Path integral-GC-AdResS simulation of a large hydrophobic solute in water: a tool to investigate the interplay between local microscopic structures and quantum delocalization of atoms in space-Reference-Cited by-同舟云学术

Path integral-GC-AdResS simulation of a large hydrophobic solute in water: a tool to investigate the interplay between local microscopic structures and quantum delocalization of atoms in space

Published:2017 Issue:20 Volume:19 Page:13030-13037
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Agarwal Animesh¹²³,Clementi Cecilia⁴⁵⁶⁷,Delle Site Luigi¹²³^ORCID

Affiliation:

1. Institute for Mathematics

2. Freie Universität Berlin

3. Germany

4. Rice University

5. Department of Chemistry

6. Houston

7. USA

Abstract

We perform large scale quantum (path integral) molecular dynamics simulations of a C₆₀ -like molecule in water.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP01629H

Reference58 articles.

1. Potent Angiogenesis Inhibition by the Particulate Form of Fullerene Derivatives

2. Water-Soluble Pristine Fullerenes C₆₀ Increase the Specific Conductivity and Capacity of Lipid Model Membrane and form the Channels in Cellular Plasma Membrane

3. Heterogeneities in Fullerene Nanoparticle Aggregates Affecting Reactivity, Bioactivity, and Transport

4. C60 in Water: Nanocrystal Formation and Microbial Response

5. Evidence of entropically driven C60 fullerene aggregation in aqueous solution

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