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WIREs Comput Mol Sci
Impact Factor: 16.778

Reaction Mechanisms and Catalysis

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Atomistic modeling of electrocatalysis: Are we there yet?

Overview
Nawras Abidi, Kang Rui Garrick Lim, Zhi Wei Seh, Stephan N. Steinmann
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
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
Rajeev Prabhakar, Thomas J. Paul, Leonardo F. Serafim, Gaurav Sharma, Vindi M. Jayasinghe‐Arachchige, Qiaoyu Hu
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
Josefredo R. Pliego, Jose M. Riveros
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
Thijs Stuyver, David Danovich, Jyothish Joy, Sason Shaik
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
Anastassia N. Alexandrova, Borna Zandkarimi
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
Yuanyue Liu, Yujin Ji, Jianjian Shi, Xunhua Zhao
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
Yafei Li, Xiaorong Zhu
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
Pedro Manuel Azevedo Alexandrino Fernandes, Maria João Ribeiro Nunes Ramos, Cátia Daniela dos Santos Moreira
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
Nisanth N. Nair, Shalini Awasthi
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
Feliu Maseras, Maria Besora
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
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
Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations

Advanced Review
P. Hu, Hai‐Feng Wang, Yu Mao
Published Online: Jun 05 2017
DOI:10.1002/wcms.1321

Abstract Full article on Wiley Online Library:   HTML | PDF
Recent advances in the prediction of non‐CYP450‐mediated drug metabolism

Advanced Review
Vaibhav A. Dixit, L. Arun Lal, Simran R. Agrawal
Published Online: Jun 02 2017
DOI:10.1002/wcms.1323

Abstract Full article on Wiley Online Library:   HTML | PDF
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