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Theoretical and Computational Chemistry

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Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas-Phase and Solvents Ranging from Hexanes to Acetonitrile

James Shee, Martin Head-Gordon

Version 1 posted 23 June 2020

674

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Theoretical and Computational Chemistry

Working Paper

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

junjie yang, Zheng Pei, Jingheng Deng, Qin Wu, Yuezhi Mao, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Version 1 posted 24 August 2020

336

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1

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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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Physical Chemistry

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

Sergi Vela, Constantin Kruger, Clemence Corminboeuf

Version 1 posted 16 July 2019

606

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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

452

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Theoretical and Computational Chemistry

Working Paper

Multiscale Modeling of Electronic Spectra Including Nuclear Quantum Effects

Péter Fehér, Ádám Madarász, András Stirling

Version 2 posted 17 August 2021

395

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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

1,523

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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

728

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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

435

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Theoretical and Computational Chemistry

Working Paper

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

Juejie Yang, Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao, Qi Ou, YIhan Shao

Version 2 posted 14 March 2022

305

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39 results in TDDFT in Keywords: TDDFT

Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas-Phase and Solvents Ranging from Hexanes to Acetonitrile

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

Metal-Free Aryl Cross-Coupling Directed by Traceless Linkers

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

The Influence of Polarization on the Spectral Density

Multiscale Modeling of Electronic Spectra Including Nuclear Quantum Effects

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

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

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

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

39 results in Keywords: TDDFT