Multi-scale Molecular Modeling of Chemical Reactivity

DOI10.1080/08927020412331294878zbMath1156.81516OpenAlexW2132082310MaRDI QIDQ4658886

Erik E. Santiso, Keith E. Gubbins

Publication date: 21 March 2005

Published in: Molecular Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1080/08927020412331294878

zbMATH Keywords

Multi-scale molecular modeling, Chemical reactivity, Quantum chemistry, Statistical mechanics

Mathematics Subject Classification ID

Molecular physics (81V55)

Related Items (2)

Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review† ⋮ A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations

Uses Software

• L-BFGS

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