Conceptual density functional theory: status, prospects, issues

P Geerlings, E Chamorro, PK Chattaraj… - Theoretical Chemistry …, 2020 - Springer
This paper results from a round table discussion at the CCTC2018 Conference in Changsha
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …

A new way of studying chemical reactions: a hand-in-hand URVA and QTAIM approach

S Nanayakkara, E Kraka - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
Bond formation and bond cleavage processes are central to a chemical reaction. They can
be investigated by monitoring changes in the potential energy surface (PES) or changes in …

Insights into the Mechanism of an SN2 Reaction from the Reaction Force and the Reaction Electronic Flux

S Giri, E Echegaray, PW Ayers, AS Nuñez… - The Journal of …, 2012 - ACS Publications
The mechanism of a simple SN2 reaction, viz; OH–+ CH3F= CH3OH+ F–has been studied
within the framework of reaction force and reaction electronic flux. We have computationally …

Insight into the Mechanism of the Michael Reaction

C Giraldo, S Gómez, F Weinhold… - ChemPhysChem, 2016 - Wiley Online Library
The mechanism for the nucleophilic addition step of the Michael reaction between
methanethiol as a model Michael donor and several α‐substituted methyl acrylates (X= F …

The Pauli principle and the confinement of electron pairs in a double well: Aspects of electronic bonding under pressure

T Novoa, J Contreras-García, P Fuentealba… - The Journal of …, 2019 - pubs.aip.org
It has become recently clear that chemical bonding under pressure is still lacking guiding
principles for understanding the way electrons reorganize when their volume is constrained …

Combining extrapolated electron localization functions and Berlin's binding functions for the prediction of dissociative electron attachment

C Titeca, TC Jagau, F De Proft - The Journal of Chemical Physics, 2024 - pubs.aip.org
Computational study of electronic resonances is still a very challenging topic, with the
phenomenon of dissociative electron attachment (DEA) being one of the multiple features …

[HTML][HTML] Disrupting bonding in azoles through beryllium bonds: Unexpected coordination patterns and acidity enhancement

MM Montero-Campillo, O Mó, I Alkorta… - The Journal of …, 2022 - pubs.aip.org
Although triazoles and tetrazole are amphoteric and may behave as weak acids, the latter
property can be hugely enhanced by beryllium bonds. To explain this phenomenon, the …

On the link between the reaction force constant and conceptual DFT

C Cárdenas, PW Ayers, D Chakraborty… - Journal of Molecular …, 2024 - Springer
Context The reaction force constant (κ), introduced by Professor Alejandro Toro-Labbé,
plays a pivotal role in characterizing the reaction pathway by assessing the curvature of the …

the Ehrenfest force

Y Barrera, A Kawasaki, PW Ayers… - Advances in Quantum …, 2023 - Elsevier
The state of the Ehrenfest force as a conceptual tool is espoused. Particular attention is
given to the nature of the Ehrenfest force in terms of its equivalent formulations and …

Molecular electronic topology and fragmentation onset via charge partition methods and nuclear Fukui functions: 1, 1-diamino-2, 2-dinitroethylene

T Giannerini, I Borges Jr - Journal of the Brazilian Chemical Society, 2015 - SciELO Brasil
We investigated theoretically the ground state electronic structure and the onset of molecular
fragmentation of 1, 1-diamino-2, 2-dinitroethylene (FOX-7) using density functional theory …