期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 10, 期 8, 页码 3417-3422出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct5003225
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资金
- Office of Science of the U.S. Department of Energy [DE-AC02-06CH11357]
- Lockheed Martin Corporation [DE-AC04-94AL85000]
- Swiss National Science foundation [PPOOP2_ 138932]
- Predictive Theory and Modeling for Materials and Chemical Science program by the Basic Energy Science (BES), Department of Energy (DOE)
van der Waals forces are notoriously difficult to account for from first principles. We have performed extensive calculations to assess the usefulness and validity of diffusion quantum Monte Carlo when predicting van der Waals forces. We present converged results for noble gas solids and clusters, archetypical van der Waals dominated systems, as well as the highly relevant pi-pi stacking supramolecular complex: DNA + intercalating anticancer drug ellipticine. Analysis of the calculated binding energies underscores the existence of significant interatomic many-body contributions.
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