Updated on May 11, 2016 (CCL publications listed since 2011)


50. Chompoonut Rungnim · Rungroj Chanajaree · Thanyada Rungrotmongkol · Supot Hannongbua · Nawee Kungwan · Peter Wolschann · Alfred Karpfen · Vudhichai Parasuk, How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?, Journal of Molecular Modeling, 2016, 22, 85. DOI: 10.1007/s00894-016-2937-9 

49. Jittima Meeprasert · Anchalee Junkaew · Nawee Kungwan · Bavornpon Jansang · Supawadee Namuangruk, A Cr-phthalocyanine monolayer as a potential catalyst for NO reduction investigated by DFT calculations, RSC Advances, 2016, 20500-20506. DOI: 10.1039/C5RA25631C

48. Rattanawalee Rattanawan · Vinich Promarak · Taweesak Sudyoadsuk · Supawadee Namuangruk · Nawee Kungwan · Shuai Yuan · Siriporn Jungsuttiwong, Theoretical design of coumarin derivatives incorporating auxiliary acceptor with D-π-A-π-A configuration for dye-sensitized solar cells, Journal of Photochemistry and Photobiology A: Chemistry, 2016, 322-323, 16-26. DOI: 10.1016/j.jphotochem.2016.02.016  

47. Chompoonut Rungnim · Vinich Promarak · Supa Hannongbua · Nawee Kungwan · Supawadee Namuangruk, Complete reaction mechanisms of mercury oxidation on halogenated activated carbon, Journal of hazardous materials, 2016, 310, 253-260. DOI: 10.1016/j.jhazmat.2016.02.033

46. Manaschai Kunaseth · Tanabat Mudchimo · Supawadee Namuangruk · Nawee Kungwan · Vinich Promarak · Siriporn Jungsuttiwong, A DFT Study of Arsine Adsorption on Palladium Doped Graphene: Effects of Palladium Cluster Size, Applied Surface Science, 2016, 367, 552-558. DOI: 10.1016/j.apsusc.2016.01.139

45. Wanich Limwanich · Sawarot Phetsuk · Puttinan Meepowpan · Nawee Kungwan · Winita Punyodom, Kinetics Studies of Non-Isothermal Melt Crystallization of Poly(ε-caprolactone) and Poly(L-lactide), Chiang Mai Journal of Science, 2016, 43(2), 329-338. Article

44. Supawadee Namuangruk · Siriporn Jungsuttiwong · Nawee Kungwan · Vinich Promarak · Taweesak Sudyoadsuk · Bavornpon Jansang · Masahiro Ehara, Coumarin-based donor–π–acceptor organic dyes for a dye-sensitized solar cell: photophysical properties and electron injection mechanism, Theoretical Chemistry Accounts, 2016, 513, 14. DOI: 10.1007/s00214-015-1769-5

2015 (under construction)

43. Waratchada Sangpheak · Jintawee Kicuntod · Roswitha Schuster ·Thanyada Rungrotmongkol · Peter Wolschann · Nawee Kungwan · Helmut Viernstein · Monika Mueller · Piamsook Pongsawasdi, Physical properties and biological activities of hesperetin and naringenin in complex with methylated β-cyclodextrin, Beilstein Journal of Organic, 2015, 11, 2763-2773. DOI: 10.3762/bjoc.11.297

42. Jittima Meeprasert · Anchalee Junkaew · Chompoonut Rungnim ·Manaschai Kunaseth · Nawee Kungwan · Vinich Promarak ·Supawadee Namuangruk, Capability of Defective Graphene-Supported Pd13 and Ag13 Particles for Mercury Adsorption, Applied Surface Science, 2015, 364, 166-175.  DOI: 10.1016/j.apsusc.2015.12.078

41. Chompoonut Rungnim · Thanyada Rungrotmongkol · Nawee Kungwan · Supot Hannongbua, Protein-protein interactions between SWCNT/chitosan/EGF and EGF receptor: A model of drug delivery system, Journal of Biomolecular Structure & Dynamics, 2015,  DOI: 10.1080/07391102.2015.1095114

