Variational Squeezed Davydov Ansatz for Realistic Chemical Systems with Nonlinear Vibronic Coupling.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00859
Abstract: Chemical systems normally possess strong nonlinear vibronic couplings at both zero and finite temperature. For the lowest-order quadratic couplings, here, we introduce a squeezing operator into a variational coherent-state-based method, Davydov ansatz, to simulate the… read more here.
Keywords: nonlinear vibronic; variational squeezed; davydov ansatz; chemical systems ... See more keywords
Hofmeister effect in self-organised chemical systems
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c06956
Abstract: In this work we studied the effect of spectator ions in the prototype of far-from-equilibrium self-organized chemical systems, the Belousov-Zhabotinsky (BZ) reaction. In particular, we investigated... read more here.
Keywords: self organised; chemical systems; effect self; hofmeister effect ... See more keywords
Chemical Systems Involving Two Competitive Self-Catalytic Reactions
Sign Up to like & getrecommendations! Published in 2019 at "ACS Omega"
DOI: 10.1021/acsomega.9b00133
Abstract: Self-catalytic reactions are chemical phenomena, in which a product catalyzes the reactions of substrates further to yield products. A significant amplification of product concentration occurs during the reactions in a dilute solution, which exhibit notable… read more here.
Keywords: systems involving; involving two; self catalytic; chemical systems ... See more keywords