Showing results (2221-2230 of 11,391) with videos related to
Sort By:
Pageof 1,140
Journal of Chemical Theory and Computation|February 25, 2025
Time-Reversible Implementation of MASH for Efficient Nonadiabatic Molecular DynamicsJ Amira Geuther, Kasra Asnaashari, Jeremy O RichardsonJournal of Chemical Theory and Computation|February 20, 2025
Contextual Subspace Auxiliary-Field Quantum Monte Carlo: Improved Bias with Reduced Quantum ResourcesMatthew Kiser, Matthias Beuerle, Fedor ŠimkovicJournal of Chemical Theory and Computation|January 22, 2025
New Algorithms to Generate Permutationally Invariant Polynomials and Fundamental Invariants for Potential Energy Surface FittingYiping Hao, Xiaoxiao Lu, Bina Fu, et al.Journal of Chemical Theory and Computation|January 22, 2025
Attention-Based Interpretable Multiscale Graph Neural Network for MOFsLujun Li, Haibin Yu, Zhuo WangJournal of Chemical Theory and Computation|January 17, 2025
Approximate Hamiltonians from a Linear Vibronic Coupling Model for Solution-Phase Spin DynamicsToby R C Thompson, Jakob K Staab, Nicholas F ChiltonJournal of Chemical Theory and Computation|January 8, 2025
A Phenomenological Perturbation-like Approach for Prediction of Molecular Properties in Large Libraries of Polysubstituted Derivatives: Application to Molecular Solar Thermal SystemsAlba Peinado, Alejandro Jodra, Claudia Cebrián, et al.Journal of Chemical Theory and Computation|January 8, 2025
Leveraging Cross-Diversity Machine Learning to Unveil Metal-Organic Frameworks with Open Copper Sites for Biogas UpgradingXiaoyu Wu, Rui Zheng, Jianwen JiangJournal of Chemical Theory and Computation|January 14, 2025
Random Sampling Versus Active Learning Algorithms for Machine Learning Potentials of Quantum Liquid WaterNore Stolte, János Daru, Harald Forbert, et al.Journal of Chemical Theory and Computation|January 14, 2025
Computational Tool for Determining Local Dielectric Constants in Heterogeneous Nanoscale Systems from Molecular Dynamics TrajectoriesAnju Yadav, Lela VukovićJournal of Chemical Theory and Computation|January 14, 2025
All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic SystemsRuiyi Zhou, Yi Yao, Volker Blum, et al.Pageof 1,140