Free-energy Calculations Using Classical Molecular Simulation: Application to the Determination of the Melting Point and Chemical Potential of a Flexible RDX Model.

0461336 - ÚCHP 2017 RIV GB eng J - Článek v odborném periodiku
Sellers, M.S. - Lísal, Martin - Brennan, J.K.
Free-energy Calculations Using Classical Molecular Simulation: Application to the Determination of the Melting Point and Chemical Potential of a Flexible RDX Model.
Physical Chemistry Chemical Physics. Roč. 18, č. 11 (2016), s. 7841-7850. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR(CZ) GA13-02938S
Grant ostatní: ARL(US) W911NF-10-2-0039
Institucionální podpora: RVO:67985858
Klíčová slova: solid-liquid coexistence * atomistic simulation * dynamics simulations
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 4.123, rok: 2016

Trvalý link: http://hdl.handle.net/11104/0260953