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 …

[HTML][HTML] Perspective: Ultracold molecules and the dawn of cold controlled chemistry

N Balakrishnan - The Journal of chemical physics, 2016 - pubs.aip.org
Ultracold molecules offer unprecedented opportunities for the controlled interrogation of
molecular events, including chemical reactivity in the ultimate quantum regime. The …

The rate of the F+ H2 reaction at very low temperatures

M Tizniti, SD Le Picard, F Lique, C Berteloite… - Nature …, 2014 - nature.com
Abstract The prototypical F+ H 2→ HF+ H reaction possesses a substantial energetic barrier
(~ 800 K) and might therefore be expected to slow to a negligible rate at low temperatures. It …

[HTML][HTML] Uniform description of non-Arrhenius temperature dependence of reaction rates, and a heuristic criterion for quantum tunneling vs classical non-extensive …

VHC Silva, V Aquilanti, HCB de Oliveira… - Chemical Physics …, 2013 - Elsevier
To account for frequently documented low-temperature deviations from Arrhenius rate law,
the proposed expansion of inverse activation energy against inverse temperature is shown …

Stereodynamical origin of anti-arrhenius kinetics: negative activation energy and roaming for a four-atom reaction

ND Coutinho, VHC Silva, HCB de Oliveira… - The Journal of …, 2015 - ACS Publications
The OH+ HBr→ H2O+ Br reaction, prototypical of halogen-atom liberating processes
relevant to mechanisms for atmospheric ozone destruction, attracted frequent attention of …

Mechanochemical processing of highly conducting organic/inorganic composites exhibiting spin crossover–induced memory effect in their transport properties

D Nieto‐Castro, FA Garcés‐Pineda… - Advanced Functional …, 2021 - Wiley Online Library
Bistable multifunctional materials have great potential in a large variety of devices, from
sensors to information units. However, the direct exploitation of spin crossover (SCO) …

Deformed transition‐state theory: Deviation from A rrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regime

VH Carvalho‐Silva, V Aquilanti… - Journal of …, 2017 - Wiley Online Library
A formulation is presented for the application of tools from quantum chemistry and transition‐
state theory to phenomenologically cover cases where reaction rates deviate from Arrhenius …

[HTML][HTML] “Transitivity”: a code for computing kinetic and related parameters in chemical transformations and transport phenomena

HG Machado, FO Sanches-Neto, ND Coutinho… - Molecules, 2019 - mdpi.com
The Transitivity function, defined in terms of the reciprocal of the apparent activation energy,
measures the propensity for a reaction to proceed and can provide a tool for implementing …

Quantum Dynamics and Kinetics of the F + H2 and F + D2 Reactions at Low and Ultra-Low Temperatures

D De Fazio, V Aquilanti, S Cavalli - Frontiers in Chemistry, 2019 - frontiersin.org
Integral cross sections and rate constants for the prototypical chemical reactions of the
fluorine atom with molecular hydrogen and deuterium have been calculated over a wide …

Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born–Oppenheimer Molecular Dynamics for OH + HBr

ND Coutinho, V Aquilanti, VHC Silva… - The Journal of …, 2016 - ACS Publications
Among four-atom processes, the reaction OH+ HBr→ H2O+ Br is one of the most studied
experimentally: its kinetics has manifested an unusual anti-Arrhenius behavior, namely, a …