1. “Push-pull electronic effects on benzothiazole derived probes for the detection of Zn2+: Exploring the sensing strategies and its applications” Selvaraj Muthusamy, Kanagaraj Rajalakshmi, Yeonggil Seo, Meng Xie, Palanisamy Kannan, Rathna Silviya Lodi, Jong-Won Song,* and Yuanguo Xu* Dyes and Pigments 207, 110709 (2022) [DOI:10.1016/j.dyepig.2022.110709]
2. “Targeting citrate as novel strategy in diagnosing prostate cancer using Rhodamine extended red emissive fluorophore: Sensing mechanism and prostate tumor diagnosis applications” Selvaraj Muthusamy, Kanagaraj Rajalakshmi, Palanisamy Kannan, Dongwei Zhu, Yeonggil Seo, Weihua Zhu, Jong-Won Song,* Kang-Bong Lee,* and Yun-Sik Nam* Sensors and Actuators B: Chemical 369, 132299 (2022) [DOI:10.1016/j.snb.2022.132299]
3. “Is charge-transfer excitation through a polyalkane single-bond chain an intra-molecular charge-transfer?: EOM-CCSD and LC-BOP study” Jong-Won Song* and Kimihiko Hirao, Chem. Phys. Lett. 796, 139563 (2022) [DOI:10.1088/1361-648X/ac54e3].
4. “Cyclodextrin/Graphene-Based Porous Carbon Nanofibers with Embedded MnO2 Nanoparticles for Supercapacitor Applications” Seok In Yun, Jong-Won Song, Bo-Hye Kim, ACS Appl. Nano Mater. 5, 5688 (2022) [DOI:10.1021/acsanm.2c00645].
5. “Vertical ionization potential benchmarks from Koopmans prediction of Kohn–Sham theory with long-range corrected (LC) functional” Kimihiko Hirao, Han-Seok Bae, Jong-Won Song, and Bun Chan, J. Phys.: Condens. Mattter (Special Issue: Enrico Clementi) 34, 194001 (2022) [DOI:10.1088/1361-648X/ac54e3].
6. “Koopmans-Type Theorem in Kohn–Sham Theory with Optimally Tuned Long-Range Corrected (LC) Functionals” Kimihiko Hirao, Han-Seok Bae, Jong-Won Song, and Bun Chan, J. Phys. Chem. A 125, 3489 (2021) [DOI:10.1021/acs.jpca.1c01593].
7. “Assessment of long-range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobelts” Dae-Hwan Ahn and Jong-Won Song,* J. Compt. Chem. 42, 505 (2021) [DOI:10.1002/jcc.26473].
8. “Tetraphenylethene-based fluorescent probe with aggregation-induced emission behavior for Hg2+ detection and its application” Muthusamy Selvaraja, Kanagaraj Rajalakshmia, Daehwan Ahn, Su-Jin Yun, Yun-Sik Nam, Yeonhee Lee, Jong-Won Song,* and Kang-Bong Lee* Anal. Chim. Acta. 1148, 238178 (2021) [DOI:10.1016/j.aca.2020.12.0].
9. “Core Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals” Kimihiko Hirao, Takahito Nakajima, Bun Chan, Jong-Won Song, and Han-Seok Bae, J. Phys. Chem. A 124, 10482 (2020) [DOI:10.1021/acs.jpca.0c07087].
10. “UV/Vis Absorption Spectrum calculations of Benzo-1,2-dipyrene Excimer using Long-Range Corrected Density Functional Theory” Bhattarai Kamala, Mina Ahn, Kyung-Ryang Wee, Han-Seok Bae, Dea-Hwan Ahn, and Jong-Won Song* Chem. Phys. Lett. 16, 138023 (2020) [DOI:10.1016/j.cplett.2020.138023].
11. “Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals” Kimihiko Hirao, Bun Chan, Jong-Won Song, and Han-Seok Bae, J. Phys. Chem. A 124, 8079 (2020) [DOI:10.1021/acs.jpca.0c05414].
12. “Peptoid-Conjugated Magnetic Field-Sensitive Exciplex System at High and Low Solvent Polarities” Dongkyum Kim, Yen Jea Lee, Dae-Hwan Ahn, Jong-Won Song,* Jiwon Seo,* and Hohjai Lee,* J. Phys. Chem. Lett. 11, 4668-4677 (2020) [DOI:10.1021/acs.jpclett.0c00636].
13. “Application of Accelerated Long-range Corrected Exchange Functional to Periodic Boundary Condition Systems: CO Adsorption on Cu(111) Surface” Kenji Mishima, Masanori Kaneko, Jong-Won Song,* Hiroki Kawai, Koichi Yamashita, and Kimihiko Hirao, J. Chem. Phys. 152, 104105 (2020) [DOI:10.1063/1.5141919].