40. Limwanich, W., Punyodom, W., Kungwan, N., Meepowpan, P., DSC Kinetics Analysis for the Synthesis of Three-arms Poly(ε-caprolactone) Using Aluminum Tri-sec-Butoxide as Initiator, International Journal of Chemical Kinetics, 2015, In Press

39. Kongkaew, S., Yotmanee, P., Rungrotmongkol, T., Kaiyawet, N., Meeprasert, A., Kaburaki, T., Noguchi, H., Takeuchi, F., Kungwan, N., Hannongbua, S., Molecular Dynamics Simulation Reveals the Selective Binding of Human Leukocyte Antigen Alleles Associated with Behçet’s Disease, PLOS ONE, 2015, in Press

38. Crespo-Otero, R., Kungwan, N., Barbatti, M., Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer, Chemical Science, 2015, 6, 5762-5767

37. Phanich, J., Rungrotmongkol, T., Sindhikara,D., Phongphanphanee, S., Yoshida, N., Hirata, F., Kungwan, N., Hannongbua, S., A 3D-RISM/RISM study of the oseltamivir binding efficiency with the wild-type and resistance-associated mutant forms of the viral influenza B neuraminidase, Protein Science, 2015, in Press

36. Daengngern, R., Kungwan, N., Electronic and photophysical properties of 2-(2′-hydroxyphenyl)benzoxazole and its derivatives enhancing in the excited-state intramolecular proton transfer processes : A TD-DFT study on substitution effect, Journal of Luminescence, 2015, 167, 132-139

35. Yotmanee, P., Rungrotmongkol, T., Wichapong, K., Choi, S. B., Wahab, H. A., Kungwan, N., Hannongbua, S., Binding specificity of polypeptide substrates in NS2B/NS3pro serine protease of dengue virus type 2: A molecular dynamics study, Journal of Molecular Graphics and Modelling, 2015, 60, 24-33

34. Thangthong, A., Prachumrak, N., Sudyoadsuk, T., Namuangruk, S., Keawin, T., Jungsuttiwong, S., Kungwan, N., Promarak, V., Multi-triphenylamine-functionalized dithienylbenzothiadiazoles as hole-transporting non-doped red emitters for efficient simple solution processed pure red organic light-emitting diodes, Organic Electronics, 2015, 21, 117-125

33. Tarsang, R., Promarak, V., Sudyoadsuk, T., Namuangruk, S., Kungwan, N., Khongpracha, P., and Jungsuttiwong, S., Triple bond-modified anthracene sensitizers for dye-sensitized solar cells: a computational study. RSC Advances, 2015, 5, 38130-38140

32. Pothipor, C., Kungwan, N., Jakmunee, J., Ounnunkad, K., A disposable and flexible graphene electrode fabricated by inkjet printing of aqueous surfactant-free graphene oxide dispersion, Chemistry Letters, 2015, 44(6), 1-3

31. Ngaojampa, C., Namuangruk, S., Surakhot, Y., Promarak, V., Jungsuttiwong, S., and Kungwan, N., Influence of phenyl-attached substituents on the vibrational and electronic spectra of meso-tetraphenylporphyrin: A DFT study. Computational and Theoretical Chemistry, 2015, 1062, 1-10

30. Surakhot, Y., Rattanawan,R., Ronyhut, K., Mangsachart, P., Sudyoadsuk, T., Promarak, V., Namuangruk, S., Kungwan, N., Jungsuttiwong, S., The number density effect of N-substituted dyes on the TiO2 surface in dye sensitized solar cells: a theoretical study. RSC Advances, 2015, 5, 11549-11557

29. Sangchart, T., Niroram,A., Kaewpuang, T., Prachumrak, N., Namuangruk, S., Sudyoadsuk, T., Keawin, T., Saengsuwan, S., Jungsuttiwong, S., Maensiri, S., Kungwan, N., and Promarak, V., Synthesis, physical and electroluminescence properties of 3,6-dipyrenylcarbazole end capped oligofluorenes. RSC Advances, 2015, 5, 26569-26579

