedrakian, Maxime Moreaud, Tony Lelie ̀vre, and Pascal Raybaud Source Type: research

[ASAP] pyCHARMM: Embedding CHARMM Functionality in a Python Framework
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00364 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 2, 2023 Category: Chemistry Authors: Joshua Buckner, Xiaorong Liu, Arghya Chakravorty, Yujin Wu, Luis F. Cervantes, Thanh T. Lai, and Charles L. Brooks III Source Type: research

[ASAP] Predicting Magnetic Coupling and Spin-Polarization Energy in Triangulene Analogues
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00175 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 1, 2023 Category: Chemistry Authors: Hongde Yu, Jianwei Sun, and Thomas Heine Source Type: research

[ASAP] Computation of CCSD(T)-Quality NMR Chemical Shifts via Δ‑Machine Learning from DFT
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00165 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 1, 2023 Category: Chemistry Authors: Julius B. Kleine Bu ̈ning and Stefan Grimme Source Type: research

[ASAP] Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00343 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - May 31, 2023 Category: Chemistry Authors: Vincenzo Barone, Jacopo Lupi, Zoi Salta, and Nicola Tasinato Source Type: research

[ASAP] Unwrapping NPT Simulations to Calculate Diffusion Coefficients
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00308 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - May 31, 2023 Category: Chemistry Authors: Jakob To ́mas Bullerjahn, Sören von Bülow, Maziar Heidari, Jérôme Hénin, and Gerhard Hummer Source Type: research

[ASAP] Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00128 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - May 31, 2023 Category: Chemistry Authors: Sergei Izvekov and Betsy M. Rice Source Type: research

[ASAP] Interfacing q ‑AQUA with a Polarizable Force Field: The Best of Both Worlds
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00334 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - May 30, 2023 Category: Chemistry Authors: Chen Qu, Qi Yu, Paul L. Houston, Riccardo Conte, Apurba Nandi, and Joel M. Bowman Source Type: research

[ASAP] MB-pol(2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00326 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - May 30, 2023 Category: Chemistry Authors: Xuanyu Zhu, Marc Riera, Ethan F. Bull-Vulpe, and Francesco Paesani Source Type: research