6. Cooperative Organosulfur/Photoredox Catalysis Enables Radical-Polar Crossover C(sp3)–N Coupling via Inner-Sphere Electron Shuttling

Youngeun Hong, Changkyu Park, Junseong Jang, Minseok Oh, Dongwook Kim, Seunghoon Lee, Seung Youn Hong

Journal of the American Chemical Society, 147, 19583 (2025)

5. Tipping the ultrafast photochemical balance of cis-stilbene

Maryam Farmani, Woojin Park, Seunghoon Lee, Cheol Ho Choi

Photochemical & Photobiological Sciences, 24, 955 (2025)

4. Rapid Initial-State Preparation for the Quantum Simulation of Strongly Correlated Molecules

Dominic W Berry, Yu Tong, Tanuj Khattar, Alec White, Tae In Kim, Guang Hao Low, Sergio Boixo, Zhiyan Ding, Lin Lin, Seunghoon Lee, Garnet Kin-Lic Chan, Ryan Babbush, Nicholas C Rubin

PRX Quantum, 6, 020327 (2025)

3. MRSF-TDDFT: A new tool in quantum chemistry for better understanding molecules and materials

Woojin Park, Seunghoon Lee, Konstantin Komarov, Vladimir Mironov, Hiroya Nakata, Tao Zeng, Miquel Huix-Rotllant, Cheol Ho Choi

Bulletin of the Korean Chemical Society, 46, 330 (2025)

2. Efficient Grouped-Bath Ansatz for Spin–Flip Nonorthogonal Configuration Interaction in Transition-Metal Charge-Transfer Complexes

Jiseong Park, Seunghoon Lee

Journal of Chemical Theory and Computation, 21, 2988 (2025)

1. Expanding Horizons in Quantum Chemical Studies: The Versatile Power of MRSF-TDDFT

5. Temperature Controlled Decay and Pendulum Dynamics of Green Fluorescent Protein (GFP) Chromophore

Woojin Park, Juwon Oh, Jinseok Kim, Seunghoon Lee, Ji Heon Kim, Miquel Huix-Rotllant, Dongho Kim, Cheol Ho Choi

The Journal of Physical Chemistry Letters, 15, 11468 (2024)

4. 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 Mazaherifar, Kazuya Ishimura, Woojin Park, Alireza Lashkaripour, Minseok Oh, Miquel Huix-Rotllant, Seunghoon Lee, Cheol Ho Choi

Journal of Chemical Theory and Computation, 20, 9464 (2024)

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

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

The Journal of Physical Chemistry A, 128, 9526 (2024)

2. Chemoexcited Formation and Radiationless Decay Dynamics of Firefly Chromophore

Maryam Farmani, Seunghoon Lee, Tao Zeng, Cheol Ho Choi

The Journal of Physical Chemistry Letters, 15, 9518 (2024)

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

11. Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

Huanchen Zhai, Henrik R Larsson, Seunghoon Lee, Zhi-Hao Cui, Tianyu Zhu, Chong Sun, Linqing Peng, Ruojing Peng, Ke Liao, Johannes Tölle, Junjie Yang, Shuoxue Li, Garnet Kin Chan

The Journal of Chemical Physics, 159, 234801 (2023)

10. Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron–Sulfur Clusters

Huanchen Zhai, Seunghoon Lee, Zhi-Hao Cui, Lili Cao, Ulf Ryde, Garnet Kin-Lic Chan

The Journal of Physical Chemistry A, 127, 9974 (2023)

9. An ab initio correction vector restricted active space approach to the L-edge XAS and 2p3d RIXS spectra of transition metal clusters

Seunghoon Lee, Huanchen Zhai, Garnet Kin-Lic Chan

Journal of Chemical Theory and Computation, 19, 7753 (2023)

8. 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

Journal of Chemical Theory and Computation, 19, 7671 (2023)

7. Mixed-reference spin-flip time-dependent density functional theory: Multireference advantages with the practicality of linear response theory

Woojin Park, Konstantin Komarov, Seunghoon Lee, Cheol Ho Choi

The Journal of Physical Chemistry Letters, 14, 8896 (2023)

6. Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods

Victor P Vysotskiy, Magne Torbjörnsson, Hao Jiang, Ernst D Larsson, Lili Cao, Ulf Ryde, Huanchen Zhai, Seunghoon Lee, Garnet Kin-Lic Chan

The Journal of Chemical Physics, 159, 044106 (2023)

5. High-performance strategies for the recent MRSF-TDDFT in GAMESS

Konstantin Komarov, Vladimir Mironov, Seunghoon Lee, Buu Q Pham, Mark S Gordon, Cheol Ho Choi

