Discovering chemistry with an ab initio nanoreactor-Reference-Cited by-同舟云学术

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Discovering chemistry with an ab initio nanoreactor

Published:2014-11-02 Issue:12 Volume:6 Page:1044-1048
ISSN:1755-4330
Container-title:Nature Chemistry
language:en
Short-container-title:Nature Chem

Author:

Wang Lee-Ping,Titov Alexey,McGibbon Robert,Liu Fang,Pande Vijay S.,Martínez Todd J.

Publisher

Springer Science and Business Media LLC

Subject

General Chemical Engineering,General Chemistry

Link

http://www.nature.com/articles/nchem.2099.pdf

Reference47 articles.

1. Ufimtsev, I. S. & Martinez, T. J. Quantum chemistry on graphical processing units. 3. Analytical energy gradients, geometry optimization, and first principles molecular dynamics. J. Chem. Theory Comput. 5, 2619–2628 (2009).

2. Ufimtsev, I. S., Luehr, N. & Martinez, T. J. Charge transfer and polarization in solvated proteins from ab initio molecular dynamics. J. Phys. Chem. Lett. 2, 1789–1793 (2011).

3. Luehr, N., Ufimtsev, I. S. & Martinez, T. J. Dynamic precision for electron repulsion integral evaluation on graphical processing units (GPUs). J. Chem. Theory Comput. 7, 949–954 (2011).

4. Kulik, H. J., Luehr, N., Ufimtsev, I. S. & Martinez, T. J. Ab initio quantum chemistry for protein structures. J. Phys. Chem. B 116, 12501–12509 (2012).

5. Yin, Y. et al. Formation of hollow nanocrystals through the nanoscale Kirkendall effect. Science 304, 711–714 (2004).

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