14. “Predicting whether aromatic molecules would prefer to enter a carbon nanotube — A density functional theory study” Dae-Hwan Ahn, Chiyoung Park, and Jong-Won Song,* J. Compt. Chem. 41, 1261-1270 (2020) [DOI:10.1002/jcc.26173].
15. “Excitation energies expressed as orbital energies of KS-DFT with LC functionals” Kimihiko Hirao, Bun Chan, Jong-Won Song, Kamala Bhattarai, and Subrata Tewary, J. Compt. Chem. 41, 1368-1383 (2020) [DOI:10.1002/jcc.26181].
16. “Importance of van der Waals descriptions on accurate isomerization energy calculations of thiourea compounds: LCgau-BOP+LRD method” Dae-Hwan Ahn, Takeshi Sato, Jong-Won Song,* and Kimihiko Hirao, J. Phys. Chem. A 123, 7034-7041 (2019).
17. “On-off-on relay fluorescence recognition of ferric and fluoride ions based on indicator displacement in living cells” M. Selvaraj, K. Rajalakshmi, Y.-S. Nam, Y. Lee, J.-W. Song, H.-J. Lee and K.-B. Lee, Anal. Chim. Acta 1066, 112-120 (2019).
18. “A Density Functional Theory Based Scheme to Compute the Redox Potential of a Transition Metal Complex: Applications to Heme Compound” Matsui Toru* and Jong-Won Song,* Molecules 24, 819 (2019).
19. “Accelerated Long-Range Corrected Exchange Functional Using a Two-Gaussian Operator Combined with One-Parameter Progressive Correlation Functional [LC-BOP(2Gau)]” J.-W. Song and K. Hirao, J. Comput. Chem. 40, 105 (2019).
20. “Facile Supramolecular Processing of Carbon Nanotubes and Polymers Enabling Electromechanical Sensors” Chae Bin Kim, Ki-Beom Jeong, Beom Joo Yang, Jong-Won Song, Bon Cheol Ku, Seunghyun Lee, Seung Ki Lee, and Chiyoung Park, Angew. Chem. Int. Ed. 56, 16180 (2017).
21. “Blind test of density-functional-based methods on intermolecular interaction energies” D. E. Taylor, J. G. Ángyán, G. Galli, C. Zhang, F. Gygi, K. Hirao, J.-W. Song, K. Rahul, O. A. von Lilienfeld, R. Podeszwa, I. W Bulik, T. M. Henderson, G. E. Scuseria, J. Toulouse, R. Peverati, D. G. Truhlar, and K. Szalewicz, J. Chem. Phys. 145, 124105 (2016).
22. “DEVELOPMENT OF ELECTROPHILIC AND NUCLEOPHILIC POWER INDICES WITHIN THE CONCEPTUAL FRAMEWORK OF DENSITY FUNCTIONAL THEORY” S. F. Figueredo, M. S. Páez, and J.-W. Song, Química Nova 39, 817-824 (2016).
23. “Performance of the OP correlation functional in relation to its formulation: Influence of the exchange component and the effect of incorporating same-spin correlations” Bun Chan, J.-W. Song, Y. Kawashima, and K. Hirao, J. Comput. Chem. 37, 1306 (2016).
24. “Long-Range Corrected Density Functional Theory with Accelerated Hartree-Fock Exchange Using a Two-Gaussian Operator [LC-ωPBE(2Gau)]” J.-W. Song and K. Hirao, J. Chem. Phys. 143, 144112 (2015).
25. “Efficient method of evaluation for Gaussian Hartree-Fock exchange operator for Gau-PBE functional” J.-W. Song and K. Hirao, J. Chem. Phys. 143, 024102 (2015) [DOI:10.1063/1.4923264].
26. “Molecules relevant for Organic Photovoltaics: A Range Separated Density Functional Study” R. Kar, M. P. Borpuzari, J.-W. Song, and K. Hirao, Mol. Phys. (Special Issue in Honour of Sourav Pal) 113, 2930 (2015) [DOI:10.1080/00268976.2015.1059512].
27. “Towards the Complete Range Separation of Non-Hybrid Exchange–Correlation Functional” Bun Chan, J.-W. Song, Y. Kawashima, and K. Hirao, J. Comput. Chem. 36, 871 (2015).
28. “Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1–C5 oxygenates” A. M. El-Nahas, J. M. Simmie, A. H. Mangood, K. Hirao, J.-W. Song, M. A. Watson, T. Taketsugu, and N. Koga, Mol. Phys. (Special Issue in Honour of Nicholas C. Handy) (2014.12.20.) [DOI:10.1080/ 00268976.2014.1002552].
29. “What makes differences between intra- and inter-molecular charge transfer excitations of conjugated long-chained polyene?: EOM-CCSD and LC-BOP study” J.-W. Song and K. Hirao, Theor. Chem. Acc. (Special Issue: Dr. Thom Dunning) 133, 1438 (2014).
30. “Long-range corrected density functionals combined with local response dispersion: A promising method for weak interactions” R. Kar, J.-W. Song, T. Sato, and K. Hirao, J. Comput. Chem. 34, 2353 (2013).
