Advanced Physical and Chemical Molecular Interactions -- 专题文献

专题：Advanced Physical and Chemical Molecular Interactions

This cluster of papers covers a wide range of topics in computational chemistry, molecular simulation, and polymer physics. It includes research on density-functional theory, quantum mechanics, statistical mechanics, chemical kinetics, and the application of computational methods to study the properties and behavior of polymers at the molecular level.

专题：Advanced Physical and Chemical Molecular Interactions

最新文献

qNEP: A Highly Efficient Neuroevolution Potential with Dynamic Charges for Large-Scale Atomistic Simulations

Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems

The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project

Toward a unified framework for determining conformational ensembles of disordered proteins

Mechanochemistry Activated by Confinement- and Shear-Induced Molecular Distortion

Graph-Based Internal Coordinate Analysis for Transition State Characterization

MOPAC: An open-source semiempirical molecular orbital program

Pseudoatomic charge constraints and force-field flux relations governing local charge redistribution in electron–nuclear systems. An electronic-force-based insight into interatomic binding in diborane

The CP2K Program Package Made Simple

The phase-space way to electronic structure theory and subsequently chemical dynamics

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