Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set | Zendy

Marina P. Oliveira | Zendy; Yan M. H. Gonçalves | Zendy; S. Kashef Ol Gheta | Zendy; Salomé R. Rieder | Zendy; Bruno A. C. Horta | Zendy; Philippe H. Hünenberger | Zendy

Open Access

Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set

Author(s) -

Marina P. Oliveira,

Yan M. H. Gonçalves,

S. Kashef Ol Gheta,

Salomé R. Rieder,

Bruno A. C. Horta,

Philippe H. Hünenberger

Publication year - 2022

Publication title -

journal of chemical theory and computation

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.001

H-Index - 185

eISSN - 1549-9626

pISSN - 1549-9618

DOI - 10.1021/acs.jctc.2c00524

Subject(s) - force field (fiction) , isobaric process , van der waals force , chemistry , parametrization (atmospheric modeling) , thermodynamics , halo , compressibility , atom (system on chip) , consistency (knowledge bases) , representation (politics) , field (mathematics) , statistical physics , molecular physics , physics , quantum mechanics , molecule , mathematics , computer science , radiative transfer , political science , pure mathematics , law , geometry , organic chemistry , galaxy , politics , embedded system

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