31. “Communication: Singularity-free hybrid functional with a Gaussian attenuating exact-exchange (Gau-PBE) in a plane-wave basis” J.-W. Song, G. Giorgi, K. Yamashita, and K. Hirao, J. Chem. Phys. 138, 241101 (2013).
32. “Long-range corrected density functional theory with optimized one-parameter progressive correlation functional (LC-BOP12 and LCgau-BOP12)” J.-W. Song* and K. Hirao, Chem. Phys. Lett. 563, 15 (2013). (Editor’s Choice)
33. “Long-range corrected functionals satisfy Koopmans’ theorem: Calculation of correlation and relaxation energies” R. Kar, J.-W. Song, and K. Hirao, J. Comput. Chem. 34, 958 (2013).
34. “Gaussian attenuation hybrid scheme applied to Ernzerhof-Perdew exchange hole model (Gau-PBEh)” J.-W. Song, K. Yamashita, and K. Hirao, J. Chem. Phys. 137, 244105 (2012).
35. “An examination of density functional theories on isomerization energy calculations of organic molecules” J.-W. Song, T. Tsuneda, T. Sato, and K. Hirao, Theor. Chem. Acc. (Imamura Festschrift Issue) 130, 851 (2011).
36. “A semiempirical long-range corrected exchange correlation functional including a short-range Gaussian attenuation (LCgau-B97)” J.-W. Song, D. Peng, and K. Hirao, J. Comput. Chem. 32, 3269 (2011).
37. “Communication: A new hybrid exchange correlation functional for band-gap calculations using a short-range Gaussian attenuation (Gaussian-Perdue–Burke–Ernzerhof)” J.-W. Song, K. Yamashita, and K. Hirao, J. Chem. Phys. 135, 071103 (2011).
38. “On Koopmans’ theorem in density functional theory” T. Tsuneda, J.-W. Song, S. Suzuki, and K. Hirao, J. Chem. Phys. 133, 144108 (2010).
39. “Calculations of Alkane Energies Using Long-Range Corrected DFT Combined with Intramolecular van der Waals Correlation” J.-W. Song, T. Tsuneda, T. Sato, and K. Hirao, Org. Lett. 12, 1440 (2010).
40. “An improved long-range corrected hybrid functional with vanishing Hartree-Fock exchange at zero interelectronic distance (LC2gau-BOP)” J.-W. Song, M. A. Watson, and K. Hirao, J. Chem. Phys. 131, 144108 (2009).
41. “The effect of silyl and phenyl functional group end caps on the non-linear optical properties of polyynes: A long-range corrected density functional theory study” J.-W. Song, M. A. Watson, H. Sekino, and K. Hirao, Int. J. Quant. Chem. (Special Issue: In Honor of Professor Kimihiko Hirao) 109, 2012 (2009).
42. “Core excitation energy calculations with a long-range corrected hybrid exchange correlation functional including a short-range Gaussian attenuation (LCgau-BOP)” J.-W. Song, M. A. Watson, A. Nakata, and K. Hirao, J. Chem. Phys. 129, 184113 (2008).
43. “Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals” J.-W. Song, M. A. Watson, H. Sekino, and K. Hirao, J. Chem. Phys. 129, 024117 (2008) [Selected in Virtual Journal of Biological Physics Research, 16, No. 2 (2008)].
44. “An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)” J.-W. Song, T. Sato, S. Tokura, M. A. Watson, and K. Hirao, J. Chem. Phys. 127, 154109 (2007).
45. “Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter” J.-W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao, J. Chem. Phys. 126, 154105 (2007).
46. “Molecular recognition of ammonium ion by tetrahomodioxacalix[4]biscrown” J. Hong, J. Song, and S. Ham, Tetrahedron Lett. 48, 1327 (2007).
47. “First hyperpolarizabilities of 1,3,5-tricyanobenzene derivatives: origin of larger β values for the octupoles than for the dipoles” S. Lee, J. Park, M. Jeong, H. Kim, S. Li, J. Song, S. Ham, S.-J. Jeon, and B. Cho, ChemPhysChem 7, 206 (2006).
48. “Origin of rotational barriers of N-N bond in hydrazine: NBO analysis” J.-W. Song, H.-J. Lee, Y.-S. Choi, and C.-J. Yoon, J. Phys. Chem. A 110, 2065 (2006).
49. “A theoretical study of conformational properties of N-methyl azapeptide derivatives” H.-J. Lee, J.-W. Song, Y.-S. Choi, H.-M. Park, and K.-B. Lee, J. Am. Chem. Soc. 124, 11881 (2002).
50. “The energetically favorable cis peptide bond for the azaglycine-containing peptide: For-AzGly-NH2 model” H.-J. Lee, J.-W. Song, Y.-S. Choi, S. Ro, and C.-J. Yoon, Phys. Chem. Chem. Phys. 3, 1693 (2001).