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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

898

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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

642

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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

737

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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

622

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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

1,553

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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

186

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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

364

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Theoretical and Computational Chemistry

Working Paper

VeloxChem: GPU-accelerated Fock matrix construction enabling complex polarization propagator simulations of circular dichroism spectra of G-quadruplexes

Xin Li, Mathieu Linares, Patrick Norman

Version 1 posted 05 November 2024

138

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Theoretical and Computational Chemistry

Working Paper

Axial H-bonding Solvent Controls Inhomogeneous Spectral Broadening, Peripheral H-bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol

Christopher A. Myers, Shao-Yu Lu, Sapana Shedge, Arthur Pyuskulyan, Katherine Donahoe, Liang Shi, Christine M. Isborn

Version 1 posted 06 March 2024

208

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Theoretical and Computational Chemistry

Working Paper

Understanding Anionic Hyperporphyrins: TDDFT Calculations on Peripherally Deprotonated Meso-tetrakis(4-hydroxyphenyl)porphyrin

Jeanet Conradie, Carl Wamser, Abhik Ghosh

Version 1 posted 25 October 2024

65

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Refine Search

41 results in TDDFT in Keywords: TDDFT

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

Microscopic Theory of Plasmons in Substrate-Supported Borophene

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

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

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

Size-Dependent Errors in Real-Time Electron Density Propagation

VeloxChem: GPU-accelerated Fock matrix construction enabling complex polarization propagator simulations of circular dichroism spectra of G-quadruplexes

Axial H-bonding Solvent Controls Inhomogeneous Spectral Broadening, Peripheral H-bonding Solvent Controls Vibronic Broadening: Cresyl Violet in Methanol

Understanding Anionic Hyperporphyrins: TDDFT Calculations on Peripherally Deprotonated Meso-tetrakis(4-hydroxyphenyl)porphyrin

41 results in Keywords: TDDFT