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Updated: Jul 26, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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在大型系统中使用实时空间密度函数理论计算的预测人口分析进行化学结合

Kartick Ramakrishnan1, Sai Krishna Kishore Nori1, Seung-Cheol Lee2

  • 1Department of Computational and Data Sciences, Indian Institute of Science, Bangalore 560012, India.

Journal of chemical theory and computation
|June 20, 2023
PubMed
概括

我们使用密度函数理论 (DFT-FE) 开发了一种可扩展的计算方法,用于分析大型材料系统中的化学键. 这种方法有效地从复杂材料中提取粘合信息,帮助设计用于储存等应用的新材料.

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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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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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