Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters
نویسندگان
چکیده
منابع مشابه
Phase diagrams of Lennard-Jones fluids
Smit and Frenkel’ have shown that the phase diagram of the two-dimensional Lennard-Jones fluid depends largely on the details of the truncation of the potential. In this Note, Gibbs-ensemble calculations are reported for the three-dimensional Lennard-Jones fluid. As expected, the phase diagram for this system also depends significantly on the details of the truncation. The Lennard-Jones potenti...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2020
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b00713