Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 14.016

Reaction Mechanisms and Catalysis

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
Yu Mao, Hai‐Feng Wang, P. Hu
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
Hypercoordinate iodine( III ) promoted reactions and catalysis: an update on current mechanistic understanding

Overview
A. Sreenithya, K. Surya, Raghavan B. Sunoj
Published Online: Jan 20 2017
DOI:10.1002/wcms.1299

Abstract Full article on Wiley Online Library:   HTML | PDF
Isomerization of sp 2 ‐hybridized carbon nanomaterials: structural transformation and topological defects of fullerene, carbon nanotube, and graphene

Advanced Review
Ziwei Xu, Zilin Liang, Feng Ding
Published Online: Sep 12 2016
DOI:10.1002/wcms.1283

Abstract Full article on Wiley Online Library:   HTML | PDF
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

Overview
Sérgio Filipe Sousa, António J. M. Ribeiro, Rui P. P. Neves, Natércia F. Brás, Nuno M. F. S. A. Cerqueira, Pedro A. Fernandes, Maria João Ramos
Published Online: Sep 01 2016
DOI:10.1002/wcms.1281

Abstract Full article on Wiley Online Library:   HTML | PDF
The promotional role of water in heterogeneous catalysis: mechanism insights from computational modeling

Advanced Review
Chun‐Ran Chang, Zheng‐Qing Huang, Jun Li
Published Online: Jun 24 2016
DOI:10.1002/wcms.1272

Abstract Full article on Wiley Online Library:   HTML | PDF
Theoretical study of crystal phase effect in heterogeneous catalysis

Advanced Review
Jin‐Xun Liu, Wei‐Xue Li
Published Online: Jun 01 2016
DOI:10.1002/wcms.1267

Abstract Full article on Wiley Online Library:   HTML | PDF
Kinetic isotope effects in chemical and biochemical reactions: physical basis and theoretical methods of calculation

Advanced Review
Àngels González‐Lafont, José M. Lluch
Published Online: May 31 2016
DOI:10.1002/wcms.1268

Abstract Full article on Wiley Online Library:   HTML | PDF
In silico engineering of graphene‐based van der Waals heterostructured nanohybrids for electronics and energy applications

Advanced Review
Aijun Du
Published Online: May 26 2016
DOI:10.1002/wcms.1266

Abstract Full article on Wiley Online Library:   HTML | PDF
Rh chemistry through the eyes of theory

Overview
Urs Gellrich, Thorsten Koslowski
Published Online: Feb 25 2016
DOI:10.1002/wcms.1250

Abstract Full article on Wiley Online Library:   HTML | PDF
Addressing the stereochemistry of complex organic molecules by density functional theory‐ NMR

Advanced Review
Alessandro Bagno, Giacomo Saielli
Published Online: Dec 17 2014
DOI:10.1002/wcms.1214

Abstract Full article on Wiley Online Library:   HTML | PDF
Characterization of pericyclic steps in the mechanisms of Gold(I) catalyzed rearrangement of alkynes

Overview
Adán González Pérez, Rosana Álvarez, Ángel R. de Lera
Published Online: Nov 12 2012
DOI:10.1002/wcms.1126

Abstract Full article on Wiley Online Library:   HTML | PDF
Understanding protein unfolding from molecular simulations

Advanced Review
Rudesh D. Toofanny, Valerie Daggett
Published Online: Jan 26 2012
DOI:10.1002/wcms.1088

Abstract Full article on Wiley Online Library:   HTML | PDF

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts