The sudden vector projection model for reactivity: Mode specificity and bond selectivity made simple
Conspectus Mode specificity is defined by the differences in reactivity due to excitations in
various reactant modes, while bond selectivity refers to selective bond breaking in a …
various reactant modes, while bond selectivity refers to selective bond breaking in a …
Recent advances in quantum dynamics of bimolecular reactions
DH Zhang, H Guo - Annual review of physical chemistry, 2016 - annualreviews.org
In this review, we survey the latest advances in theoretical understanding of bimolecular
reaction dynamics in the past decade. The remarkable recent progress in this field has been …
reaction dynamics in the past decade. The remarkable recent progress in this field has been …
Permutation invariant polynomial neural network approach to fitting potential energy surfaces
A simple, general, and rigorous scheme for adapting permutation symmetry in molecular
systems is proposed and tested for fitting global potential energy surfaces using neural …
systems is proposed and tested for fitting global potential energy surfaces using neural …
Vibrationally promoted dissociation of water on Ni (111)
Water dissociation on transition-metal catalysts is an important step in steam reforming and
the water-gas shift reaction. To probe the effect of translational and vibrational activation on …
the water-gas shift reaction. To probe the effect of translational and vibrational activation on …
Advances and new challenges to bimolecular reaction dynamics theory
Dynamics of bimolecular reactions in the gas phase are of foundational importance in
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …
Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity
Dissociative chemisorption is the initial and often rate-limiting step in many heterogeneous
processes. As a result, an in-depth understanding of the reaction dynamics of such …
processes. As a result, an in-depth understanding of the reaction dynamics of such …
Intramolecular vibrational energy redistribution and the quantum ergodicity transition: a phase space perspective
S Karmakar, S Keshavamurthy - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
Intramolecular vibrational energy redistribution (IVR) impacts the dynamics of reactions in a
profound way. Theoretical and experimental studies are increasingly indicating that …
profound way. Theoretical and experimental studies are increasingly indicating that …
Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H2O (X = H, F, O(3P), and Cl) Reactions
The ability to predict mode/bond selectivity and energy disposal is of central importance for
controlling chemical reactions. We argue that the transition state plays a critical role in state …
controlling chemical reactions. We argue that the transition state plays a critical role in state …
Dissociative chemisorption of methane on Ni and Pt surfaces: mode-specific chemistry and the effects of lattice motion
The dissociative chemisorption of methane on metal surfaces is of great practical and
fundamental interest. Not only is it the rate-limiting step in the steam re-forming of natural …
fundamental interest. Not only is it the rate-limiting step in the steam re-forming of natural …
Recent advances in quantum scattering calculations on polyatomic bimolecular reactions
B Fu, X Shan, DH Zhang, DC Clary - Chemical Society Reviews, 2017 - pubs.rsc.org
This review surveys quantum scattering calculations on chemical reactions of polyatomic
molecules in the gas phase published in the last ten years. These calculations are useful …
molecules in the gas phase published in the last ten years. These calculations are useful …