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WIREs Comput Mol Sci
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Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials

Focus Article
Jorge Nochebuena, Sehr Naseem‐Khan, G. Andrés Cisneros
Published Online: Jan 13 2021
DOI:10.1002/wcms.1515

Abstract Full article on Wiley Online Library:   HTML | PDF
Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases

Advanced Review
José Peña‐Guerrero, Paul A. Nguewa, Alfonso T. García‐Sosa
Published Online: Jan 05 2021
DOI:10.1002/wcms.1513

Abstract Full article on Wiley Online Library:   HTML | PDF
Toward computational design of chemical reactions with reaction phase diagram

Advanced Review
Jianping Xiao, Huijuan Jing, Ang Cao, Gangqiang Qin, Huan Li, Jun Long, Xiaoyan Fu, Chenxi Guo
Published Online: Jan 05 2021
DOI:10.1002/wcms.1514

Abstract Full article on Wiley Online Library:   HTML | PDF
QChASM: Quantum chemistry automation and structure manipulation

Software Focus
Victoria M. Ingman, Anthony J. Schaefer, Laura R. Andreola, Steven E. Wheeler
Published Online: Dec 20 2020
DOI:10.1002/wcms.1510

Abstract Full article on Wiley Online Library:   HTML | PDF
Modeling molecular kinetics with Milestoning

Advanced Review
Ron Elber, Arman Fathizadeh, Piao Ma, Hao Wang
Published Online: Dec 18 2020
DOI:10.1002/wcms.1512

Abstract Full article on Wiley Online Library:   HTML | PDF
Aromaticity of nucleic acid bases

Overview
Halina Szatylowicz, Olga A. Stasyuk, Miquel Solà, Tadeusz M. Krygowski
Published Online: Dec 14 2020
DOI:10.1002/wcms.1509

Abstract Full article on Wiley Online Library:   HTML | PDF
One molecule, two states: Single molecular switch on metallic electrodes

Advanced Review
Wei Liu, Sha Yang, Jingtai Li, Guirong Su, Ji‐Chang Ren
Published Online: Dec 11 2020
DOI:10.1002/wcms.1511

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational strategies to address the catalytic activity of nanoclusters

Focus Article
Akhil S. Nair, Biswarup Pathak
Published Online: Dec 11 2020
DOI:10.1002/wcms.1508

Abstract Full article on Wiley Online Library:   HTML | PDF
Establishing the allosteric mechanism in CRISPR‐Cas9

Advanced Review
Giulia Palermo, Aakash Saha, Pablo Ricardo Arantes, Łukasz Nierzwicki
Published Online: Oct 27 2020
DOI:10.1002/wcms.1503

Abstract Full article on Wiley Online Library:   HTML | PDF
Current advances in ligand‐based target prediction

Advanced Review
Dong‐Sheng Cao, Ting‐Jun Hou, Xiang Chen, Ai‐Ping Lu, Yin, Jun‐Jie Ding, Qing Ye, Su‐Qing Yang
Published Online: Oct 15 2020
DOI:10.1002/wcms.1504

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational aspects towards understanding the photoprocesses in eumelanin

Focus Article
Debashree Ghosh
Published Online: Oct 12 2020
DOI:10.1002/wcms.1505

Abstract Full article on Wiley Online Library:   HTML | PDF
Atomistic modeling of electrocatalysis: Are we there yet?

Overview
Stephan N. Steinmann, Zhi Wei Seh, Kang Rui Garrick Lim, Nawras Abidi
Published Online: Aug 26 2020
DOI:10.1002/wcms.1499

Abstract Full article on Wiley Online Library:   HTML | PDF
Applications of isodesmic‐type reactions for computational thermochemistry

Focus Article
Bun Chan, Eric Collins, Krishnan Raghavachari
Published Online: Aug 25 2020
DOI:10.1002/wcms.1501

Abstract Full article on Wiley Online Library:   HTML | PDF
The challenge of predicting distal active site mutations in computational enzyme design

Advanced Review
Sílvia Osuna
Published Online: Aug 25 2020
DOI:10.1002/wcms.1502

Abstract Full article on Wiley Online Library:   HTML | PDF
NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient

Advanced Review
Julia Contreras‐García, Yvon Maday, Jean‐Philip Piquemal, Alessandra Carbone, Chaoyu Quan, Roberto A. Boto, Francesca Peccati, Rubén Laplaza
Published Online: Aug 24 2020
DOI:10.1002/wcms.1497

Abstract Full article on Wiley Online Library:   HTML | PDF
High‐throughput computational design of halide perovskites and beyond for optoelectronics

Advanced Review
Yuheng Li, Kesong Yang
Published Online: Aug 18 2020
DOI:10.1002/wcms.1500

Abstract Full article on Wiley Online Library:   HTML | PDF
Extended tight‐binding quantum chemistry methods

Advanced Review
Stefan Grimme, Sebastian Spicher, Jakob Seibert, Philipp Pracht, Andreas Hansen, Sebastian Ehlert, Eike Caldeweyher, Christoph Bannwarth
Published Online: Aug 10 2020
DOI:10.1002/wcms.1493

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Two dimensional ferroelectrics: Candidate for controllable physical and chemical applications

Overview
Liangzhi Kou, Xiao Tang, Jing Shang
Published Online: Aug 03 2020
DOI:10.1002/wcms.1496

Abstract Full article on Wiley Online Library:   HTML | PDF
The MolSSI QCArchive project: An open‐source platform to compute, organize, and share quantum chemistry data

Advanced Review
T. Daniel Crawford, Benjamin P. Pritchard, Sam Ellis, Logan Ward, Levi N. Naden, Matthew Welborn, Lori A. Burns, Doaa Altarawy, Daniel G. A. Smith
Published Online: Jul 31 2020
DOI:10.1002/wcms.1491

Abstract Full article on Wiley Online Library:   HTML | PDF
Molecular modeling of organic redox‐active battery materials

Focus Article
Piotr de Silva, Rocco Peter Fornari
Published Online: Jul 27 2020
DOI:10.1002/wcms.1495

Abstract Full article on Wiley Online Library:   HTML | PDF
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Software Focus
Todd J. Martínez, Lee‐Ping Wang, Ivan S. Ufimtsev, Alexey V. Titov, Chenchen Song, James W. Snyder, Nathan Luehr, Fang Liu, Xin Li, Sara I. L. Kokkila‐Schumacher, Christine M. Isborn, Edward G. Hohenstein, Bryan S. Fales, Christoph Bannwarth, Stefan Seritan
Published Online: Jul 26 2020
DOI:10.1002/wcms.1494

Abstract Full article on Wiley Online Library:   HTML | PDF
First‐principles dynamics of photoexcited molecules and materials towards a quantum description

Advanced Review
Peiwei You, Daqiang Chen, Chao Lian, Cui Zhang, Sheng Meng
Published Online: Jul 21 2020
DOI:10.1002/wcms.1492

Abstract Full article on Wiley Online Library:   HTML | PDF

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