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Reaction Dynamics and Kinetics

Surface hopping methods for nonadiabatic dynamics in extended systems

Advanced Review
Jiabo Xu, Xin Bai, Jing Qiu, Linjun Wang
Published Online: Jul 29 2019
DOI:10.1002/wcms.1435

Abstract Full article on Wiley Online Library:   HTML | PDF
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

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Different flavors of nonadiabatic molecular dynamics

Overview
Federica Agostini, Basile F. E. Curchod
Published Online: Apr 24 2019
DOI:10.1002/wcms.1417

Abstract Full article on Wiley Online Library:   HTML | PDF
Reactive molecular dynamics: From small molecules to proteins

Advanced Review
Markus Meuwly
Published Online: Aug 24 2018
DOI:10.1002/wcms.1386

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The hierarchical and perturbative forms of stochastic Schrödinger equations and their applications to carrier dynamics in organic materials

Advanced Review
Yu‐Chen Wang, Yaling Ke, Yi Zhao
Published Online: Jul 24 2018
DOI:10.1002/wcms.1375

Abstract Full article on Wiley Online Library:   HTML | PDF
Nonadiabatic dynamics: The SHARC approach

Advanced Review
Leticia González, Philipp Marquetand, Sebastian Mai
Published Online: May 09 2018
DOI:10.1002/wcms.1370

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Optimal reaction coordinates

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

Abstract Full article on Wiley Online Library:   HTML | PDF
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 3d metal oxides

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

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

Advanced Review
Thomas D. Kühne
Published Online: Aug 12 2014
DOI:10.1002/wcms.1176

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

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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

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
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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