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Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via car-parrinello and path integral molecular dynamics.
Piotr Durlak
Zdzislaw Latajka
Published in:
J. Comput. Chem. (2019)
Keyphrases
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molecular dynamics
high performance computing
molecular dynamics simulations
scientific data
protein folding
databases
fluid flow
massively parallel