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Constant pressure molecular dynamics for molecular systems
Abstract Technical aspects of the constant pressure molecular dynamics (MD) method proposed by Andersen and extended by Parrinello and Rahman to allow changes in the shape of th...
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective spin-orbit operators for use in atomic and molecular structure calculations. Results for CH, OH, SiH, CO+, CO, and SiO
A b initio effective spin-orbit operators, based on relativistic effective core potentials, are used to determine the spin-orbit coupling constants for CH(X 2Πr), OH(X 2Πi), SiH...
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<i>Ab Initio</i> Effective Potentials for Use in Molecular Calculations
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Publication Info
- Year
- 2012
- Type
- article
- Volume
- 37
- Issue
- 5
- Pages
- 513-521
- Citations
- 351
- Access
- Closed
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Identifiers
- DOI
- 10.1557/mrs.2012.96