Atomic Resolution for the Energy Derivatives on the Reaction Path-Reference-Cited by-同舟云学术

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Atomic Resolution for the Energy Derivatives on the Reaction Path

Published:2016-05-23 Issue:21 Volume:120 Page:3780-3787
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Jędrzejewski Mateusz¹,Ordon Piotr²,Komorowski Ludwik¹

Affiliation:

1. Department of Physical and Quantum Chemistry, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland

2. Department of Physics and Biophysics, Wrocław University of Environmental and Life Sciences, ul. Norwida 25, 50-373 Wrocław, Poland

Funder

Ministerstwo Nauki i Szkolnictwa Wyzszego

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.6b03408

Reference39 articles.

1. Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential, and Hardness

2. The Role of Reaction Force and Chemical Potential in Characterizing the Mechanism of Double Proton Transfer in the Adenine−Uracil Complex

3. Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions

4. The reaction electronic flux: A new descriptor of the electronic activity taking place during a chemical reaction. Application to the characterization of the mechanism of the Schiff’s base formation in the Maillard reaction

5. The reaction electronic flux in chemical reactions

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1. Reaction fragility method: monitoring evolution of atoms and bonds on a reaction path;Chemical Reactivity;2023

2. A multiscale ONIOM study of the buckminsterfullerene (C60) Diels–Alder reaction: from model design to reaction path analysis;Journal of Molecular Modeling;2022-09-22

3. AMADAR: a python-based package for large scale prediction of Diels–Alder transition state geometries and IRC path analysis;Journal of Cheminformatics;2022-06-15

4. New Insights into the (A)Synchronicity of Diels–Alder Reactions: A Theoretical Study Based on the Reaction Force Analysis and Atomic Resolution of Energy Derivatives;Molecules;2022-02-25

5. Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions;ChemPhysChem;2021-08-19

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