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WIREs Comput Mol Sci
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Theoretical and Physical Chemistry

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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

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

Advanced Review
Attila G. Császár, Csaba Fábri, János Sarka
Published Online: Jul 24 2019
DOI:10.1002/wcms.1432

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical X‐ray spectroscopy of transition metal compounds

Advanced Review
Sergey I. Bokarev, Oliver Kühn
Published Online: Jul 24 2019
DOI:10.1002/wcms.1433

Abstract Full article on Wiley Online Library:   HTML | PDF
The quantum chemistry of attosecond molecular science

Advanced Review
Alicia Palacios, Fernando Martín
Published Online: Jul 18 2019
DOI:10.1002/wcms.1430

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

Abstract Full article on Wiley Online Library:   HTML | PDF
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
Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems

Software Focus
Orestis Alexiadis, Nikolaos Cheimarios, Loukas D. Peristeras, Andreas Bick, Vlasis G. Mavrantzas, Doros N. Theodorou, Jörg‐Rüdiger Hill, Xenophon Krokidis
Published Online: Apr 03 2019
DOI:10.1002/wcms.1414

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Reduced‐scaling coupled cluster response theory: Challenges and opportunities

Advanced Review
T. Daniel Crawford, Ashutosh Kumar, Alexandre P. Bazanté, Roberto Di Remigio
Published Online: Jan 08 2019
DOI:10.1002/wcms.1406

Abstract Full article on Wiley Online Library:   HTML | PDF
Parity violation

Advanced Review
Robert Berger, Jürgen Stohner
Published Online: Jan 02 2019
DOI:10.1002/wcms.1396

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Exploring high‐dimensional free energy landscapes of chemical reactions

Focus Article
Shalini Awasthi, Nisanth N. Nair
Published Online: Nov 16 2018
DOI:10.1002/wcms.1398

Abstract Full article on Wiley Online Library:   HTML | PDF
Electronic energy transfer in biomacromolecules

Advanced Review
Lorenzo Cupellini, Marina Corbella, Benedetta Mennucci, Carles Curutchet
Published Online: Sep 13 2018
DOI:10.1002/wcms.1392

Abstract Full article on Wiley Online Library:   HTML | PDF
Disassembling solvation free energies into local contributions—Toward a microscopic understanding of solvation processes

Advanced Review
Matthias Heyden
Published Online: Aug 30 2018
DOI:10.1002/wcms.1390

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

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Ion effect on the dynamics of water hydrogen bonding network: A theoretical and computational spectroscopy point of view

Advanced Review
Qiang Zhang, Zhijun Pan, Lu Zhang, Ruiting Zhang, Zhening Chen, Tan Jin, Tianmin Wu, Xian Chen, Wei Zhuang
Published Online: Jun 06 2018
DOI:10.1002/wcms.1373

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

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The GW approximation: content, successes and limitations

Advanced Review
Lucia Reining
Published Online: Dec 27 2017
DOI:10.1002/wcms.1344

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational challenges in Astrochemistry

Advanced Review
Malgorzata Biczysko, Julien Bloino, Cristina Puzzarini
Published Online: Nov 23 2017
DOI:10.1002/wcms.1349

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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

Abstract Full article on Wiley Online Library:   HTML | PDF
The sensing mechanism studies of the fluorescent probes with electronically excited state calculations

Advanced Review
Ke‐Li Han, Guang‐Yue Li
Published Online: Nov 17 2017
DOI:10.1002/wcms.1351

Abstract Full article on Wiley Online Library:   HTML | PDF
Constructing Markov State Models to elucidate the functional conformational changes of complex biomolecules

Advanced Review
Xuhui Huang, Lizhe Zhu, Siqin Cao, Wei Wang
Published Online: Oct 06 2017
DOI:10.1002/wcms.1343

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
Hua Guo, Bin Zhao
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
Theoretical modeling of surface and tip‐enhanced Raman spectroscopies

Advanced Review
Wei Hu, Sai Duan, Yi Luo
Published Online: Dec 23 2016
DOI:10.1002/wcms.1293

Abstract Full article on Wiley Online Library:   HTML | PDF
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