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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

451

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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

627

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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

605

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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

1,521

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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

656

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Polymer Science

Working Paper

Tailored Charge Transfer Kinetics in Organic Radical Batteries – A Joint Synthetic-Theoretical Approach

Clara Zens, Christian Friebe, Ulrich S. Schubert, Martin Richter, Stephan Kupfer

Version 1 posted 01 September 2022

212

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2

Citations

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

727

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Theoretical and Computational Chemistry

Working Paper

libkrylov, a Modular Open-Source Software Library for Extremely Large On-the-Fly Matrix Computations

Dmitrij Rappoport, Samuel Bekoe, Luke Nambi Mohanam, Scott Le, Naje' George, Filipp Furche

Version 2 posted 05 December 2022

321

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Physical Chemistry

Working Paper

A Practice-Oriented Benchmark Strategy to Predict the UV-Vis Spectra of Organic Photocatalysts

Péter Pál Fehér, Ádám Madarász, András Stirling

Version 3 posted 25 November 2022

759

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Nanoscience

Working Paper

Size and Composition Dependent Electronic, Structural and Optical Properties of Transition Metal Dichalcogenide Nanoflakes

Paresh Rout, Vignesh Balaji, Nesta Benno, Shalini Tomar, Varadharajan Srinivasan

Version 1 posted 19 January 2023

164

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Refine Search

39 results in TDDFT in Keywords: TDDFT

The Influence of Polarization on the Spectral Density

Microscopic Theory of Plasmons in Substrate-Supported Borophene

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

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

Tailored Charge Transfer Kinetics in Organic Radical Batteries – A Joint Synthetic-Theoretical Approach

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

libkrylov, a Modular Open-Source Software Library for Extremely Large On-the-Fly Matrix Computations

A Practice-Oriented Benchmark Strategy to Predict the UV-Vis Spectra of Organic Photocatalysts

Size and Composition Dependent Electronic, Structural and Optical Properties of Transition Metal Dichalcogenide Nanoflakes

39 results in Keywords: TDDFT