Publications

Filters: Author is Khanna, Vikram  [Clear All Filters]
Journal Article
Khanna V, Monroe JI, Doherty MF, Peters B.  2020.  Performing solvation free energy calculations in LAMMPS using the decoupling approach. Journal of Computer-Aided Molecular Design. :1–6.
Khanna V, Anwar J, Frenkel D, Doherty MF, Peters B.  2021.  Free energies of crystals computed using Einstein crystal with fixed center of mass and differing spring constants. The Journal of Chemical Physics. 154:164509.
Khanna V, Doherty MF, Peters B.  2020.  Absolute chemical potentials for complex molecules in fluid phases: A centroid reference for predicting phase equilibria. The Journal of Chemical Physics. 153:214504.

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Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 1720256) at UC Santa Barbara.

 

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