Educational background:

2000     BSc (Chemistry, 2nd Honor) Department of Chemistry, Khon Kaen University, Khon Kaen,Thailand

2007     PhD (Physical Chemistry) Chemistry Department, University of Utah, Salt Lake City, Utah, USA

2009     Postdoc researcher, Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria       

FIELDS OF SPECIALLIZATION:

Computational Chemistry

 NO DATA

PUBLICATIONS (2016-present), Scopus Author ID : 16417107900

1. Chaihan, K. & Kungwan, N. 2020, "Effect of number and different types of proton donors on excited-state intramolecular single and double proton transfer in bipyridine derivatives: Theoretical insights", New Journal of Chemistry, vol. 44, no. 19, pp. 8018-8031.

2. Chanarsa, S., Pothipor, C., Kungwan, N. & Ounnunkad, K. 2020, "A poly(Pyrrole-3-carboxylic acid) thin film modified screen printed carbon electrode as highly sensitive and selective label-free electrochemical immunosensing platform", Chiang Mai Journal of Science, vol. 47, no. 3, pp. 530-541.

3. Chansen, W., Salaeh, R., Prommin, C., Kerdpol, K., Daengngern, R. & Kungwan, N. 2017, "Theoretical study on influence of geometry controlling over the excited-state intramolecular proton transfer of 10-hydroxybenzo[h]quinoline and its derivatives", Computational and Theoretical Chemistry, vol. 1113, pp. 42-51.

4. Chen, W.-., Sukpattanacharoen, C., Chan, W.-., Huang, C.-., Hsu, H.-., Shen, D., Hung, W.-., Kungwan, N., Escudero, D., Lee, C.-. & Chi, Y. 2020, "Modulation of Solid-State Aggregation of Square-Planar Pt(II) Based Emitters: Enabling Highly Efficient Deep-Red/Near Infrared Electroluminescence", Advanced Functional Materials, vol. 30, no. 25.

5. Chitpakdee, C., Jungsuttiwong, S., Sudyoadsuk, T., Promarak, V., Kungwan, N. & Namuangruk, S. 2017, "Modulation of π-spacer of carbazole-carbazole based organic dyes toward high efficient dye-sensitized solar cells", Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 174, pp. 7-16.

6. Chitpakdee, C., Junkaew, A., Maitarad, P., Shi, L., Promarak, V., Kungwan, N. & Namuangruk, S. 2019, "Understanding the role of Ru dopant on selective catalytic reduction of NO with NH3 over Ru-doped CeO2 catalyst", Chemical Engineering Journal, vol. 369, pp. 124-133.

7. Daengngern, R., Camacho, C., Kungwan, N. & Irle, S. 2018, "Theoretical Prediction and Analysis of the UV/Visible Absorption and Emission Spectra of Chiral Carbon Nanorings", Journal of Physical Chemistry A, vol. 122, no. 37, pp. 7284-7292.

8. Daengngern, R., Kobayashi, O., Kungwan, N., Ngaojampa, C. & Tachikawa, M. 2020, "Nuclear quantum and H/D isotope effects on three-centered bonding diborane: Path integral molecular dynamics simulations", International Journal of Quantum Chemistry, vol. 120, no. 10.

9. Daengngern, R., Maitarad, P., Shi, L., Zhang, D., Kungwan, N., Promarak, V., Meeprasert, J. & Namuangruk, S. 2018, "Oxotitanium-porphyrin for selective catalytic reduction of NO by NH3: A theoretical mechanism study", New Journal of Chemistry, vol. 42, no. 20, pp. 16806-16813.

10. Daengngern, R., Prommin, C., Rungrotmongkol, T., Promarak, V., Wolschann, P. & Kungwan, N. 2016, "Theoretical investigation of 2-(iminomethyl)phenol in the gas phase as a prototype of ultrafast excited-state intramolecular proton transfer", Chemical Physics Letters, vol. 657, pp. 113-118.

11. Daengngern, R., Salaeh, R., Saelee, T., Kerdpol, K. & Kungwan, N. 2019, "Excited-state intramolecular proton transfer reactions of 2,5-bis(2′-benzoxazolyl)hydroquinone and its water cluster exhibiting single and double proton transfer: A TD-DFT dynamics simulation", Journal of Molecular Liquids, vol. 286.

