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Updated: Jun 14, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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在自动开发的全维初始潜在能量表面上Cl + CH3CN反应的动力学

Petra Tóth1, Tímea Szűcs1, Tibor Győri1

  • 1MTA-SZTE Lendület Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary.

The Journal of chemical physics
|August 29, 2024
PubMed
概括

本研究开发了Cl + CH3CN反应的详细潜在能量表面. H-抽象通道占主导地位,反应概率和机制随着碰撞能量显著变化.

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