The Journal of Chemical Physics, 158, 194105 (2023)

4. Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry

Seunghoon Lee, Joonho Lee, Huanchen Zhai, Yu Tong, Alexander M Dalzell, Ashutosh Kumar, Phillip Helms, Johnnie Gray, Zhi-Hao Cui, Wenyuan Liu, Michael Kastoryano, Ryan Babbush, John Preskill, David R Reichman, Earl T Campbell, Edward F Valeev, Lin Lin, Garnet Kin-Lic Chan

Nature Communications, 14, 1952 (2023)

3. Accurate Spin–Orbit Coupling by Relativistic Mixed-Reference Spin-Flip-TDDFT

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

Journal of Chemical Theory and Computation, 19, 953 (2023)

2. Prototropically controlled dynamics of cytosine photodecay

Saima Sadiq, Woojin Park, Vladimir Mironov, Seunghoon Lee, Michael Filatov, Cheol Ho Choi

The Journal of Physical Chemistry Letters, 14, 791 (2023)

1. Ultrafast excited state aromatization in dihydroazulene

Svetlana Shostak, Woojin Park, Juwon Oh, Jinseok Kim, Seunghoon Lee, Hyeongwoo Nam, Michael Filatov, Dongho Kim, Cheol Ho Choi

Journal of the American Chemical Society, 145, 1638 (2023)

7. Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) as a method of choice for nonadiabatic molecular dynamics

Seunghoon Lee, Woojin Park, Hiroya Nakata, Michael Filatov, Cheol Ho Choi

Time-Dependent Density Functional Theory, Jenny Stanford Publishing, 101-139 (2022)

6. 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 Ferré, Seunghoon Lee, Cheol Ho Choi

Journal of Chemical Theory and Computation, 19, 147 (2022)

5. 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

Journal of Chemical Theory and Computation, 18, 6240 (2022)

4. Dual fluorescence of octatetraene hints at a novel type of singlet-to-singlet thermally activated delayed fluorescence process

Woojin Park, Jun Shen, Seunghoon Lee, Piotr Piecuch, Taiha Joo, Michael Filatov, Cheol Ho Choi

The Journal of Physical Chemistry C, 126, 14976 (2022)

3. A plausible mechanism of uracil photohydration involves an unusual intermediate

Woojin Park, Michael Filatov, Saima Sadiq, Igor Gerasimov, Seunghoon Lee, Taiha Joo, Cheol Ho Choi

The Journal of Physical Chemistry Letters, 13, 7072 (2022)

2. Dicarbonyl anthracenes and phenanthrenes as singlet fission chromophores

Dylan James, Ekadashi Pradhan, Seunghoon Lee, Cheol Ho Choi, Tao Zeng

Canadian Journal of Chemistry, 100, 520 (2022)

1. Recent advances in ensemble density functional theory and linear response theory for strong correlation

10. Exploring Dyson’s orbitals and their electron binding energies for conceptualizing excited states from response methodology

Vladimir Pomogaev, Seunghoon Lee, Sason Shaik, Michael Filatov, Cheol Ho Choi

The Journal of Physical Chemistry Letters, 12, 9963 (2021)

9. Internal Conversion between Bright (11Bu+) and Dark (21Ag–) States in s-trans-Butadiene and s-trans-Hexatriene

Woojin Park, Jun Shen, Seunghoon Lee, Piotr Piecuch, Michael Filatov, Cheol Ho Choi

The Journal of Physical Chemistry Letters, 12, 9720 (2021)

8. Description of Sudden Polarization in the Excited Electronic States with an Ensemble Density Functional Theory Method

Michael Filatov, Seunghoon Lee, Cheol Ho Choi

Journal of Chemical Theory and Computation, 17, 5123 (2021)

7. Externally corrected ccsd with renormalized perturbative triples (R-ecCCSD (T)) and the density matrix renormalization group and selected configuration interaction external sources

Seunghoon Lee, Huanchen Zhai, Sandeep Sharma, Cyrus J Umrigar, Garnet Kin-Lic Chan

Journal of Chemical Theory and Computation, 17, 3414 (2021)

6. Fast and accurate computation of nonadiabatic coupling matrix elements using the truncated leibniz formula and mixed-reference spin-flip time-dependent density functional theory

Seunghoon Lee, Yevhen Horbatenko, Michael Filatov, Cheol Ho Choi

The Journal of Physical Chemistry Letters, 12, 4722 (2021)

