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Reaction Dynamics and Kinetics

Theoretical study of excitation energy transfer and nonlinear spectroscopy of photosynthetic light‐harvesting complexes using the nonperturbative reduced dynamics method

Advanced Review
Yaming Yan, Yanying Liu, Tao Xing, Qiang Shi
Published Online: Aug 06 2020
DOI:10.1002/wcms.1498

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Interrogating chemical mechanisms in natural products biosynthesis using quantum chemical calculations

Advanced Review
Dean J. Tantillo
Published Online: Nov 20 2019
DOI:10.1002/wcms.1453

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Surface hopping methods for nonadiabatic dynamics in extended systems

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

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Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments

Advanced Review
Hiromi Nakai, Yoshifumi Nishimura, Aditya W. Sakti
Published Online: May 31 2019
DOI:10.1002/wcms.1419

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Different flavors of nonadiabatic molecular dynamics

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

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

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Nonadiabatic dynamics: The SHARC approach

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

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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

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Structure and water oxidation activity of 3d metal oxides

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

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Second generation Car–Parrinello molecular dynamics

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

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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

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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

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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

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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

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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

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Organocatalysis: Cinchona catalysts

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

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