Publications

Peer-reviewed journal articles and Preprints

Independent Research @ Chungbuk National University (2018–current)

Independent Works

1. Park, J. W.* "Approximate Spin–Orbit Eigenstates with Static and Dynamical Correlations: X2CSO-DSRG-MRPT2 Prescription," J. Chem. Theory Comput. in press (2025).

2. Park, J. W.* "Analytical Gradient Theory for Density-Fitted Exact Two-Component Hartree-Fock, State-Specific Complete Active Space Self-Consistent Field, and Second-Order Møller-Plesset Perturbation Theories," J. Chem. Theory Comput. 21, 5523 (2025).

3. Min, K. S.; Park, J. W.* "Second-Order Complete Active Space Perturbation Theory (CASPT2) and N-Electron Valence State Perturbation Theory (NEVPT2) Based on Adaptive Sampling Configuration Interaction Self-Consistent Field (ASCI-SCF)," J. Chem. Theory Comput. (Virtual Special Issue "Developments of Theoretical and Computational Chemistry Methods in Asia") 21, 5425 (2025).

4. Park, J. W.* "Analytical nuclear gradient and derivative coupling theories for multireference perturbation methods," Phys. Chem. Chem. Phys. 27, 3531 (2025).

5. Kim, S. Y.; Park, J. W.* "Approximate Excited State Geometry Optimization with the State-Averaged Adaptive Sampling Configuration Interaction Algorithm with Large Active Spaces," J. Chem. Theory Comput. 19, 7260 (2023).

6. Park, J. W.* "Dynamical Correlation on the Adaptive Sampling Configuration Interaction (ASCI) Reference Function: ASCI-DSRG-MRPT2," J. Chem. Theory Comput. 19, 6263 (2023). (Supporting geometry)

7. Park, J. W.* "Analytical Gradient Theory for Spin-Free State-Averaged Second-Order Driven Similarity Renormalization Group Perturbation Theory (SA-DSRG-MRPT2) and Its Applications for Conical Intersection Optimizations," J. Chem. Theory Comput.18, 2233 (2022). (code, supporting geometry)

8. Park, J. W.* "Analytical Gradient Theory for Resolvent-Fitted Second-Order Extended Multiconfiguration Perturbation Theory (XMCQDPT2)," J. Chem. Theory Comput. 17, 6122 (2021). (code)

9. Park, J. W.* "Near-Exact CASSCF-Level Geometry Optimization with a Large Active Space using Adaptive Sampling Configuration Interaction Self-Consistent Field Corrected with Second-Order Perturbation Theory (ASCI-SCF-PT2)," J. Chem. Theory Comput. 17, 4092 (2021). (code, supporting geometry)

10. Park, J. W.* "Second-Order Orbital Optimization with Large Active Space Using Adaptive Sampling Configuration Interaction (ASCI) and Its Application to Molecular Geometry Optimization," J. Chem. Theory Comput. 17, 1522 (2021).

11. Park, J. W.* "Analytical First-Order Derivatives of Second-Order Extended Multiconfiguration Quasidegenerate Perturbation Theory (XMCQDPT2): Implementation and Application," J. Chem. Theory Comput. 16, 5562 (2020).

12. Park, J. W.*; Al-Saadon, R.; MacLeod, M. K.; Shiozaki, T.; Vlaisavljevich, B.* "Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces," Chem. Rev. 120, 5878 (2020).

13. Park, J. W.* "Analytical Gradient Theory for Quasidegenerate N-Electron Valence State Perturbation Theory (QD-NEVPT2)," J. Chem. Theory Comput. 16, 326 (2020).

14. Park, J. W.* "Analytical Gradient Theory for Strongly Contracted (SC) and Partially Contracted (PC) N-Electron Valence State Perturbation Theory (NEVPT2)," J. Chem. Theory Comput. 15, 5417 (2019).

15. Park, J. W.*; Al-Saadon, R.; Strand, N. E.; Shiozaki, T. "Imaginary shift in CASPT2 nuclear gradient and derivative coupling theory," J. Chem. Theory Comput. 15, 4088 (2019)

16. Park, J. W.* "SS-SR and MS-MR Zeroth-Order Hamiltonians in MS-CASPT2 and Conical Intersections," J. Chem. Theory Comput. 15, 3960 (2019).

Coworks

17. Segalina, A.; Jang, T.; Kim, M. M.; Ihee, H.; Park, J. W.*; Goddard III, W. A.*; Kim, H.* "Deciphering Charge Transfer and Hydrogen Bonding Characteristics from Liquid Water XAS Spectra," J. Chem. Theory Comput. in press (2025).

18. Jeong, J.; Lee, J.; Jeong, S. U.; Park, J. W.; Kang, S. M.* "Amphiphilic Poly(SBMA-co-EGDEA) Coatings for Marine Antifouling: Insights into Design Criteria for Hydrophobic Monomers," Biomacromolecules 26, 6625 (2025).

