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. II. Four-atom systems
A rigorous, general, and simple method to fit global and permutation invariant potential
energy surfaces (PESs) using neural networks (NNs) is discussed. This so-called …
energy surfaces (PESs) using neural networks (NNs) is discussed. This so-called …
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 …
Highly Regioselective Cyclodehydrogenation of Diphenylporphyrin on Metal Surfaces
Y Zhang, J Lu, H Zhou, G Zhang, Z Ruan, Y Zhang… - ACS …, 2023 - ACS Publications
Exploring the effect of porphin tautomerism on the regioselectivity of its derivatives is a big
challenge, which is significant for the development and application of porphyrin drugs. In this …
challenge, which is significant for the development and application of porphyrin drugs. In this …
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 …
Vibrational control of bimolecular reactions with methane by mode, bond, and stereo selectivity
K Liu - Annual review of physical chemistry, 2016 - annualreviews.org
Vibrational motions of a polyatomic molecule are multifold and can be as simple as stretches
or bends or as complex as concerted motions of many atoms. Different modes of excitation …
or bends or as complex as concerted motions of many atoms. Different modes of excitation …
From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions
We survey the recent advances in theoretical understanding of quantum state resolved
dynamics, using the title reactions as examples. It is shown that the progress was made …
dynamics, using the title reactions as examples. It is shown that the progress was made …