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Updated: Dec 22, 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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局部反应描述器如何塑造与化学反应相关的潜在能量表面? 瓦伦斯债券迁移的前景

Thijs Stuyver1,2, Frank De Proft2, Paul Geerlings2

  • 1Institute of Chemistry, The Hebrew University, Jerusalem 91904, Israel.

Journal of the American Chemical Society
|May 6, 2020
PubMed
概括

密度函数理论 (DFT) 的局部反应性描述器是反应物的非局部化间接测量,解释化学反应性和区域选择性. 这种价值键 (VB) 分析揭示了这些描述符可能会失效的情况,特别是在双重反应的情况下.

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