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] Accurate and Interpretable Dipole Interaction Model-Based Machine Learning for Molecular Polarizability
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01094 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 8, 2023 Category: Chemistry Authors: Chaoqiang Feng, Jin Xi, Yaolong Zhang, Bin Jiang, and Yong Zhou Source Type: research

[ASAP] Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital Method
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01177 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 8, 2023 Category: Chemistry Authors: Hiroya Nakata and Dmitri G. Fedorov Source Type: research

[ASAP] Accuracy of Noncovalent Interactions Involving < italic toggle="yes" > d < /italic > ‑Elements by the 1‑Determinant Fixed-Node Diffusion Monte Carlo Method with Effective Core Potentials
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c00872 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 8, 2023 Category: Chemistry Authors: Vladimi ́r Kolesár and Matúš Dubecký Source Type: research

[ASAP] Learning Correlations between Internal Coordinates to Improve 3D Cartesian Coordinates for Proteins
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01270 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 7, 2023 Category: Chemistry Authors: Jie Li, Oufan Zhang, Seokyoung Lee, Ashley Namini, Zi Hao Liu, Joa ̃o M. C. Teixeira, Julie D. Forman-Kay, and Teresa Head-Gordon Source Type: research

[ASAP] Molecular Energy Landscapes of Hardware-Efficient Ansa ̈tze in Quantum Computing
Journal of Chemical Theory and ComputationDOI: 10.1021/acs.jctc.2c01057 (Source: Journal of Chemical Theory and Computation)
Source: Journal of Chemical Theory and Computation - February 7, 2023 Category: Chemistry Authors: Boy Choy and David J. Wales Source Type: research