Calculation of free energies fromab initiocalculation
Author:
Publisher
IOP Publishing
Subject
Condensed Matter Physics,General Materials Science
Reference89 articles.
1. Forces in Molecules
2. Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules
3. Unified Approach for Molecular Dynamics and Density-Functional Theory
4. Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients
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