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Theoretical and Computational Chemistry

Working Paper

Ultrastrong Regulation Effect of Electric Field on Cyclo[18]carbon: Phenomenon and Essence

Tian Lu, Qinxue Chen

Version 2 posted 28 September 2020

1,110

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Physical Chemistry

Working Paper

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

Tian Lu, Qinxue Chen, Zeyu Liu

Version 2 posted 23 December 2019

7,361

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7

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Theoretical and Computational Chemistry

Working Paper

Photophysical Properties of Sulfone-Based TADF Emitters In Relation To Their Structural Properties

Aslıhan Hepguler, Pelin Ulukan, Saron Catak

Version 1 posted 04 May 2023

272

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

Tzu Yu Wang, Simon Neville, Michael Schuurman

Version 1 posted 20 June 2023

129

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Theoretical and Computational Chemistry

Working Paper

Electronic Structure Methods for Simulating Flavin’s Spectroscopy and Photophysics: Comparison of Multi-Reference, Single-Reference, and TD-DFT Methods

Mohammad Pabel Kabir, Paulami Ghosh, Samer Gozem

Version 1 posted 06 June 2024

187

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Materials Science

Working Paper

Excited-state odd-even effect in through-space interactions

Zuping Xiong, Jianyu Zhang, Jing Zhi Sun, Haoke Zhang, Ben Zhong Tang

Version 1 posted 03 July 2023

243

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Theoretical and Computational Chemistry

Working Paper

Density-based Reactivity Theory Applied to Excited States

Shubin Liu, Xiaoyan An, Wenbiao Zhang, Xin He, Meng Li, CHunying Rong

Version 1 posted 17 November 2023

148

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Materials Chemistry

Working Paper

A Computational Descriptor Analysis on Excited State Behaviours of a Series of TADF and Non-TADF Compounds

Pelin Ulukan, Ekin Esme Bas, Rengin Busra Ozek, Cansu Dal Kaynak, Antonio Monari, Viktorya Aviyente, Saron Catak

Version 1 posted 02 November 2021

553

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Physical Chemistry

Working Paper

Calculation of the ELF in the excited state with single determinant methods

Andrea Echeverri, Miguel Gallegos, Tatiana Gómez, Angél Martín Pendás, Carlos Cárdenas

Version 1 posted 19 January 2023

160

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Theoretical and Computational Chemistry

Working Paper

Low-lying excited states of natural carotenoids viewed by ab initio methods

Daniil Khokhlov, Aleksandr Belov

Version 2 posted 01 June 2022

322

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14 results in excited state in Keywords: excited state

Ultrastrong Regulation Effect of Electric Field on Cyclo[18]carbon: Phenomenon and Essence

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

Photophysical Properties of Sulfone-Based TADF Emitters In Relation To Their Structural Properties

Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach

Electronic Structure Methods for Simulating Flavin’s Spectroscopy and Photophysics: Comparison of Multi-Reference, Single-Reference, and TD-DFT Methods

Excited-state odd-even effect in through-space interactions

Density-based Reactivity Theory Applied to Excited States

A Computational Descriptor Analysis on Excited State Behaviours of a Series of TADF and Non-TADF Compounds

Calculation of the ELF in the excited state with single determinant methods

Low-lying excited states of natural carotenoids viewed by ab initio methods

14 results in Keywords: excited state