Search

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

7,520

Downloads

7

Citations

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

1,133

Downloads

Catalysis

Working Paper

Energetic basis of excited-state enzyme design and function

Chi-Yun Lin, Matthew Romei, Irimpan Mathews, Steven Boxer

Version 2 posted 22 November 2021

505

Downloads

Physical Chemistry

Working Paper

Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC(2) models

Ahmed Shaalan Alag, Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay

Version 2 posted 29 September 2022

298

Downloads

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

337

Downloads

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

170

Downloads

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

283

Downloads

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

569

Downloads

Physical Chemistry

Working Paper

Silver cation-mediated dual-emissive Au–Ag bimetallic nanoclusters for pH ratiometric sensing

Po Peng, Liu-Xi Zheng, Pan-Yue Wang, Jia-Feng Zhou, Meng Ding, Hao-Di Sun, Bing-Qian Shan, kun zhang

Version 1 posted 22 July 2021

148

Downloads

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

215

Downloads

Refine Search

15 results in excited state in Keywords: excited state

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

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

Energetic basis of excited-state enzyme design and function

Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC(2) models

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

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

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

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

Silver cation-mediated dual-emissive Au–Ag bimetallic nanoclusters for pH ratiometric sensing

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

15 results in Keywords: excited state