12. Darai, N., Mahalapbutr, P., Sangpheak, K., Rungnim, C., Wolschann, P., Kungwan, N. & Rungrotmongkol, T. 2020, "In silico screening of chalcones against epstein-barr virus nuclear antigen 1 protein", Songklanakarin Journal of Science and Technology, vol. 42, no. 4, pp. 802-810.

13. Daranarong, D., Techaikool, P., Intatue, W., Daengngern, R., Thomson, K.A., Molloy, R., Kungwan, N., Foster, L.J.R., Boonyawan, D. & Punyodom, W. 2016, "Effect of surface modification of poly(L-lactide-co-ε-caprolactone) membranes by low-pressure plasma on support cell biocompatibility", Surface and Coatings Technology, vol. 306, pp. 328-335.

14. Dokmaisrijan, S. & Kungwan, N. 2019, "LC-BLYP Calculations of the Structures an Photophysical Properties of [1,3]Thiazolo[4,5- b]pyrazine Derivatives in Cyclohexane an Methanol", Journal of Physical Chemistry A, vol. 123, no. 50, pp. 10685-10693.

15. Hadsadee, S., Promarak, V., Sudyoadsuk, T., Keawin, T., Kungwan, N. & Jungsuttiwong, S. 2020, "Theoretical Study on Factors Influencing the Efficiency of D–π′–A′–π–A Isoindigo-Based Sensitizer for Dye-Sensitized Solar Cells", Journal of Electronic Materials, vol. 49, no. 1, pp. 318-332.

16. Hadsadee, S., Rattanawan, R., Tarsang, R., Kungwan, N. & Jungsuttiwong, S. 2017, "Push-Pull N-Annulated Perylene-Based Sensitizers for Dye-Sensitized Solar Cells: Theoretical Property Tuning by DFT/TDDFT", ChemistrySelect, vol. 2, no. 30, pp. 9829-9837.

17. Hanpaibool, C., Chakcharoensap, T., Arifin, Hijikata, Y., Irle, S., Wolschann, P., Kungwan, N., Pongsawasdi, P., Ounjai, P. & Rungrotmongkol, T. 2018, "Theoretical analysis of orientations and tautomerization of genistein in β-cyclodextrin", Journal of Molecular Liquids, vol. 265, pp. 16-23.

18. Hengphasatporn, K., Kungwan, N. & Rungrotmongkol, T. 2019, "Binding pattern and susceptibility of epigallocatechin gallate against envelope protein homodimer of Zika virus: A molecular dynamics study", Journal of Molecular Liquids, vol. 274, pp. 140-147.

19. Hotarat, W., Phunpee, S., Rungnim, C., Wolschann, P., Kungwan, N., Ruktanonchai, U., Rungrotmongkol, T. & Hannongbua, S. 2019, "Encapsulation of alpha-mangostin and hydrophilic beta-cyclodextrins revealed by all-atom molecular dynamics simulations", Journal of Molecular Liquids, vol. 288.

20. Impeng, S., Junkaew, A., Maitarad, P., Kungwan, N., Zhang, D., Shi, L. & Namuangruk, S. 2019, "A MnN4 moiety embedded graphene as a magnetic gas sensor for CO detection: A first principle study", Applied Surface Science, vol. 473, pp. 820-827.

21. Insuwan, W., Rangsriwatananon, K., Meeprasert, J., Namuangruk, S., Surakhot, Y., Kungwan, N. & Jungsuttiwong, S. 2017, "Combined experimental and theoretical investigation on Fluorescence Resonance Energy Transfer of dye loaded on LTL zeolite", Microporous and Mesoporous Materials, vol. 241, pp. 372-382.

22. Intakaew, N., Rithchumpon, P., Prommin, C., Yimklan, S., Kungwan, N., Thavornyutikarn, P. & Meepowpan, P. 2019, "Synthesis and characterization of novel chiral derivatizing agents containing β-keto-anthracene adducts (KAAs) by 1 H-NMR: Aromatic influence and chiral alcohol absolute configuration determination", Organic and Biomolecular Chemistry, vol. 17, no. 3, pp. 541-554.

