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Theoretical and Computational Chemistry

Working Paper

Time-dependent density functional theory for x-ray absorption spectra: Comparing the real-time approach to linear response

John Herbert, Ying Zhu, Bushra Alam, Avik Ojha

Version 2 posted 19 June 2023

795

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Theoretical and Computational Chemistry

Working Paper

The Influence of Polarization on the Spectral Density

Tim Zuehlsdorff, Hanbo Hong, Liang Shi, Christine Isborn

Version 1 posted 06 November 2019

447

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Inorganic Chemistry

Working Paper

Revisiting the Dependence of Cu K-Edge X-Ray Absorption Spectra on Oxidation State and Coordination Environment

Julian Rudolph, Christoph R. Jacob

Version 2 posted 03 July 2018

1,493

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Organic Chemistry

Working Paper

Metal-Free Aryl Cross-Coupling Directed by Traceless Linkers

Veit G. Haensch, Toni Neuwirth, Johannes Steinmetzer, Florian Kloss, Rainer Beckert, Stefanie Gräfe, Stephan Kupfer, Christian Hertweck

Version 1 posted 08 July 2019

648

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Theoretical and Computational Chemistry

Working Paper

Does the Exchange-Correlation Kernel ƒxc Have a Very Long-Ranged Dependence on the Groundstate Electron Density?

John F. Dobson, Janos G. Angyan, Tim Gould

Version 1 posted 15 June 2018

724

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Physical Chemistry

Working Paper

Exploring the Chemical Space in Search for Improved Azoheteroarene-Based Photoswitches

Sergi Vela, Constantin Kruger, Clemence Corminboeuf

Version 1 posted 16 July 2019

599

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Nanoscience

Working Paper

Microscopic Theory of Plasmons in Substrate-Supported Borophene

Anubhab Haldar, Cristian Cortes, Pierre Darancet, Sahar SHARIFZADEH

Version 1 posted 16 March 2020

616

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Theoretical and Computational Chemistry

Working Paper

Size-Dependent Errors in Real-Time Electron Density Propagation

Karnamohit Ranka, Christine M. Isborn

Version 3 posted 17 January 2023

282

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Physical Chemistry

Working Paper

Degenerate and Non-Degenerate Two-Photon Absorption of Coumarin Dyes

Ismael A. Elayan, Alex Brown

Version 2 posted 09 February 2023

271

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Physical Chemistry

Working Paper

Theoretical Study of Stability, Structure, and Optical Spectra of Ultra-Small Silver Clusters Using Density Functional Theory

Mohsen Farshad, Duwage Perera, jayendran Rasaiah

Version 1 posted 24 November 2020

425

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36 results in TDDFT in Keywords: TDDFT

Time-dependent density functional theory for x-ray absorption spectra: Comparing the real-time approach to linear response

The Influence of Polarization on the Spectral Density

Revisiting the Dependence of Cu K-Edge X-Ray Absorption Spectra on Oxidation State and Coordination Environment

Metal-Free Aryl Cross-Coupling Directed by Traceless Linkers

Does the Exchange-Correlation Kernel ƒxc Have a Very Long-Ranged Dependence on the Groundstate Electron Density?

Exploring the Chemical Space in Search for Improved Azoheteroarene-Based Photoswitches

Microscopic Theory of Plasmons in Substrate-Supported Borophene

Size-Dependent Errors in Real-Time Electron Density Propagation

Degenerate and Non-Degenerate Two-Photon Absorption of Coumarin Dyes

Theoretical Study of Stability, Structure, and Optical Spectra of Ultra-Small Silver Clusters Using Density Functional Theory

36 results in Keywords: TDDFT