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Updated: Jun 29, 2025

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

Published on: May 27, 2020

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由密度函数近似引起的虚假振荡:谁是罪祸首? 交换还是相关性?

Sebastian P Sitkiewicz1,2, Rubén R Ferradás1, Eloy Ramos-Cordoba1,3,4,5

  • 1Donostia International Physics Center (DIPC), Donostia 20018, Euskadi, Spain.

Journal of chemical theory and computation
|April 3, 2024
PubMed
概括

不同密度函数近似 (DFAs) 由于虚假振荡,可能导致振动光谱学中的错误. 本研究确定了这些波动在交换相关元件的起源,指导开发更准确的DFAs.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA

Published on: July 9, 2021

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Stability is an important concept in oscillation. If an equilibrium point is stable, a slight disturbance of an object that is initially at the stable equilibrium point will cause the object to oscillate around that point. For an unstable equilibrium point, if the object is disturbed slightly, it will not return to the equilibrium point. There are three conditions for equilibrium points—stable, unstable, and half-stable. A half-stable equilibrium point is also unstable, but is named so...
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