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Updated: Jan 22, 2026

A Technical Guide for Performing Spectroscopic Measurements on Metal-Organic Frameworks

A Technical Guide for Performing Spectroscopic Measurements on Metal-Organic Frameworks

Published on: April 28, 2023

高圧環境下における励起状態のための線形応答GOSTSHYP/COSMOフレームワーク

Ansgar Pausch¹

¹Theoretical Chemistry, Vrije Universiteit Amsterdam, 1081HV Amsterdam, The Netherlands.

The journal of physical chemistry letters

|January 20, 2026

Abstract:

In this letter, the effects of pressure on excited states are modeled with Kohn-Sham density functional theory. Environmental effects are described through a combination of GOSTSHYP and COSMO, and a consistent linear response approach is derived here and implemented into the Turbomole program suite. This allows for ab initio investigations on pressure-induced effects on excited states, and the formalism can in principle be used for any response property. Aromatic hydrocarbons under pressure in both nonpolar and polar solvents are studied, yielding very good agreement with experiments, even for well-known anomalous effects such as those found in azulene.

キーワード:

密度汎関数理論励起状態圧力効果線形応答理論溶媒効果芳香族炭化水素分光法量子化学計算化学

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Assessing Primary Motor Cortex Excitability and Excitability Modulation by Pairing Transcranial Magnetic Stimulation with Electromyography

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