19. Yoon, H.; Park, S.; Kim, S. Y.; Hong, D.; Park, J. W.*; Lim, M.* "Dynamics of NO Release and Linkage Isomer Formation from S-Nitroso-Mercaptoethanol in Aqueous Solutions: Insights from Femtosecond Infrared Spectroscopy," J. Phys. Chem. Lett. 15, 8829 (2024).

20. Jara, J.*; Pérez-Pimienta, J. A.; Park, J. W.; Hernández-Trujillo, J. "Intra and interatomic energy contributions in the photophysical relaxation of small aromatic molecules," ChemPhotoChem 8, e202300291 (2024).

21. Eun, H. J.; Ishiuchi, S.-i.; Yoo, I. T.; Heo, J.; Park, J. W.*; Fujii, M.*; Kim, N. J.* "Cryogenic Ion Spectroscopy of Protonated and Sodiated Methyladenine Derivatives," J. Phys. Chem. A (Special Issue) 127, 2472 (2023). 

22. Kim, H.; Choi, H.; Min, K. S.; Han, W. J.; Park, J. W.*; Kim, K. T.* "Riboflavin-catalyzed templated reaction to translate nucleic acid cues into signals of rhodamine derivatives," Chem. Commun. 58, 13743 (2022). 

23. Koo, B.; Kim, D.; Song, D. Y.; Han, W. J.; Kim, D.; Park, J. W.*; Kim, M.*; Kim, C.* "The Formation of Photodegradable Nitrophenylene Polymers via Ring-Opening Metathesis Polymerization," Polym. Chem. 13, 6263 (2022).

24. Li, X.-X.; Lu, X.; Park, J. W.*; Cho, K.-B.*; Nam, W.* "Nonheme Iron Imido Complexes Bearing a Non-Innocent Ligand: A Synthetic Chameleon Species in Oxidation Reactions," Chem. Eur. J. 27, 17495 (2021).

Postdoctoral Publications @ Northwestern (2016–2018)

25. Park, J. W.*; Shiozaki, T. "On the accuracy of retinal protonated Schiff base models," Mol. Phys. (Special Issue) 116, 2583 (2018).

26. Park, J. W.*; Shiozaki, T. "On-the-fly CASPT2 Surface Hopping Dynamics," J. Chem. Theory Comput. 13, 3676 (2017).

27. Park, J. W.*; Shiozaki, T. “Analytical Derivative Coupling for Multistate CASPT2 Theory,”  J. Chem. Theory. Comput., 13, 2561 (2017).

Doctoral and Postdoctoral Publications @ POSTECH and IBS (2010–2016)

28. Heo, W.; Uddin, N.; Park, J. W.; Rhee, Y. M.; Choi, C. H.*; Joo, T.* "Coherent Intermolecular Proton Transfer in Acid-Base Reaction of Excited State Pyranine," Phys. Chem. Chem. Phys., 19, 18243 (2017).

29. Park, J. W.; Rhee, Y. M.* “Electric Field Keeps Chromophore Planar and Produces High Yield Fluorescence in Green Fluorescent Protein,” J. Am. Chem. Soc. 138, 13619 (2016).
    Highlighted in Maeil Business Newspaper and YTN Science

30. Park, J. W.; Rhee, Y. M.* “Emission Shaping in Fluorescent Proteins: Role of Electrostatics and π-Stacking,” Phys. Chem. Chem. Phys. 18, 3944 (2016).

31. Rhee, Y. M.*; Park, J. W. “Interpolation for Molecular Dynamics Simulations: From Ions in Gas Phase to Proteins in Solution,” Int. J. Quantum Chem. 116, 573 (2016).

32. Kim, C. W.; Park, J. W.; Rhee, Y. M.* “Effect of Chromophore Potential Model on the Description of Exciton-Phonon Interactions,” J. Phys. Chem. Lett. 6, 2875 (2015).

33. Singha, S.; Roy, B.; Sambasivan, S.; Moon, H.; Alla, R.; Kim, J. Y.; Joo, T.*; Park, J. W.; Rhee, Y. M.*; Wang, T.; Kim, K. H.*; Shin, Y. H.; Jung, J.*; Ahn, K. H.* “A Structural Remedy toward Bright Dipolar Fluorophores in Aqueous Media,” Chem. Sci. 6, 4335 (2015).

34. Moon, H.; Xuan, Q. P.; Kim, D.*; Park, J. W.; Lee, C. H.; Kim, H.-J.; Kawamata, A.; Park, S. Y.; Ahn, K. H.* “Molecular-Shape-Dependent Luminescent Behaviour of Dye Aggregates: Bent versus Linear Benzocoumarins,” Cryst. Growth Des. 14, 6613 (2014).

35. Park, J. W.; Rhee, Y. M.* “Diabatic Population Matrix Formalism for Performing Molecular Mechanics Style Simulations with Multiple Electronic States,” J. Chem. Theory Comput. 10, 5238 (2014).

