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Updated: Jun 7, 2025

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

Published on: April 12, 2019

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表面跳跃中的非adiabatic合与紧密结合密度的功能理论:分子电机的案例

Gonzalo Díaz Mirón1, Carlos R Lien-Medrano2, Debarshi Banerjee1,3

  • 1Condensed Matter and Statistical Physics, The Abdus Salam International Centre for Theoretical Physics, 34151 Trieste, Italy.

Journal of chemical theory and computation
|November 20, 2024
PubMed
概括

本研究介绍了一种有效的计算方法,用于模拟分子光相互作用,使用轨迹表面跳跃与密度功能紧密结合 (DFTB). 经过验证的方法准确地模拟了分子电机等复杂系统中的光物理过程.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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