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A multiscale molecular switch model - MaRDI portal

A multiscale molecular switch model

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Publication:1759087

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DOI10.3103/S0278641910030027zbMath1257.81079MaRDI QIDQ1759087

Xianqiang Yang

Publication date: 20 November 2012

Published in: Moscow University Computational Mathematics and Cybernetics (Search for Journal in Brave)

zbMATH Keywords

quantum molecular dynamics molecular switches numerical multiscale models pathway of a chemical reaction

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to quantum theory (81-04) Classical and relativistic thermodynamics (80A10) Molecular physics (81V55) Electrochemistry (78A57)

Uses Software

CPMD

Cites Work

New advances in chemistry and materials science with CPMD and parallel computing

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