Recent Advances in Quantum Dynamics of Bimolecular Reactions
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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 driven by more accurate and efficient ab initio electronic structure theory, effective potential-energy surface fitting techniques, and novel quantum scattering algorithms. Quantum mechanical characterization of bimolecular reactions continues to uncover interesting dynamical phenomena in atom-diatom reactions and beyond, reaching an unprecedented level of sophistication. In tandem with experimental explorations, these theoretical developments have greatly advanced our understanding of key issues in reaction dynamics, such as microscopic reaction mechanisms, mode specificity, product energy disposal, influence of reactive resonances, and nonadiabatic effects.
Kroes G, Meyer J Chem Sci. 2024; 16(2):480-506.
PMID: 39640030 PMC: 11616778. DOI: 10.1039/d4sc06004k.
Imaging Resonance Effects in C + H Collisions Using a Zeeman Decelerator.
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PMID: 38640083 PMC: 11071073. DOI: 10.1021/acs.jpclett.3c03379.
Accurate fundamental invariant-neural network representation of potential energy surfaces.
Fu B, Zhang D Natl Sci Rev. 2024; 10(12):nwad321.
PMID: 38274241 PMC: 10808953. DOI: 10.1093/nsr/nwad321.
Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals.
Powell A, Gerrits N, Tchakoua T, Somers M, Busnengo H, Meyer J J Phys Chem Lett. 2024; 15(1):307-315.
PMID: 38169287 PMC: 10788952. DOI: 10.1021/acs.jpclett.3c02972.
Theoretical Insights into the Dynamics of Gas-Phase Bimolecular Reactions with Submerged Barriers.
Song H, Guo H ACS Phys Chem Au. 2023; 3(5):406-418.
PMID: 37780541 PMC: 10540288. DOI: 10.1021/acsphyschemau.3c00009.