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Updated: May 28, 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

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对密度-功能紧结方法的评估,用于模拟蛋白质分子离子对

Tyler Walker1, Van-Quan Vuong2, Stephan Irle3

  • 1Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee, Knoxville, Tennessee, USA.

Journal of computational chemistry
|February 13, 2025
PubMed
概括

长距离纠正密度功能紧密结合 (DFTB) 方法,特别是LC-DFTB2,准确地预测了离子液体离子对的能量. 这种计算化学方法显示出对理解复杂系统中的相互作用的前景.

关键词:
基准指标是指标的基准值.密度-功能紧密结合方法密度-功能紧密结合方法离子对是离子对的.电离潜力 电离潜力的电离潜力质子转移是转移质子的过程.

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