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] Identifying Coarse-Grained Representations for Electronic Predictions
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00466 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - July 5, 2023 Category: Chemistry Authors: Chun-I Wang, J. Charlie Maier, and Nicholas E. Jackson Source Type: research

[ASAP] TribChem: A Software for the First-Principles, High-Throughput Study of Solid Interfaces and Their Tribological Properties
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00459 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - July 4, 2023 Category: Chemistry Authors: Gabriele Losi, Omar Chehaimi, and M. Clelia Righi Source Type: research

[ASAP] Gauge-Invariant Excited-State Linear and Quadratic Response Properties within the Meta-Generalized Gradient Approximation
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00259 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - July 3, 2023 Category: Chemistry Authors: Robin Grotjahn and Filipp Furche Source Type: research

[ASAP] Grand Canonical Ensemble Modeling of Electrochemical Interfaces Made Simple
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00237 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - July 3, 2023 Category: Chemistry Authors: Zhaoming Xia and Hai Xiao Source Type: research

[ASAP] Assessment of Density Functional Theory Methods for the Structural Prediction of Transition and Post-Transition Metal –Nucleic Acid Complexes
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00127 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - July 3, 2023 Category: Chemistry Authors: Briana T. A. Boychuk and Stacey D. Wetmore Source Type: research

[ASAP] A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces within the Anderson-Holstein Model
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00327 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - July 3, 2023 Category: Chemistry Authors: Junhan Chen and Joseph E. Subotnik Source Type: research

[ASAP] Characterizing Reaction Route Map of Realistic Molecular Reactions Based on Weight Rank Clique Filtration of Persistent Homology
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01204 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - July 3, 2023 Category: Chemistry Authors: Burai Murayama, Masato Kobayashi, Masamitsu Aoki, Suguru Ishibashi, Takuya Saito, Takenobu Nakamura, Hiroshi Teramoto, and Tetsuya Taketsugu Source Type: research

[ASAP] Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular Dynamics
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00201 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - July 3, 2023 Category: Chemistry Authors: Bernadette Mohr, Diego van der Mast, and Tristan Bereau Source Type: research

[ASAP] Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00257 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 30, 2023 Category: Chemistry Authors: Abdallah Ammar, Anthony Scemama, and Emmanuel Giner Source Type: research

[ASAP] Solv: An Alternative Continuum Model Implementation Based on Fixed Atomic Charges, Scaled Particle Theory, and the Atom –Atom Potential Method
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00410 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 30, 2023 Category: Chemistry Authors: Yury Minenkov Source Type: research

[ASAP] Insight into the Viscoelasticity of Self-Assembling Smectic Liquid Crystals of Colloidal Rods from Active Microrheology Simulations
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00356 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 30, 2023 Category: Chemistry Authors: Fabia ́n A. García Daza, Antonio M. Puertas, Alejandro Cuetos, and Alessandro Patti Source Type: research

[ASAP] A Screening Condition Imposed Stochastic Approximation for Long-Range Electrostatic Correlations
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00449 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 30, 2023 Category: Chemistry Authors: Weihang Gao, Zhonghan Hu, and Zhenli Xu Source Type: research

[ASAP] Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural Potentials
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.3c00289 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 30, 2023 Category: Chemistry Authors: Yuyang Wang, Changwen Xu, Zijie Li, and Amir Barati Farimani Source Type: research

[ASAP] High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The < monospace > SeA < /monospace > Approach
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c00827 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - June 29, 2023 Category: Chemistry Authors: Hsin-Yu Ko, Marcos F. Calegari Andrade, Zachary M. Sparrow, Ju-an Zhang, and Robert A. DiStasio, Jr. Source Type: research