Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies-Reference-Cited by-同舟云学术

Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies

Published:2016 Issue:36 Volume:18 Page:25342-25354
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Macchiagodena Marina¹²³,Mancini Giordano¹²³⁴⁵,Pagliai Marco¹²³,Barone Vincenzo¹²³⁴⁵

Affiliation:

1. Scuola Normale Superiore

2. Pisa

3. Italy

4. Istituto Nazionale di Fisica Nucleare (INFN) sezione di Pisa

5. 56127 Pisa

Abstract

Accurate tuning of polarization effects and generation of effective virtual sites allows bulk properties to be obtained in agreement with experimental values.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP04666E

Reference73 articles.

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2. A. R. Leach , Molecular Modelling: Principles and Applications, Prentice Hall, Harlow, England, New York, 2nd edn, 2001

3. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

4. OPLS all-atom force field for carbohydrates

5. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

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