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6 results in Keywords: MRSF-TDDFT

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

126

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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

156

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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

240

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Theoretical and Computational Chemistry

Working Paper

Investigating the origin of Automatic Rhodopsin Modeling outliers using the microbial Gloeobacter rhodopsin as testbed

Dario Barreiro-Lage, Vincent Ledentu, Jacopo D’Ascenzi, Miquel Huix-Rotllant, Nicolas Ferré

Version 2 posted 05 November 2024

131

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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

194

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Citations

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

205

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6 results in MRSF-TDDFT in Keywords: MRSF-TDDFT

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

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

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

Investigating the origin of Automatic Rhodopsin Modeling outliers using the microbial Gloeobacter rhodopsin as testbed

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

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

6 results in Keywords: MRSF-TDDFT