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
Author:
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.
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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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