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Research article

First published 2011-2

A Dft Study of Styrene Polymerization using Neutral (2Z,4E)-4-(Methylimino)Pent-2-En-2-Ol Nickel(Ii)

Shuxian Yu, Sanguo Hong, Yiwang Chen [...]

Progress in Reaction Kinetics and Mechanism

Open access

Research article

First published 2024-11-25

Estimating reaction barriers with deep reinforcement learning 1

Adittya Pal

Data Science

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Research article

First published 2000-7

Recent Developments in Dispersive Kinetics

Andrzej Plonka

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2013-12

Theoretical study of a reaction mechanism of tropospheric interest: CH 3 CH 2 F + OH

Hongliang Wang, Bingxing Wang, Bingli Wang [...]

Progress in Reaction Kinetics and Mechanism

Retricted access

Letter

First published 2017-2

Nudged elastic band method and density functional theory calculation for finding a local minimum energy pathway of p -benzoquinone and phenol fragmentation in mass spectrometry

Natsuhiko Sugimura, Yoko Igarashi, Reiko Aoyama [...]

European Journal of Mass Spectrometry

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Research article

First published 2007-7

Theoretical Study of Kinetics and Mechanism of Reactions of Hydroxylamine and Amineoxide Anion with Methyl Iodide in Gas and Aqueous Phases

M. Haqghu, M. Irani, M. R. Gholami

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2009-1

Switching between OPTX and PBE exchange functionals

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2016-6

A computational study on the reaction mechanism of neutral phenol with formaldehyde in aqueous solution

Ming Cao, Taohong Li, Zhigang Wu [...]

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2014-6

Specific Solvation Effects on the Formation of Urea Anion in Alkaline Solution

Taohong Li, Hui Wang, Jiankun Liang [...]

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2002-8

Reactivity and kinetics of polyaromatic hydrocarbons in elementary radical reactions

V. Van Speybroeck, K. Hemelsoet, M. Waroquier [...]

Journal of Computational Methods in Sciences and Engineering

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