Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study Read More » July 28, 2026
Inner-Shell Water Rearrangement Following Photoexcitation of Tris(2,2′-bipyridine)iron(II) Read More » July 28, 2026
Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations Read More » July 28, 2026
Hydration Control Through Intramolecular Degrees of Freedom: Molecular Dynamics of [Cu(II)(Imidazole)4] Read More » July 28, 2026
Kinetic Analysis and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated Hemoglobin N Read More » July 28, 2026
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
