MRSF-TDDFT
DOI Extended Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Charge-Transfer State
M. Oh, N. Kim, Y. Jung, C. H. Choi, and S. Lee
J. Chem. Theory Comput., 2026
Publications
OpenQP and lab research outputs.
Recent publications from the OpenQP, Open Quantum, and KNU research ecosystem, led by the newest work first.
Selected publications
Dynamics
DOI Nonadiabatic Dynamics of Uracil in Aqueous Solution from QM/MM in Periodic Boundary Conditions Combined with Mixed-Reference Spin-Flip TDDFT
S. Bonfrate, W. Park, M. Mazaherifar, N. Ferre, C. H. Choi, and M. Huix-Rotllant
ChemRxiv, 2026
Dynamics
DOI Oxidation-State-Controlled Janus Behavior in Eumelanin: Nonadiabatic Branching between Photoprotection and Photoreactivity
M. Farmani and C. H. Choi
J. Phys. Chem. Lett. 2026, 17, 6284-6290
XAS
DOI Benchmarking Core-Level X-ray Absorption with MRSF-TDDFT, RASPT2, and Stochastic GAS Using the XABOOM Set
M. Alias-Rodriguez, F. Montorsi, W. Park, O. Weser, L. Bonfirraro, A. Nenov, M. Garavelli, and C. H. Choi
ChemRxiv, 2026
UMRSF
DOI Eliminating Spin-Asymmetric Orbital Instabilities of Unrestricted MRSF-TDDFT via Selective Jacobi Rotation
V. Makhnev, W. Park, K. Komarov, H. Nakata, S. Lee, and C. H. Choi
J. Chem. Phys. 2026, 164, 134114
Dynamics
DOI Complex and Unusual Excited-State Relaxation Dynamics of 9,9'-Bifluorenylidene Revealed by Comprehensive Time-Resolved Spectroscopy and MRSF-TDDFT Calculations
C. Wang, W. Park, C. H. Choi, S. J. Jang, S. H. Mamillapalli, and J. Xu
J. Phys. Chem. Lett. 2026, 17, 4153-4160
Photochemistry
DOI Impact of Solvation on the Photoisomerization Mechanism of Oxindole Switches with Electron-Donating Substituents
M. Huix-Rotllant, A. Qadeer, D. Roca-Sanjuan, J. Segarra-Marti, and C. H. Choi
Photochem. Photobiol. Sci. 2026, 25, 331-341
Dynamics
DOI Geometry-Sensitive State Ordering and Internal Conversion Equilibrium of Polyenes and Carotenoids
M. Farmani, W. Park, and C. H. Choi
J. Phys. Chem. B 2026, 130, 1774-1782
Reaction Discovery
DOI Autonomous Reaction Discovery of CO2 Capture in Aqueous Ammonia through Active-Learning Neural Networks
H. Nakata and C. H. Choi
J. Chem. Theory Comput. 2026, 22, 1059-1068
Dynamics
DOI Surface Hopping with Fully Correlated Methods
E. G. F. de Miranda, R. S. Mattos, S. Mukherjee, J. M. Toldo, C. H. Choi, M. T. do N. Varella, and M. Barbatti
J. Chem. Theory Comput. 2026, 22, 1-19
Dynamics
DOI Elucidation of Ultrafast Decay, Vibrational Beating, and Slow Decay Processes of Excited Azulene
W. Park, J. M. Lim, S. J. Jang, and C. H. Choi
J. Phys. Chem. Lett. 2026, 17, 257-266
Photochemistry
DOI Tipping the Ultrafast Photochemical Balance of cis-Stilbene
M. Farmani, W. Park, S. Lee, and C. H. Choi
Photochem. Photobiol. Sci. 2025, 24, 955-962
DFTB
DOI Assessing Spin-Flip Time-Dependent Density-Functional-Based Tight-Binding for Describing Z/E Photoisomerization Reactions
M. Huix-Rotllant, W. Park, M. Mazaherifar, and C. H. Choi
