Sage Journals: Discover world-class research

Free access

Research article

First published 2017-9

Partial Potential Energy Surfaces and Their Application to Reaction Resonances

Ang-Yang Yu

Progress in Reaction Kinetics and Mechanism

Retricted access

Research article

First published 2002-8

Applications of Density Functional Theory in the Study of Organometallic Reactivity Problems

Andrea Bottoni, Fernando Bernardi, Gian Pietro Miscione

Journal of Computational Methods in Sciences and Engineering

Retricted access

Research article

First published 2016-11

Designing non-classical non-transition-metal hydrogen complexes: Theoretical prediction of Si 2 F 3 (μ 2 -H 2 )

Ioannis S.K. Kerkines, Cleanthes A. Nicolaides

Journal of Computational Methods in Sciences and Engineering

Free access

Research article

First published 2017-2

DFT Study of the Spin-Forbidden Reaction of N 2 O with CO Catalysed by Y + Ions

Yongchun Tong, Qingyun Wang, Xinjian Xu [...]

Progress in Reaction Kinetics and Mechanism

Free access

Research article

First published 2013-9

A Theoretical Study of the Mechanism and Kinetics of the Thermal Decomposition of Carbamoyl Azide

Adel Reisi-Vanani, Mohammad Izadyar

Progress in Reaction Kinetics and Mechanism

Free access

Research article

First published 2024-3

Density functional theory study of dissociative adsorption of H 2 molecules on NiTi (001) surfaces

Rizal Arifin, Ali Selamat, Retno Asih [...]

Proceedings of the Institution of Mechanical Engineers,Part N: Journal of Nanomaterials,Nanoengineering and Nanosystems

Open access

Research article

First published 2020

A [1 + 2] cycloaddition instead of usual [2 + 3] cycloaddition between the B 12 N 12 cluster and methyl azide: Potential energy surface calculations and Born–Oppenheimer molecular dynamics simulations

Parvaneh Pakravan, Seyyed Amir Siadati

Progress in Reaction Kinetics and Mechanism

Free access

Research article

First published 2015-3

“Vibrational Bonding”: A New Type of Chemical Bond is Discovered

Christopher J. Rhodes, Roderick M. Macrae

Science Progress

Retricted access

Research article

First published

Theoretical insights into the reaction mechanisms between azacyclopropenylidene and R-H (R = F,OH,NH 2,CH 3 ): An alternative approach to the formation of ketenimine

Wenxing He, Weihua Wang, Xiaojun Tan [...]

Main Group Chemistry

Free access

Research article

First published 2014-12

Towards Understanding the Role of Lewis Acid on the Regioselectivity and Mechanism for the Acetylation Reaction of 2-benzoxazolinone with Acetyl Chloride: A DFT Study

Wassila Yahia, Abdelmalek Khorief Nacereddine, Messaoud Liacha

Progress in Reaction Kinetics and Mechanism

Search results