23. Jetsadawisut, W., Nutho, B., Meeprasert, A., Rungrotmongkol, T., Kungwan, N., Wolschann, P. & Hannongbua, S. 2016, "Susceptibility of inhibitors against 3C protease of coxsackievirus A16 and enterovirus A71 causing hand, foot and mouth disease: A molecular dynamics study", Biophysical chemistry, vol. 219, pp. 9-16.

24. Jiwalak, N., Daengngern, R., Rungrotmongkol, T., Jungsuttiwong, S., Namuangruk, S., Kungwan, N. & Dokmaisrijan, S. 2018, "A spectroscopic study of indigo dye in aqueous solution: A combined experimental and TD-DFT study", Journal of Luminescence, vol. 204, pp. 568-572.

25. Jungsuttiwong, S., Sirithip, K., Prachumrak, N., Tarsang, R., Sudyoadsuk, T., Namuangruk, S., Kungwan, N., Promarak, V. & Keawin, T. 2017, "Significant enhancement in the performance of porphyrin for dye-sensitized solar cells: Aggregation control using chenodeoxycholic acid", New Journal of Chemistry, vol. 41, no. 15, pp. 7081-7091.

26. Jungsuttiwong, S., Wongnongwa, Y., Namuangruk, S., Kungwan, N., Promarak, V. & Kunaseth, M. 2016, "Density functional theory study of elemental mercury adsorption on boron doped graphene surface decorated by transition metals", Applied Surface Science, vol. 362, pp. 140-145.

27. Junkaew, A., Maitarad, P., Arróyave, R., Kungwan, N., Zhang, D., Shi, L. & Namuangruk, S. 2017, "The complete reaction mechanism of H2S desulfurization on an anatase TiO2 (001) surface: A density functional theory investigation", Catalysis Science and Technology, vol. 7, no. 2, pp. 356-365.

28. Junkaew, A., Meeprasert, J., Jansang, B., Kungwan, N. & Namuangruk, S. 2017, "Mechanistic study of NO oxidation on Cr-phthalocyanine: theoretical insight", RSC Advances, vol. 7, no. 15, pp. 8858-8865.

29. Kammarabutr, J., Mahalapbutr, P., Nutho, B., Kungwan, N. & Rungrotmongkol, T. 2019, "Low susceptibility of asunaprevir towards R155K and D168A point mutations in HCV NS3/4A protease: A molecular dynamics simulation", Journal of Molecular Graphics and Modelling, vol. 89, pp. 122-130.

30. Kanlayakan, N., Kerdpol, K., Prommin, C., Salaeh, R., Chansen, W., Sattayanon, C. & Kungwan, N. 2017, "Effects of different proton donor and acceptor groups on excited-state intramolecular proton transfers of amino-type and hydroxy-type hydrogen-bonding molecules: Theoretical insights", New Journal of Chemistry, vol. 41, no. 17, pp. 8761-8771.

31. Keawin, T., Tarsang, R., Sirithip, K., Prachumrak, N., Sudyoadsuk, T., Namuangruk, S., Roncali, J., Kungwan, N., Promarak, V. & Jungsuttiwong, S. 2017, "Anchoring number-performance relationship of zinc-porphyrin sensitizers for dye-sensitized solar cells: A combined experimental and theoretical study", Dyes and Pigments, vol. 136, pp. 697-706.

32. Kerdpol, K., Daengngern, R., Meeprasert, J., Namuangruk, S. & Kungwan, N. 2016, "Theoretical insights into photoinduced proton transfer of 7-hydroxyquinoline via intermolecular hydrogen-bonded wire of mixed methanol and water", Theoretical Chemistry Accounts, vol. 135, no. 8.

33. Kerdpol, K., Kicuntod, J., Wolschann, P., Mori, S., Rungnim, C., Kunaseth, M., Okumura, H., Kungwan, N. & Rungrotmongkol, T. 2019, "Cavity closure of 2-hydroxypropyl-β-cyclodextrin: Replica exchange molecular dynamics simulations", Polymers, vol. 11, no. 1.

34. Khuntawee, W., Kunaseth, M., Rungnim, C., Intagorn, S., Wolschann, P., Kungwan, N., Rungrotmongkol, T. & Hannongbua, S. 2017, "Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics", Journal of Chemical Information and Modeling, vol. 57, no. 4, pp. 778-786.

