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WIREs Comput Mol Sci
Impact Factor: 16.778

Reaction Mechanisms and Catalysis

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Toward computational design of chemical reactions with reaction phase diagram

Advanced Review
Chenxi Guo, Xiaoyan Fu, Jun Long, Huan Li, Gangqiang Qin, Ang Cao, Huijuan Jing, Jianping Xiao
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
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
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
Krishnan Raghavachari, Eric Collins, Bun Chan
Published Online: Aug 25 2020
DOI:10.1002/wcms.1501

Abstract Full article on Wiley Online Library:   HTML | PDF
Hydrogen bond design principles

Overview
Lucas J. Karas, Chia‐Hua Wu, Ranjita Das, Judy I‐Chia Wu
Published Online: May 16 2020
DOI:10.1002/wcms.1477

Abstract Full article on Wiley Online Library:   HTML | PDF
Computational studies of DNA repair: Insights into the function of monofunctional DNA glycosylases in the base excision repair pathway

Focus Article
Rajwinder Kaur, Dylan J. Nikkel, Stacey D. Wetmore
Published Online: Mar 15 2020
DOI:10.1002/wcms.1471

Abstract Full article on Wiley Online Library:   HTML | PDF
Mechanisms of peptide and phosphoester hydrolysis catalyzed by two promiscuous metalloenzymes (insulin degrading enzyme and glycerophosphodiesterase) and their synthetic analogues

Focus Article
Qiaoyu Hu, Vindi M. Jayasinghe‐Arachchige, Gaurav Sharma, Leonardo F. Serafim, Thomas J. Paul, Rajeev Prabhakar
Published Online: Feb 11 2020
DOI:10.1002/wcms.1466

Abstract Full article on Wiley Online Library:   HTML | PDF
Information‐theoretic approach in density functional theory and its recent applications to chemical problems

Focus Article
Chunying Rong, Bin Wang, Dongbo Zhao, Shubin Liu
Published Online: Dec 30 2019
DOI:10.1002/wcms.1461

Abstract Full article on Wiley Online Library:   HTML | PDF
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

Abstract Full article on Wiley Online Library:   HTML | PDF
Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals

Focus Article
Yasemin Basdogan, Alex M. Maldonado, John A. Keith
Published Online: Oct 17 2019
DOI:10.1002/wcms.1446

Abstract Full article on Wiley Online Library:   HTML | PDF
Hybrid discrete‐continuum solvation methods

Advanced Review
Jose M. Riveros, Josefredo R. Pliego
Published Online: Aug 04 2019
DOI:10.1002/wcms.1440

Abstract Full article on Wiley Online Library:   HTML | PDF
External electric field effects on chemical structure and reactivity

Advanced Review
Sason Shaik, Jyothish Joy, David Danovich, Thijs Stuyver
Published Online: Jul 26 2019
DOI:10.1002/wcms.1438

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
Surface‐supported cluster catalysis: Ensembles of metastable states run the show

Advanced Review
Borna Zandkarimi, Anastassia N. Alexandrova
Published Online: May 28 2019
DOI:10.1002/wcms.1420

Abstract Full article on Wiley Online Library:   HTML | PDF
Learning from nature: Understanding hydrogenase enzyme using computational approach

Advanced Review
Siyao Qiu, Qinye Li, Yongjun Xu, Shaohua Shen, Chenghua Sun
Published Online: May 28 2019
DOI:10.1002/wcms.1422

Abstract Full article on Wiley Online Library:   HTML | PDF
The electronic structure underlying electrocatalysis of two‐dimensional materials

Advanced Review
Xunhua Zhao, Jianjian Shi, Yujin Ji, Yuanyue Liu
Published Online: May 07 2019
DOI:10.1002/wcms.1418

Abstract Full article on Wiley Online Library:   HTML | PDF
Review of two‐dimensional materials for electrochemical CO2 reduction from a theoretical perspective

Overview
Xiaorong Zhu, Yafei Li
Published Online: Apr 24 2019
DOI:10.1002/wcms.1416

Abstract Full article on Wiley Online Library:   HTML | PDF
Multiscale simulation on thermal stability of supported metal nanocatalysts

Advanced Review
Shengwei Deng, Chenglong Qiu, Zihao Yao, Xiang Sun, Zhongzhe Wei, Guilin Zhuang, Xing Zhong, Jian‐guo Wang
Published Online: Jan 25 2019
DOI:10.1002/wcms.1405

Abstract Full article on Wiley Online Library:   HTML | PDF
Rationalization of stereoselectivity in enzyme reactions

Advanced Review
H. C. Stephen Chan, Lu Pan, Yi Li, Shuguang Yuan
Published Online: Dec 05 2018
DOI:10.1002/wcms.1403

Abstract Full article on Wiley Online Library:   HTML | PDF
Glutamine synthetase structure‐catalysis relationship—Recent advances and applications

Overview
Cátia Daniela dos Santos Moreira, Maria João Ribeiro Nunes Ramos, Pedro Manuel Azevedo Alexandrino Fernandes
Published Online: Nov 22 2018
DOI:10.1002/wcms.1399

Abstract Full article on Wiley Online Library:   HTML | PDF
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
Hyperconjugation

Advanced Review
Igor V. Alabugin, Gabriel dos Passos Gomes, Miguel A. Abdo
Published Online: Sep 06 2018
DOI:10.1002/wcms.1389

Abstract Full article on Wiley Online Library:   HTML | PDF
Microkinetic modeling in homogeneous catalysis

Advanced Review
Maria Besora, Feliu Maseras
Published Online: Jun 01 2018
DOI:10.1002/wcms.1372

Abstract Full article on Wiley Online Library:   HTML | PDF
Material descriptors for photocatalyst/catalyst design

Advanced Review
Xijun Wang, Guozhen Zhang, Li Yang, Edward Sharman, Jun Jiang
Published Online: May 08 2018
DOI:10.1002/wcms.1369

Abstract Full article on Wiley Online Library:   HTML | PDF
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