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Reaction Dynamics and Kinetics

State‐to‐state photodissociation dynamics of the water molecule

Advanced Review
Xixi Hu, Linsen Zhou, Daiqian Xie
Published Online: Nov 17 2017
DOI:10.1002/wcms.1350

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Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations

Advanced Review
Yu Mao, Hai‐Feng Wang, P. Hu
Published Online: Jun 05 2017
DOI:10.1002/wcms.1321

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State‐to‐state quantum reactive scattering in four‐atom systems

Advanced Review
Bin Zhao, Hua Guo
Published Online: Feb 09 2017
DOI:10.1002/wcms.1301

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Atomistic mechanisms of van der Waals epitaxy and property optimization of layered materials

Advanced Review
Jin‐Ho Choi, Ping Cui, Wei Chen, Jun‐Hyung Cho, Zhenyu Zhang
Published Online: Feb 07 2017
DOI:10.1002/wcms.1300

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Optimal reaction coordinates

Advanced Review
Polina V. Banushkina, Sergei V. Krivov
Published Online: Aug 10 2016
DOI:10.1002/wcms.1276

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Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation

Advanced Review
Àngels González‐Lafont, José M. Lluch
Published Online: May 31 2016
DOI:10.1002/wcms.1268

Abstract Full article on Wiley Online Library:   HTML | PDF
Structure and water oxidation activity of 3 d metal oxides

Advanced Review
Ye‐Fei Li, Zhi‐Pan Liu
Published Online: Dec 28 2015
DOI:10.1002/wcms.1236

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular dynamics out of equilibrium: mechanics and measurables

Advanced Review
Rigoberto Hernandez, Alexander V. Popov
Published Online: Jul 15 2014
DOI:10.1002/wcms.1190

Abstract Full article on Wiley Online Library:   HTML | PDF
Second generation Car–Parrinello molecular dynamics

Advanced Review
Thomas D. Kühne
Published Online: Oct 08 2013
DOI:10.1002/wcms.1176

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Theory and simulation of atom tunneling in chemical reactions

Overview
Johannes Kästner
Published Online: Aug 20 2013
DOI:10.1002/wcms.1165

Abstract Full article on Wiley Online Library:   HTML | PDF
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

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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
Nonadiabatic dynamics with trajectory surface hopping method

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

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Fluctional molecules

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

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Excited‐state dynamics

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

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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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