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9 results in Authors: Cheol-Ho Choi

Theoretical and Computational Chemistry

Working Paper

Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT

Woojin Park, Alireza Lashkaripour, Konstantin Komarov, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi

Version 1 posted 20 May 2024

100

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Theoretical and Computational Chemistry

Working Paper

Doubly Tuned Exchange-Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

Konstantin Komarov, Woojin Park, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi

Version 1 posted 14 August 2023

218

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Citations

Theoretical and Computational Chemistry

Working Paper

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy

Woojin Park, Marc Alías-Rodríguez, Daeheum Cho, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi

Version 1 posted 17 June 2022

293

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Citations

Theoretical and Computational Chemistry

Working Paper

Accurate Spin-Orbit Coupling and Intersystem Crossing by Relativistic Mixed-Reference Spin-Flip (MRSF)-TDDFT

Konstantin Komarov, Woojin Park, Seunghoon Lee, Tao Zeng, Cheol-Ho Choi

Version 1 posted 25 October 2022

248

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Theoretical and Computational Chemistry

Working Paper

Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

Miquel Huix-Rotllant, Karno Schwinn, Vladimir Pomogaev, Maryam Farmani, Nicolas Ferre, Seunghoon Lee, Cheol Ho Choi

Version 1 posted 01 December 2022

164

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Theoretical and Computational Chemistry

Working Paper

OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-source Ecosystem

Vladimir Mironov, Konstantin Komarov, Jingbai Li, Igor Gerasimov, Hiroya Nakata, Mohsen Mazaheri, Kazuya Ishimura, Woojin Park, Alireza Lashkaripour, Minseok Oh, Miquel Huix-Rotllant, Seunghoon Lee, Cheol Ho Choi

Version 1 posted 26 August 2024

256

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Theoretical and Computational Chemistry

Working Paper

Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-Dependent Density-Functional Theory

Marc ALÍAS RODRÍGUEZ, Simone Bonfrate, Woojin Park, Nicolas Ferré, Cheol Ho Choi, Miquel Huix-Rotllant

Version 2 posted 19 September 2023

576

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Theoretical and Computational Chemistry

Working Paper

UMRSF-TDDFT: Unrestricted Mixed-Reference Spin-Flip-TDDFT

Konstantin Komarov, Minseok Oh, Hiroya Nakata, Seunghoon Lee, Cheol Ho Choi

Version 1 posted 16 July 2024

145

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Theoretical and Computational Chemistry

Working Paper

Assessment of free energies from electrostatic embedding density functional tight binding-based/molecular mechanics in periodic boundary conditions

Simone Bonfrate, Woojin Park, Dulce Trejo-Zamora, Nicolas Ferré, Cheol Ho Choi, Miquel Huix-Rotllant

Version 1 posted 07 October 2024

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9 results in Cheol-Ho Choi in Authors: Cheol-Ho Choi

Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT

Doubly Tuned Exchange-Correlation Functionals for Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy

Accurate Spin-Orbit Coupling and Intersystem Crossing by Relativistic Mixed-Reference Spin-Flip (MRSF)-TDDFT

Photochemistry of thymine in solution and DNA revealed by an electrostatic embedding QM/MM combined with mixed-reference spin-flip TDDFT

OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-source Ecosystem

Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-Dependent Density-Functional Theory

UMRSF-TDDFT: Unrestricted Mixed-Reference Spin-Flip-TDDFT

Assessment of free energies from electrostatic embedding density functional tight binding-based/molecular mechanics in periodic boundary conditions

9 results in Authors: Cheol-Ho Choi