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WIREs Comput Mol Sci
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Theoretical and Physical Chemistry

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Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory

Advanced Review
Manikandan Paranjothy, Rui Sun, Yu Zhuang, William L. Hase
Published Online: Nov 16 2012
DOI:10.1002/wcms.1132

Abstract Full article on Wiley Online Library:   HTML | PDF
Local modes in vibration–rotation spectroscopy

Advanced Review
Per Jensen
Published Online: Jan 17 2012
DOI:10.1002/wcms.1089

Abstract Full article on Wiley Online Library:   HTML | PDF
Accurate variational calculations for line lists to model the vibration–rotation spectra of hot astrophysical atmospheres

Advanced Review
Jonathan Tennyson
Published Online: Oct 31 2011
DOI:10.1002/wcms.94

Abstract Full article on Wiley Online Library:   HTML | PDF
Studying molecular quantum dynamics with the multiconfiguration time‐dependent Hartree method

Advanced Review
Hans‐Dieter Meyer
Published Online: Sep 07 2011
DOI:10.1002/wcms.87

Abstract Full article on Wiley Online Library:   HTML | PDF
Computing ro‐vibrational spectra of van der Waals molecules

Advanced Review
Tucker Carrington, Xiao‐Gang Wang
Published Online: Aug 17 2011
DOI:10.1002/wcms.73

Abstract Full article on Wiley Online Library:   HTML | PDF
NMR spectroscopy: quantum‐chemical calculations

Advanced Review
Michael Bühl, Tanja van Mourik
Published Online: May 11 2011
DOI:10.1002/wcms.63

Abstract Full article on Wiley Online Library:   HTML | PDF
Nonadiabatic dynamics with trajectory surface hopping method

Advanced Review
Mario Barbatti
Published Online: May 06 2011
DOI:10.1002/wcms.64

Abstract Full article on Wiley Online Library:   HTML | PDF
Fluctional molecules

Overview
Michael L. McKee
Published Online: Apr 25 2011
DOI:10.1002/wcms.47

Abstract Full article on Wiley Online Library:   HTML | PDF
Excited‐state dynamics

Overview
Benjamin Lasorne, Graham A. Worth, Michael A. Robb
Published Online: Feb 03 2011
DOI:10.1002/wcms.26

Abstract Full article on Wiley Online Library:   HTML | PDF
The Cope rearrangement—the first born of a great family

Advanced Review
Nicole Graulich
Published Online: Jan 21 2011
DOI:10.1002/wcms.17

Abstract Full article on Wiley Online Library:   HTML | PDF
Organocatalysis: Cinchona catalysts

Overview
Tommaso Marcelli
Published Online: Jan 21 2011
DOI:10.1002/wcms.2

Abstract Full article on Wiley Online Library:   HTML | PDF
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