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Full-dimensional coupled-channel statistical approach to atom-triatom systems and applications to H/D + O reaction.
J Comput Chem
December 2024
Department of Chemistry and Chemical Biology, Center for Computational Chemistry, University of New Mexico, Albuquerque, New Mexico, USA.
The statistical quantum model (SQM), which assumes that the reactivity is controlled by entrance/exit channel quantum capture probabilities, is well suited for chemical reactions with a long-lived intermediate complex. In this work, a time-independent coupled-channel implementation of the SQM approach is developed for atom-triatom systems in full dimensionality. As SQM treats the capture dynamics quantum mechanically, it is capable of handling quantum effects such as tunneling.
View Article and Find Full Text PDFPassing Behavior of Oligonucleotides through a Stacked DNA Nanochannel with Featured Path Design.
J Am Chem Soc
June 2024
Institute of Molecular Medicine and Shanghai Key Laboratory for Nucleic Acid Chemistry and Nanomedicine, State Key Laboratory of Oncogenes and Related Genes, Renji Hospital, School of Medicine, Shanghai Jiao Tong University, Shanghai 200127, China.
DNA nanotechnology has emerged as a useful tool for constructing artificial channels penetrating the lipid bilayer. In this work, we introduce a stacked DNA origami nanochannel device characterized by a width-variable pathway, consisting of narrow entrance and exit channels coupled with a wide, modifiable lumen. This design modulates the translocation behavior of oligonucleotides, revealing distinct stages of signal patterns in the recorded current traces.
View Article and Find Full Text PDFTransition-state theory reexamined.
Phys Rev E
March 2024
Max-Planck-Institut für Kernphysik, Saupfercheckweg 1, D-69117 Heidelberg, Germany.
Two quantum systems, each described as a random-matrix ensemble, are coupled to each other via a number of transition states. Each system is strongly coupled to a large number of channels. The average transmission probability is the product of three factors describing, respectively, formation of the first system from the entrance channel, decay of the second system through the exit channel, and transport through the transition states.
View Article and Find Full Text PDFStudy on Formation of Interstellar CH from Reactions C + CH and CH + CH.
J Phys Chem A
January 2024
National Synchrotron Radiation Research Center (NSRRC), 101 Hsin-Ann Road, Hsinchu Science Park, Hsinchu 300092, Taiwan.
We interrogated CH produced from reactions C + CH/CH + CH → CH + H using both translational and photoionization spectroscopy. Reactants CH, CH, C, and CH were synthesized in two crossed beams of 1% CH/He ignited by pulsed high-voltage discharge. The individual contributions of reactions C + CH and CH + CH to product CH were evaluated as 17:83 from reactant concentrations in both molecular beams.
View Article and Find Full Text PDFReaction mechanism - explored with the unified reaction valley approach.
Chem Commun (Camb)
June 2023
Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University, 3215 Daniel Ave, Dallas, TX 75275-0314, USA.
One of the ultimate goals of chemistry is to understand and manipulate chemical reactions, which implies the ability to monitor the reaction and its underlying mechanism at an atomic scale. In this article, we introduce the Unified Reaction Valley Approach (URVA) as a tool for elucidating reaction mechanisms, complementing existing computational procedures. URVA combines the concept of the potential energy surface with vibrational spectroscopy and describes a chemical reaction the reaction path and the surrounding reaction valley traced out by the reacting species on the potential energy surface on their way from the entrance to the exit channel, where the products are located.
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