Density‐functional tight binding—an approximate density‐functional theory method
Advanced Review
Gotthard Seifert, Jan‐Ole Joswig
Published Online: Jan 25 2012
DOI:10.1002/wcms.1094
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Semiempirical Electronic Structure Methods
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Semiempirical Electronic Structure Methods
Extended tight‐binding quantum chemistry methods
Advanced Review
Stefan Grimme, Sebastian Spicher, Jakob Seibert, Philipp Pracht, Andreas Hansen, Sebastian Ehlert, Eike Caldeweyher, Christoph Bannwarth
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DOI:10.1002/wcms.1493
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
Advanced Review
Aditya W. Sakti, Yoshifumi Nishimura, Hiromi Nakai
Published Online: May 31 2019
DOI:10.1002/wcms.1419
The DFT/MRCI method
Advanced Review
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Published Online: Oct 23 2018
DOI:10.1002/wcms.1394
Graphane
Overview
H. Sahin, O. Leenaerts, S. K. Singh, F. M. Peeters
Published Online: Mar 12 2015
DOI:10.1002/wcms.1216
Semiempirical quantum–chemical methods
Overview
Walter Thiel
Published Online: Jul 19 2013
DOI:10.1002/wcms.1161
Density functional tight binding: application to organic and biological molecules
Advanced Review
Michael Gaus, Qiang Cui, Marcus Elstner
Published Online: Jun 13 2013
DOI:10.1002/wcms.1156
Intermediate neglect of differential overlap for spectroscopy
Advanced Review
Alexander A. Voityuk
Published Online: Jan 09 2013
DOI:10.1002/wcms.1141