Multi-State VALBOND for Atomistic Simulations of H ypervalent Molecules, Metal Complexes, and Reactions Read More » July 28, 2026
Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule Read More » July 28, 2026
Reactive molecular dynamics for the [Cl-CH3-Br]a’ reaction in the gas phase and in solution: A comparative study using empirical and neural network force fields Read More » July 28, 2026
Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis Read More » July 28, 2026
Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO2 -· and Pyridine and Imidazole Read More » July 28, 2026
Configurational entropy of folded proteins and its importance for intrinsically disordered proteins Read More » July 28, 2026
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer Read More » July 28, 2026
Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach Read More » July 28, 2026
NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces Read More » July 28, 2026