36. Park, J. W.; Rhee, Y. M.* “Towards the realization of ab initio dynamics at the speed of molecular mechanics: Simulations with interpolated diabatic Hamiltonian,” ChemPhysChem 15, 3183 (2014). (front cover)

37. Park, J. W.; Rhee, Y. M.* “Constructing polyatomic potential energy surfaces by interpolating diabatic Hamiltonian matrices with demonstration on green fluorescent protein chromophore,” J. Chem. Phys. 140, 164112 (2014).

38. Park, J. W.*; Rhee, Y. M.; Kim, M. S. “Can Adenosine Triarsenate Role as an Energy Carrier?,” Bull. Kor. Chem. Soc. 34, 361 (2013).

39. Kim, H. W.; Kelly, A.; Park, J. W.; Rhee, Y. M.* “All-Atom Semiclassical Dynamics Study of Quantum Coherence in Photosynthetic Fenna-Matthews-Olson Complex,” J. Am. Chem. Soc. 134, 11640 (2012).

40. Park, J. W.; Rhee, Y. M.* “Interpolated Mechanics – Molecular Mechanics Study of Internal Rotation Dynamics of the Chromophore Unit in Blue Fluorescent Protein and Its Variants,” J. Phys. Chem. B 116, 11137 (2012).

41. Park, J. W.; Kim, H. W.; Song, C.-I.; Rhee, Y. M.* “Condensed phase molecular dynamics using interpolated potential energy surfaces with application to the resolvation process of coumarin 153,” J. Chem. Phys. 135, 014107 (2011).

Undergraduate Intern @ Tohoku University (2009)

42. Fujii, A.*; Hayashi, H.; Park, J. W.; Kazama, T.; Mikami, N.; Tsuzuki, S.* “Experimental and theoretical determination of the accurate CH/π interaction energies in benzene–alkane clusters: correlation between interaction energy and polarizability,” Phys. Chem. Chem. Phys. 13, 14131 (2011).

Invited talks

1. Pacifichem 2025, Honolulu, HI, Dec 16, 2025.

2. UK-COSMOS Workshop (Electronic Structure for Dynamics), Oxford, UK, Sep 09, 2025.

3. APATCC-2025, Kobe, Japan, Apr 22, 2025.

4. Seminar, Pohang University of Science and Technology, Pohang, Apr 16, 2025.

5. Chemistry Department Seminar, Kangwon National University (KNU), Chuncheon, Apr 10, 2025.

6. ISTCP-2024, Qingdao, China, Oct 15, 2024.

7. BK21+ Seminar, Pohang University of Science and Technology, Pohang, May 21, 2024.

8. EAWCD 2024, Taipei, Taiwan, March 18, 2024.

9. Chemistry Department Seminar, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, May 4, 2022.

10. Chemistry Department Seminar, Seoul National University (SNU), Seoul, Apr 28, 2022. (via zoom)

11. Chemistry Department Seminar, Chonnam National University (CNU), Gwangju, Nov 25, 2021.

12. KCS National Meeting Physical Chemistry Symposium, Suwon, April 22, 2021.

13. YES Symposium, Ewha Womans University (on-line), Seoul, Jan 28, 2021.

14. Chemistry Department Seminar, Jeonbuk National University (JBNU), Jeonju, Jun 11, 2020.

15. Special Seminar, KIST CQI, Suwon, May 29, 2020.

16. ACUP 2020, Shanghai, China, Jan 12, 2020.

17. EAWCD 2019, Adelaide, Australia, Sep 25, 2019.

18. Workshop on Excited-State Simulation of Matters, KBSI, Daejeon, Jun 25, 2019.

19. Chemistry Department Seminar, UNIST, Ulsan, May 9, 2019.

20. Chemistry Department Seminar, Inha University, Incheon, Apr 30, 2019.

21. KCS National Meeting Physical Chemistry Symposium, Suwon, April 19, 2019.

22. CJK-WTCC-IV workshop, Nanjing, China, January 9, 2019.

23. KCS Physical Chemistry Division Symposium, Seoul, November 30, 2018.

24. KSCSE 2018 fall meeting, Seoul, October 5, 2018.

25. BK21+ Seminar, POSTECH, Pohang, February 22, 2018.

26. BK21+ Seminar, KAIST, Daejeon, February 21, 2018.

27. 49th Midwest Theoretical Chemistry Conference (MTWCC), East Lansing, MI, June 3, 2017.

Contributed talks

1. KAOS "CheMystery - Mystery of Chemistry" series (as a panel), Seoul, October 24, 2018.

2. Pacifichem 2015, Honolulu, HI, December 16, 2015.

3. CampusAsia Summer School, Sendai, August 23--30, 2014.

4. KCS Physical Chemistry Division Symposium, Pohang, June 27, 2013.

5. CampusAsia Joint Symposium, Pohang, January 23, 2013.

Miscellaneous writing

1. "신진연구자소개," 화학세계 (대한화학회) 2020년 2월호.

2. "낮은 계산 비용을 가지는 파동함수 기반 전자 상관 양자화학 방법론," 화학세계 (대한화학회) 2019년 4월호.

3. "다참조 양자화학 이론의 최근 동향," 자연과학연구 (충북대학교 기초과학연구소) 제 32권, 39 - 41.