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Updated: Jun 19, 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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对于O + H2和O + D2反应的速率系数:环聚合物分子动力学如何解释道化

Marta Menéndez1, Anzhela Veselinova2, Alexandre Zanchet3

  • 1Departamento de Química Física, Unidad Asociada CSIC, Universidad Complutense de Madrid, 28040 Madrid, Spain. aoiz@ucm.es.

Physical chemistry chemical physics : PCCP
|July 24, 2024
PubMed
概括

量子计算显示使用环聚合物分子动力学 (RPMD) 和时间独立量子力学 (TI QM) 的O + D2反应动力学具有很好的一致性. RPMD准确地捕捉了在较低温度下对O + H2反应动态至关重要的道效应.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method05:51

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All ortho–para directors, excluding halogens, are activating groups. These groups donate electrons to the ring, making the ring carbons electron-rich. Consequently, the reactivity of the aromatic ring towards electrophilic substitution increases. For instance, the nitration of anisole is about 10,000 times faster than the nitration of benzene. The electron-donating effect of the methoxy group in anisole activates the ortho and para positions on the ring and stabilizes the corresponding...
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