28. Limwanich, W., Khunmanee, S., Kungwan, N., Punyodom, W., Meepowpan, P., Effect of tributyltin alkoxides chain length on the ring-opening polymerization of epsilon-caprolactone: Kinetics studies by non-isothermal DSC. Thermochimica Acta, 2015, 599, 1-7

27. Limwanich, W., Meepowpan, P., Nalampang, K., Kungwan, N., Molloy, R., Punyodom, W., Kinetics and thermodynamics analysis for ring-opening polymerization of epsilon-caprolactone initiated by tributyltin n-butoxide using differential scanning calorimetry. Journal of Thermal Analysis and Calorimetry, 2015, 119, 567-579

26. Jitonnom, J., Sattayanon, C. Kungwan, N., Hannongbua, S., A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysis, Journal of Molecular Graphics and Modelling, 2015, 56, 53-59

25. Chitpakdee, C., Namuangruk, S., Suttisintong, K., Jungsuttiwong, S., Keawin, T., Sudyoadsuk, T. , Sirithip, K., Promarak, V., and Kungwan, N., Effects of π-linker, anchoring group and capped carbazole at meso-substituted zinc-porphyrins on conversion efficiency of DSSCs, Dyes and Pigments, 2015, 118, 64-75

24. Sattayanon, C., Sontising, W., Limwanich, W., Meepowpan, P., Punyodom, W., Kungwan, N., Effects of alkoxide alteration on the ring-opening polymerization of ε-caprolactone initiated by n-Bu3SnOR: a DFT study, Structural Chemistry, 2015, 26, 695-703

23. Kerdpol, K., Daengngern, R., Kungwan, N., Excited-state proton-transfer reactions of 7-azaindole with water, ammonia and mixed water–ammonia: microsolvated dynamics simulation, Molecular Simulation, 2015, 41(14), 1177-1186


22. Tarsang, R., Promarak, V., Sudyoadsuk, T., Namuangruk, S., Kungwan, N., Jungsuttiwong, S., Modification of D-A-π-A configuration toward a high-performance triphenylamine-based sensitizer for dye-sensitized solar cells: A theoretical investigation, ChemPhysChem, 2014, 15(7), 3809-3818

21. Sattayanon, C., Sontising, W., Jitonnom, J., Meepowpan, P. , Punyodom, W., Kungwan, N., Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide, Computational and Theoretical Chemistry, 2014, 1044, 29-35

20. Nutho, B., Khuntawee, W., Rungnim, C., Pongsawasdi, P., Wolschann, P., Karpfen, A., Kungwan, N., Rungrotmongkol, T., Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes, Beilstein Journal of Organic Chemistry, 2014, 10, 2789-2799

19. Namuangruk, S., Sirithip, K., Rattanatwan, R., Keawin, T., Kungwan, N., Sudyodsuk, T., Promarak, V., Surakhot, Y., Jungsuttiwong, S., Theoretical investigation of the charge-transfer properties in different meso-linked zinc porphyrins for highly efficient dye-sensitized solar cells, Dalton Transactions, 2014, 43 (24), 9166-9176

18. Namuangruk, S., Meeprasert, J., Jungsuttiwong, S., Promarak, V., Kungwan, N., Organic sensitizers with modified di(thiophen-2-yl)phenylamine donor units for dye-sensitized solar cells: a computational study, Theoretical Chemistry Accounts, 2014, 133, 1534

17. Meeprasert, J., Kungwan, N., Jungsuttiwong, S., Namuangruk, S., Location and reactivity of extra-framework cation in the alkali exchanged LTL zeolites: A periodic density functional study, Microporous and Mesoporous Materials, 2014, 195, 227-239

16. Kungwan, N., Ogata, Y., Hannongbua, S., Tachikawa, M., Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer, Theoretical Chemistry Accounts, 2014, 133, 1553

15. Kungwan, N., Khongpracha, P., Namuangruk, S., Meeprasert, J., Chitpakdee, C., Jungsuttiwong, S., Promarak, V. (2014) Theoretical study of linker-type effect in carbazole-carbazole-based dyes on performances of dye-sensitized solar cells, Theoretical Chemistry Accounts, 2014, 133, 1523

