On the link between the reaction force constant and conceptual DFT-Reference-Cited by-同舟云学术

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On the link between the reaction force constant and conceptual DFT

Published:2024-09-14 Issue:10 Volume:30 Page:
ISSN:1610-2940
Container-title:Journal of Molecular Modeling
language:en
Short-container-title:J Mol Model

Author:

Cárdenas Carlos,Ayers Paul W.,Chakraborty Debajit,Gómez Tatiana,Echeverri Andrea,Munoz Francisco,Fuentealba Patricio

Funder

Fondo Nacional de Desarrollo Científico y Tecnológico

Centro para el Desarrollo de la Nanociencia y la Nanotecnología

Canadian Network for Research and Innovation in Machining Technology, Natural Sciences and Engineering Research Council of Canada

Publisher

Springer Science and Business Media LLC

Link

https://link.springer.com/content/pdf/10.1007/s00894-024-06137-2.pdf

Reference98 articles.

1. Nalewajski RF (2006) Probing the interplay between electronic and geometric degrees of freedom in molecules and reactive systems. Adv Quantum Chem 51:235–305

2. Liu PH, Hunt KLC (1994) Force balance and force relay in molecular-interactions - an analysis based on nonlocal polarizability densities. J Chem Phys 100:2800–2807

3. Nakatsuji H (1973) Electrostatic force theory for a molecule and interacting molecules.1. concept and illustrative applications. J Am Chem Soc 95:345–353

4. Nakatsuji H (1974) Common nature of the electron cloud of a system undergoing change in nuclear configuration. J Am Chem Soc 96:24–30

5. Baekelandt BG (1996) The nuclear Fukui function and Berlin’s binding function in density functional theory. J Chem Phys 105:4664–4667

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