5. Impact of the dynamic electron correlation on the unusually long excited-state lifetime of thymine

Woojin Park, Seunghoon Lee, Miquel Huix-Rotllant, Michael Filatov, Cheol Ho Choi

The Journal of Physical Chemistry Letters, 12, 4339 (2021)

4. Signatures of Conical Intersection Dynamics in the Time-Resolved Photoelectron Spectrum of Furan: Theoretical Modeling with an Ensemble Density Functional Theory Method

Michael Filatov, Seunghoon Lee, Hiroya Nakata, Cheol-Ho Choi

International Journal of Molecular Sciences, 22, 4276 (2021)

3. Optimization of Three State Conical Intersections by Adaptive Penalty Function Algorithm in Connection with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Method (MRSF-TDDFT)

Yong Su Baek, Seunghoon Lee, Michael Filatov, Cheol Ho Choi

The Journal of Physical Chemistry A, 125, 1994 (2021)

2. Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) as a simple yet accurate method for diradicals and diradicaloids

Yevhen Horbatenko, Saima Sadiq, Seunghoon Lee, Michael Filatov, Cheol Ho Choi

Journal of Chemical Theory and Computation, 17, 848 (2021)

1. How Beneficial Is the Explicit Account of Doubly-Excited Configurations in Linear Response Theory?

4. The ground state electronic energy of benzene

Janus J Eriksen, Tyler A Anderson, J Emiliano Deustua, Khaldoon Ghanem, Diptarka Hait, Mark R Hoffmann, Seunghoon Lee, Daniel S Levine, Ilias Magoulas, Jun Shen, Norm M Tubman, K Birgitta Whaley, Enhua Xu, Yuan Yao, Ning Zhang, Ali Alavi, Garnet Kin-Lic Chan, Martin Head-Gordon, Wenjian Liu, Piotr Piecuch, Sandeep Sharma, Seiichiro L Ten-No, CJ Umrigar, Jürgen Gauss

The journal of physical chemistry letters, 11, 8922 (2020)

3. Diboron-and diaza-doped anthracenes and phenanthrenes: their electronic structures for being singlet fission chromophores

Ekadashi Pradhan, Seunghoon Lee, Cheol Ho Choi, Tao Zeng

The Journal of Physical Chemistry A, 124, 8159 (2020)

2. Computation of molecular ionization energies using an ensemble density functional theory method

Michael Filatov, Seunghoon Lee, Cheol Ho Choi

Journal of Chemical Theory and Computation, 16, 4489 (2020)

1. Structural or population dynamics: what is revealed by the time-resolved photoelectron spectroscopy of 1,3-cyclohexadiene? A study with an ensemble density functional theory method

6. Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet–Triplet Energy Gaps

Yevhen Horbatenko, Seunghoon Lee, Michael Filatov, Cheol Ho Choi

The Journal of Physical Chemistry A, 123, 7991 (2019)

5. Conical intersections in organic molecules: Benchmarking mixed-reference spin–flip time-dependent DFT (MRSF-TD-DFT) vs spin–flip TD-DFT

Seunghoon Lee, Svetlana Shostak, Michael Filatov, Cheol Ho Choi

The Journal of Physical Chemistry A, 123, 6455 (2019)

4. Design of singlet fission chromophores with cyclic (alkyl)(amino) carbene building blocks

Achini Japahuge, Seunghoon Lee, Cheol Ho Choi, Tao Zeng

The Journal of Chemical Physics, 150, 234306 (2019)

3. Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)

Seunghoon Lee, Emma Eunji Kim, Hiroya Nakata, Sangyoub Lee, Cheol Ho Choi

The Journal of Chemical Physics, 150, 184111 (2019)

2. New Method for Constant-NPT Molecular Dynamics

Minjung Kim, Eunji Kim, Seunghoon Lee, Jun Soo Kim, Sangyoub Lee

The Journal of Physical Chemistry A, 123, 1689 (2019)

1. Fast overlap evaluations for nonadiabatic molecular dynamics simulations: Applications to SF-TDDFT and TDDFT

2. Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix

Seunghoon Lee, Michael Filatov, Sangyoub Lee, Cheol Ho Choi

The Journal of chemical physics, 149, 104101 (2018)

1. Resummation of the Brillouin‐Wigner Perturbation Series

2. FOLD: a method to optimize power in meta-analysis of genetic association studies with overlapping subjects

Emma E Kim, Seunghoon Lee, Cue Hyunkyu Lee, Hyunjung Oh, Kyuyoung Song, Buhm Han

Bioinformatics, 33, 3947 (2017)

1. Shedding new light on an old molecule: quinophthalone displays uncommon N-to-O excited state intramolecular proton transfer (ESIPT) between photobases