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WIREs Comput Mol Sci
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Top Ten WCMS Articles

This collection contains the top cited articles from WIREs Computational Molecular Science in 2018.

Software update: the ORCA program system, version 4.0
Software Focus
WIREs Computational Molecular Science
Frank Neese
Published Online: Jul 17 2017
DOI: 10.1002/wcms.1327
Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum‐mechanical condensed matter simulations with CRYSTAL
Software Focus
WIREs Computational Molecular Science
Roberto Dovesi,Alessandro Erba,Roberto Orlando,Claudio M. Zicovich‐Wilson,Bartolomeo Civalleri,Lorenzo Maschio,Michel Rérat,Silvia Casassa,Jacopo Baima,Simone Salustro,Bernard Kirtman
Published Online: Mar 04 2018
DOI: 10.1002/wcms.1360
Abstract Full article on Wiley Online Library:   HTML | PDF
PySCF: the Python‐based simulations of chemistry framework
Software Focus
WIREs Computational Molecular Science
Qiming Sun,Timothy C. Berkelbach,Nick S. Blunt,George H. Booth,Sheng Guo,Zhendong Li,Junzi Liu,James D. McClain,Elvira R. Sayfutyarova,Sandeep Sharma,Sebastian Wouters,Garnet Kin‐Lic Chan
Published Online: Sep 28 2017
DOI: 10.1002/wcms.1340
Abstract Full article on Wiley Online Library:   HTML | PDF
Energy decomposition analysis
Advanced Review
WIREs Computational Molecular Science
Lili Zhao,Moritz von Hopffgarten,Diego M. Andrada,Gernot Frenking
Published Online: Nov 10 2017
DOI: 10.1002/wcms.1345
Abstract Full article on Wiley Online Library:   HTML | PDF
The sensing mechanism studies of the fluorescent probes with electronically excited state calculations
Advanced Review
WIREs Computational Molecular Science
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
WIREs Computational Molecular Science
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
Methods for exploring reaction space in molecular systems
Advanced Review
WIREs Computational Molecular Science
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
The COSMO and COSMO‐RS solvation models
Advanced Review
WIREs Computational Molecular Science
Andreas Klamt
Published Online: Sep 28 2017
DOI: 10.1002/wcms.1338
Abstract Full article on Wiley Online Library:   HTML | PDF
Explicitly correlated local coupled‐cluster methods using pair natural orbitals
Advanced Review
WIREs Computational Molecular Science
Qianli Ma,Hans‐Joachim Werner
Published Online: Jul 11 2018
DOI: 10.1002/wcms.1371
Abstract Full article on Wiley Online Library:   HTML | PDF
Nonadiabatic dynamics: The SHARC approach
Advanced Review
WIREs Computational Molecular Science
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
The GW approximation: content, successes and limitations
Advanced Review
WIREs Computational Molecular Science
Lucia Reining
Published Online: Dec 27 2017
DOI: 10.1002/wcms.1344
Abstract Full article on Wiley Online Library:   HTML | PDF
State‐to‐state photodissociation dynamics of the water molecule
Advanced Review
WIREs Computational Molecular Science
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
Real‐time time‐dependent electronic structure theory
Advanced Review
WIREs Computational Molecular Science
Xiaosong Li,Patrick J. Lestrange,Joshua J. Goings
Published Online: Sep 28 2017
DOI: 10.1002/wcms.1341
Abstract Full article on Wiley Online Library:   HTML | PDF
BAGEL: Brilliantly Advanced General Electronic‐structure Library
Software Focus
WIREs Computational Molecular Science
Toru Shiozaki
Published Online: Aug 29 2017
DOI: 10.1002/wcms.1331
Abstract Full article on Wiley Online Library:   HTML | PDF

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