14. Kungwan, N., Kerdpol, K.,Daengngern, R., Hannongbua, S.,Barbatti, M., Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole: (h2o)1-5 clusters in the gas phase, Theoretical Chemistry Accounts, 2014, 133, 1480

13. Insuwan, W., Rangsriwatananon, K., Meeprasert, J., Namuangruk, S., Surakhot, Y., Kungwan, N., Jungsuttiwong, S., Combined experimental and theoretical investigation on photophysical properties of trans-azobenzene confined in LTL zeolite: Effect of cis-isomer forming, Microporous and Mesoporous Materials, 2014, 197, 348-357

12. Daengngern, R., Kungwan, N., Dynamics simulations of photoinduced proton transfer reactions of 2-(2′-hydroxyphenyl)benzoxazole in the gas phase and its hydrated clusters, Chemical Physics Letters, 2014, 609, 147-154


11. Sattayanon, C., Kungwan, N., Punyodom, W., Meepowpan, P.,Jungsuttiwong, S., Theoretical investigation on the mechanism and kinetics of the ring-opening polymerization of ε-caprolactone initiated by tin(II) alkoxides, Journal of Molecular Modeling, 2013, 19(12), 5377-5385.

10. Piansawan, T., Kungwan, N., Jungsuttiwong, S., Application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of alkanes by atomic chlorine, Computational and Theoretical Chemistry, 2013, 1011, 65-74

9. Lawan, N., Muangpil, S., Kungwan, N., Meepowpan, P., Lee, V.S., Punyodom, W., Tin (IV) alkoxide initiator design for poly (d-lactide) synthesis using DFT calculations, Computational and Theoretical Chemistry, 2013, 1020, 121-126.

8. Kungwan, N., Daengngern, R.,Piansawan, T., Hannongbua, S.,Barbatti, M., Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol, Theoretical Chemistry Accounts, 2013, 132 (11), 1-10

7. Khantha, C., Yakhanthip, T., Macneill, C.M., Pornprasit, P., Kruefu, V., Kungwan, N., Coffin R.C., Phanichphant, S., Carroll, D.L., Synthesis of copolymer thieno[3,4-b]thiophene and benzodithiophene for application in solar cells, Molecular Crystals and Liquid Crystals, 2013, 578 (1), 37-43.

6. Daengngern, R., Kerdpol, K.,Kungwan, N., Hannongbua, S.,Barbatti, M., Dynamics simulations of excited-state triple proton transfer in7-azaindole complexes with water, water-methanol and methanol, Journal of Photochemistry and Photobiology A: Chemistry, 2013, 266, 28-36.


5. Kungwan, N., Plasser, F., Aquino, A.J.A., Barbatti, M., Wolschann, P., Lischka, H., The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl)benzothiazole: A TDDFT molecular dynamics study, Physical Chemistry Chemical Physics, 2012, 14 (25),  9016-9025.

4. Jungsuttiwong, S., Yakhanthip, T.,Surakhot, Y., Khunchalee, J., Sudyoadsuk, T., Promarak, V., Kungwan, N.,Namuangruk, S., The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study, Journal of Computational Chemistry, 2012, 33(17), 1517-1523.


3. Daengngern, R., Kungwan, N.,Wolschann, P., Adélia J. A. Aquino, Lischka, H., Barbatti, M., Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)n (n = 1-3) clusters in the gas phase: On-the-fly dynamics simulation, Journal of Physical Chemistry A, 2011, 115 (49), 14129-14136.

2. Yakhanthip, T., Jungsuttiwong, S., Namuangruk, S., Kungwan, N., Promarak, V., Sudyoadsuk, T., Kochpradist, P., Theoretical investigation of novel carbazole-fluorene based D-π-A conjugated organic dyes as dye-sensitizer in dye-sensitized solar cells (DSCs), Journal of Computational Chemistry, 2011, 32 (8), 1568-1576.

1. Kungwan, N., Yakhanthip, T., Jitonnom, J., Anuragudom, P., Jungsuttiwong, S., Hannongbua, S., Theoretical investigation on the electronic and optical properties of poly(fluorenevinylene) derivatives as light-emitting materials, International Journal of Photoenergy, 2011, 570103.