Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds-Reference-Cited by-同舟云学术

Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compounds

Published:2021 Issue:33 Volume:23 Page:17774-17793
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

P. Oliveira Marina¹^ORCID,Hünenberger Philippe H.¹

Affiliation:

1. Laboratorium für Physikalische Chemie, ETH Zürich, ETH-Hönggerberg, HCI, CH-8093 Zürich, Switzerland

Abstract

CombiFF, a workflow for the automated calibration of force-fields based on experimental data for large compound families, is applied to construct a parameter set for molecules involving chemical functions of oxygen and nitrogen.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02001C

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