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Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions
This article surveys the empirical information which originated both by laboratory
experiments and by computational simulations, and expands previous understanding of the …
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 …
molecular events, including chemical reactivity in the ultimate quantum regime. The …
The rate of the F+ H2 reaction at very low temperatures
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 …
(~ 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 …
To account for frequently documented low-temperature deviations from Arrhenius rate law,
the proposed expansion of inverse activation energy against inverse temperature is shown …
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
The OH+ HBr→ H2O+ Br reaction, prototypical of halogen-atom liberating processes
relevant to mechanisms for atmospheric ozone destruction, attracted frequent attention of …
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
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) …
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
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 …
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
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 …
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
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 …
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
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 …
experimentally: its kinetics has manifested an unusual anti-Arrhenius behavior, namely, a …