implementation of two-component time-dependent density functional theory (TURBOMOLE GmbH)
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TURBOMOLE GmbH
implementation of two-component time-dependent density functional theory
Implementation Of Two Component Time Dependent Density Functional Theory, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/time+implementation/time+dependent+density+functional+theory/pm40057848-355-8-17
Average 90 stars, based on 1 article reviews
Implementation Of Two Component Time Dependent Density Functional Theory, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/time+implementation/time+dependent+density+functional+theory/pm40057848-355-8-17
Average 90 stars, based on 1 article reviews
implementation of two-component time-dependent density functional theory - by Bioz Stars,
2026-10
90/100 stars
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other:Article Title: Direct photolysis of carbonyl compounds dissolved in cloud and fog~droplets Article Snippet: Electronic excitation energies and oscillator strengths were computed with the implementation of time-dependent Functional Assay:Article Title: Superatomic Orbitals under Spin-Orbit Coupling. Article Snippet: The Au25(SR)18 − cluster has been the poster child of success in applying the superatom complex concept and remains the most studied system of all of the monolayerprotected metal clusters.. In this Letter, we try to solve a mystery about this cluster: the low-temperature UV−vis absorption spectrum shows double peaks below 2.0 eV while simulation by scalar relativistic time-dependent density functional theory (TDDFT) shows only one peak in this region.. Using a recently implemented two-component TDDFT, we show that spin−orbit coupling (SOC) leads to those two peaks by splitting the 1P superatomic HOMO orbitals. |