Theor. Chem. Acc. 2025, 144, 41
Screening
DOI Addressing the High-Throughput Screening Challenges of Inverted Singlet-Triplet Materials by MRSF-TDDFT
A. Lashkaripour, W. Park, M. Mazaherifar, and C. H. Choi
J. Chem. Theory Comput. 2025, 21, 5661-5668
QMMM
DOI Assessment of Free Energies from Electrostatic Embedding Density Functional Tight Binding-Based/Molecular Mechanics in Periodic Boundary Conditions
S. Bonfrate, W. Park, D. Trejo-Zamora, N. Ferre, C. H. Choi, and M. Huix-Rotllant
J. Comput. Chem. 2025, 46, e70107
Review
DOI MRSF-TDDFT: A New Tool in Quantum Chemistry for Better Understanding Molecules and Materials
W. Park, S. Lee, K. Komarov, V. Mironov, H. Nakata, T. Zeng, M. Huix-Rotllant, and C. H. Choi
Bull. Korean Chem. Soc. 2025, 46, 330-346
Review
DOI Expanding Horizons in Quantum Chemical Studies: The Versatile Power of MRSF-TDDFT
S. Lee, W. Park, and C. H. Choi
Acc. Chem. Res. 2025, 58, 208-217
Review
DOI Time-Dependent DFT: Development of MRSF-TDDFT, Applications, and Future Perspectives
S. Lee, M. Huix-Rotllant, and C. H. Choi
Theoretical and Computational Chemistry 2025, 25, 91-111
Dynamics
DOI Temperature Controlled Decay and Pendulum Dynamics of Green Fluorescent Protein Chromophore
W. Park, J. Oh, J. Kim, S. Lee, J. H. Kim, M. Huix-Rotllant, D. Kim, and C. H. Choi
J. Phys. Chem. Lett. 2024, 15, 11468-11475
OpenQP
DOI OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem
V. Mironov, K. Komarov, J. Li, I. Gerasimov, H. Nakata, M. Mazaherifar, K. Ishimura, W. Park, A. Lashkaripour, M. Oh, M. Huix-Rotllant, S. Lee, and C. H. Choi
J. Chem. Theory Comput. 2024, 20, 9464-9477
UMRSF
DOI UMRSF-TDDFT: Unrestricted Mixed-Reference Spin-Flip-TDDFT
K. Komarov, M. Oh, H. Nakata, S. Lee, and C. H. Choi
J. Phys. Chem. A 2024, 128, 9526-9537
Dynamics
DOI Chemoexcited Formation and Radiationless Decay Dynamics of Firefly Chromophore
M. Farmani, S. Lee, T. Zeng, and C. H. Choi
J. Phys. Chem. Lett. 2024, 15, 9518-9524
Ionization
DOI Toward Consistent Predictions of Core/Valence Ionization Potentials and Valence Excitation Energies by MRSF-TDDFT
W. Park, A. Lashkaripour, K. Komarov, S. Lee, M. Huix-Rotllant, and C. H. Choi
J. Chem. Theory Comput. 2024, 20, 5679-5694
MRSF-TDDFT
DOI Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory
W. Park, K. Komarov, S. Lee, and C. H. Choi
J. Phys. Chem. Lett. 2023, 14, 8896-8908
SOC
DOI Accurate Spin-Orbit Coupling by Relativistic Mixed-Reference Spin-Flip-TDDFT
K. Komarov, W. Park, and C. H. Choi
J. Chem. Theory Comput. 2023, 19, 953-964
Performance
DOI High-Performance Strategies for the Recent MRSF-TDDFT in GAMESS
K. Komarov, V. Mironov, and C. H. Choi
J. Chem. Phys. 2023, 158, 194105
QMMM
DOI Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT
M. Farmani and C. H. Choi
J. Chem. Theory Comput. 2023, 19, 147-156
XAS
DOI Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy
Open Quantum collaborators
J. Chem. Theory Comput. 2022