Quantum dynamics of complex-forming bimolecular reactions

H Guo - International Reviews in Physical Chemistry, 2012 - Taylor & Francis
Many gas-phase chemical reactions proceed via reaction intermediates, supported by
potential wells. The characteristics of such complex-forming reactions differ drastically from …

Microdynamics of biomass steam gasification: A review

X Zou, M Zhai, G Liu, L Guo, Y Zhang… - Energy Conversion and …, 2024 - Elsevier
Biomass as a zero-carbon fuel plays a pivotal role in global sustainable energy
development. Among diverse biomass-based energy utilization methods, biomass steam …

Advances and new challenges to bimolecular reaction dynamics theory

J Li, B Zhao, D Xie, H Guo - The Journal of Physical Chemistry …, 2020 - ACS Publications
Dynamics of bimolecular reactions in the gas phase are of foundational importance in
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …

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 …

Reconsideration of the excited-state double proton transfer (ESDPT) in 2-aminopyridine/acid systems: role of the intermolecular hydrogen bonding in excited states

S Chai, GJ Zhao, P Song, SQ Yang, JY Liu… - Physical Chemistry …, 2009 - pubs.rsc.org
In the present work, the excited-state double proton transfer (ESDPT) in 2-aminopyridine
(2AP)/acid systems has been reconsidered using the combined experimental and …

Ab initio potential energy surfaces and quantum dynamics for polyatomic bimolecular reactions

B Fu, DH Zhang - Journal of Chemical Theory and Computation, 2018 - ACS Publications
There has been great progress in the development of potential energy surfaces (PESs) and
quantum dynamics calculations in the gas phase. The establishment of a fitting procedure …

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 …

From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions

J Li, B Jiang, H Song, J Ma, B Zhao… - The Journal of …, 2015 - ACS Publications
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 …

Crossed beam polyatomic reaction dynamics: recent advances and new insights

H Pan, K Liu, A Caracciolo… - Chemical Society Reviews, 2017 - pubs.rsc.org
Over the past ten years or so, great advances in our understanding of the dynamics of
elementary (bimolecular) polyatomic reactions in the gas-phase have occurred. This has …

Intersystem crossing and dynamics in O(3P) + C2H4 multichannel reaction: Experiment validates theory

B Fu, YC Han, JM Bowman… - Proceedings of the …, 2012 - National Acad Sciences
The O (3P)+ C2H4 reaction, of importance in combustion and atmospheric chemistry, stands
out as a paradigm reaction involving triplet-and singlet-state potential energy surfaces …