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 …
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 …
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 …
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 …
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 …
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 …
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 …
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 …
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 …