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WIREs Comput Mol Sci
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Simulation Methods

Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Advanced Review
Ying Dai, Baibiao Huang, Wei Wei
Published Online: Aug 16 2019
DOI:10.1002/wcms.1441

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

Abstract Full article on Wiley Online Library:   HTML | PDF
Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems

Advanced Review
Qijing Zheng, Weibin Chu, Chuanyu Zhao, Lili Zhang, Hongli Guo, Yanan Wang, Xiang Jiang, Jin Zhao
Published Online: Mar 14 2019
DOI:10.1002/wcms.1411

Abstract Full article on Wiley Online Library:   HTML | PDF
LASP: Fast global potential energy surface exploration

Software Focus
Zhi‐Pan Liu, Xiao‐Jie Zhang, Pei‐Lin Kang, Cheng Shang, Si‐Da Huang
Published Online: Mar 10 2019
DOI:10.1002/wcms.1415

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
Advanced models for water simulations

Advanced Review
Omar Demerdash, Lee‐Ping Wang, Teresa Head‐Gordon
Published Online: Nov 23 2017
DOI:10.1002/wcms.1355

Abstract Full article on Wiley Online Library:   HTML | PDF
Methods for exploring reaction space in molecular systems

Advanced Review
Amanda L. Dewyer, Alonso J. Argüelles, Paul M. Zimmerman
Published Online: Nov 16 2017
DOI:10.1002/wcms.1354

Abstract Full article on Wiley Online Library:   HTML | PDF
Interaction entropy for computational alanine scanning in protein–protein binding

Overview
John Z.H. Zhang, Jianing Song, Zhaoxi Sun, Yuna Yan, Linqiong Qiu
Published Online: Oct 24 2017
DOI:10.1002/wcms.1342

Abstract Full article on Wiley Online Library:   HTML | PDF
Reaction coordinates and transition states in enzymatic catalysis

Advanced Review
Kirill Zinovjev, Iñaki Tuñón
Published Online: Sep 04 2017
DOI:10.1002/wcms.1329

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular ‘time‐machines’ to unravel key biological events for drug design

Overview
Aravindhan Ganesan, Michelle L. Coote, Khaled Barakat
Published Online: May 02 2017
DOI:10.1002/wcms.1306

Abstract Full article on Wiley Online Library:   HTML | PDF
Accelerating physical simulations of proteins by leveraging external knowledge

Advanced Review
Alberto Perez, Joseph A. Morrone, Ken A. Dill
Published Online: Apr 19 2017
DOI:10.1002/wcms.1309

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent developments of first‐principles force fields

Advanced Review
Lei Sun, Wei‐Qiao Deng
Published Online: Sep 07 2016
DOI:10.1002/wcms.1282

Abstract Full article on Wiley Online Library:   HTML | PDF
HEOM‐QUICK: a program for accurate, efficient, and universal characterization of strongly correlated quantum impurity systems

Advanced Review
LvZhou Ye, Xiaoli Wang, Dong Hou, Rui‐Xue Xu, Xiao Zheng, YiJing Yan
Published Online: Jun 10 2016
DOI:10.1002/wcms.1269

Abstract Full article on Wiley Online Library:   HTML | PDF
Software for predicting the 3D structure of RNA molecules

Software Focus
David Dufour, Marc A. Marti‐Renom
Published Online: Sep 09 2014
DOI:10.1002/wcms.1198

Abstract Full article on Wiley Online Library:   HTML | PDF
Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics

Software Focus
Mario Barbatti, Matthias Ruckenbauer, Felix Plasser, Jiri Pittner, Giovanni Granucci, Maurizio Persico, Hans Lischka
Published Online: Jun 13 2013
DOI:10.1002/wcms.1158

Abstract Full article on Wiley Online Library:   HTML | PDF
cp2k: atomistic simulations of condensed matter systems

Software Focus
Jürg Hutter, Marcella Iannuzzi, Florian Schiffmann, Joost VandeVondele
Published Online: Jun 13 2013
DOI:10.1002/wcms.1159

Abstract Full article on Wiley Online Library:   HTML | PDF

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