437 citations
- University of CyprusCY163 papers
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Showing 2015 · physics.chem-phShow all
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physics.chem-ph2015★ 24 cited
Should Thermostatted Ring Polymer Molecular Dynamics be used to calculate thermal reaction rates?
Timothy J. H. Hele, Yury V. Suleimanov
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-tim…
physics.chem-ph2015★ 227 cited
Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods
Yury V. Suleimanov, William H. Green
We present a simple protocol which allows fully automated discovery of elementary chemical reaction steps using in cooperation single- and double-ended transition-state optimizatio…