Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions

V Aquilanti, ND Coutinho… - … Transactions of the …, 2017 - royalsocietypublishing.org
This article surveys the empirical information which originated both by laboratory
experiments and by computational simulations, and expands previous understanding of the …

Beyond Boltzmann–Gibbs–Shannon in physics and elsewhere

C Tsallis - Entropy, 2019 - mdpi.com
The pillars of contemporary theoretical physics are classical mechanics, Maxwell
electromagnetism, relativity, quantum mechanics, and Boltzmann–Gibbs (BG) statistical …

Atmospheric simulation chamber studies of the gas-phase photolysis of pyruvic acid

AE Reed Harris, M Cazaunau, A Gratien… - The Journal of …, 2017 - ACS Publications
Pyruvic acid is an atmospherically abundant α-keto-acid that degrades efficiently from the
troposphere via gas-phase photolysis. To explore conditions relevant to the environment, 2 …

Tropospheric Fate of Methylhydroxycarbene and the Ability of a Single Water Molecule to Efficiently Promote Its Isomerization into Acetaldehyde

S Mondal, S Sadhukhan, A Sinha… - Journal of the American …, 2024 - ACS Publications
The ultraviolet (UV) photodissociation of pyruvic acid through the absorption of solar actinic
flux generates methylhydroxycarbene (MHC) in the atmosphere. It is recognized that …

Methanol Solvation Effect on the Proton Rearrangement of Curcumin's Enol Forms: An Ab Initio Molecular Dynamics and Electronic Structure Viewpoint

LG Santin, EM Toledo, VH Carvalho-Silva… - The Journal of …, 2016 - ACS Publications
The recognition of the solvent effect on the enol–enol tautomerism in curcumin can guide the
rationalization of systems of chemical and biological interest. Although the phenomenon is …

Description of deviations from Arrhenius behavior in chemical kinetics and materials science

VH Carvalho-Silva, ND Coutinho… - AIP conference …, 2016 - pubs.aip.org
The Arrhenius law has been used successfully to describe the temperature dependence for
a considerable number of rate processes in many areas of molecular science. In order to …

Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)n molecular aggregates

SF A. Morais, KC Mundim, DAC Ferreira - Theoretical Chemistry Accounts, 2020 - Springer
The formation of (HF) n aggregates with n= 2, 3, 4, 5 and 6 and concerted proton transfer
processes in these aggregates were systematically analyzed. It was verified that, by a …

[PDF][PDF] Chemical Kinetics under Extreme Conditions: Exact, Phenomenological and First-Principles Computational Approaches

NDCYS SILVA, D DE FAZIO, SCVH CARVALHO-SILVA… - media.accademiaxl.it
Modern experimental and theoretical advances in chemical kinetics are documenting an
ample spectrum of phenomena on reactions occurring under conditions relevant for …

Comportamento não-arrhenius no rearranjo do 1, 2-h metilclorocarbeno: tunelamento quântico vs canais reativos competitivos

YS de Sousa - 2018 - search.proquest.com
Devido sua composição estrutural, os carbenos são espécies altamente reativas. Com isso,
são frequentemente observados em reações químicas na forma de intermediários reativos …

Efeitos sinérgicos da cooperatividade molecular na descrição da reatividade química

SFA Morais - 2017 - realp.unb.br
A possibilidade de investigação de reações em condições adversas tem revelado
propriedades exóticas de muitas reações, a priori, bem estabelecidas em química. Uma …