35. Khuntawee, W., Rungrotmongkol, T., Wolschann, P., Pongsawasdi, P., Kungwan, N., Okumura, H. & Hannongbua, S. 2016, "Conformation study of ε-cyclodextrin: Replica exchange molecular dynamics simulations", Carbohydrate Polymers, vol. 141, pp. 99-105.

36. Kicuntod, J., Khuntawee, W., Wolschann, P., Pongsawasdi, P., Chavasiri, W., Kungwan, N. & Rungrotmongkol, T. 2016, "Inclusion complexation of pinostrobin with various cyclodextrin derivatives", Journal of Molecular Graphics and Modelling, vol. 63, pp. 91-98.

37. Kicuntod, J., Sangpheak, K., Mueller, M., Wolschann, P., Viernstein, H., Yanaka, S., Kato, K., Chavasiri, W., Pongsawasdi, P., Kungwan, N. & Rungrotmongkol, T. 2018, "Theoretical and experimental studies on inclusion complexes of pinostrobin and β-cyclodextrins", Scientia Pharmaceutica, vol. 86, no. 1.

38. Kongkaew, S., Rungrotmongkol, T., Punwong, C., Noguchi, H., Takeuchi, F., Kungwan, N., Wolschann, P. & Hannongbua, S. 2019, "Interactions of HLA-DR and Topoisomerase I Epitope Modulated Genetic Risk for Systemic Sclerosis", Scientific Reports, vol. 9, no. 1.

39. Kruawan, S., Ratanasak, M., Chanajaree, R., Rungrotmongkol, T., Saengsawang, O., Parasuk, V., Kungwan, N. & Hannongbua, S. 2017, "Ethylene insertion in the presence of new alkoxysilane electron donors for Ziegler-Natta catalyzed polyethylene", Computational and Theoretical Chemistry, vol. 1112, pp. 10-19.

40. Kunaseth, M., Mudchimo, T., Namuangruk, S., Kungwan, N., Promarak, V. & Jungsuttiwong, S. 2016, "A DFT study of arsine adsorption on palladium doped graphene: Effects of palladium cluster size", Applied Surface Science, vol. 367, pp. 552-558.

41. Kunaseth, M., Poldorn, P., Junkeaw, A., Meeprasert, J., Rungnim, C., Namuangruk, S., Kungwan, N., Inntam, C. & Jungsuttiwong, S. 2017, "A DFT study of volatile organic compounds adsorption on transition metal deposited graphene", Applied Surface Science, vol. 396, pp. 1712-1718.

42. Kungwan, N., Ngaojampa, C., Ogata, Y., Kawatsu, T., Oba, Y., Kawashima, Y. & Tachikawa, M. 2017, "Solvent dependence of double proton transfer in the formic acid-formamidine complex: Path integral molecular dynamics investigation", Journal of Physical Chemistry A, vol. 121, no. 39, pp. 7324-7334.

43. Li, Y., Sun, C., Song, P., Ma, F., Kungwan, N. & Sun, M. 2018, "Physical insight on mechanism of photoinduced charge transfer in multipolar photoactive molecules", Scientific Reports, vol. 8, no. 1.

44. Limwanich, W., Meepowpan, P., Kungwan, N. & Punyodom, W. 2020, "Influence of butyl group of tin chloride initiators on the non-isothermal DSC ring-opening polymerization of ε-caprolactone: The studies of kinetics, mechanism and polymer synthesis", Thermochimica Acta, vol. 683.

45. Limwanich, W., Meepowpan, P., Kungwan, N. & Punyodom, W. 2018, "Synthesis of poly(Rac-lactide) using Tri-n-butyltin(IV) n-butoxide as initiator: The investigation on stereochemistry and polymerization mechanism", Chiang Mai Journal of Science, vol. 45, no. 5, pp. 2069-2078.

46. Limwanich, W., Meepowpan, P., Kungwan, N. & Punyodom, W. 2016, "Kinetic and mechanistic investigation of the ring-opening polymerization of l-lactide initiated by nBu3SnOnBu using 1H-NMR", Reaction Kinetics, Mechanisms and Catalysis, vol. 119, no. 2, pp. 381-392.

47. Limwanich, W., Phetsuk, S., Meepowpan, P., Kungwan, N. & Punyodom, W. 2017, Influence of molecular weight on the non-isothermal melt crystallization of biodegradable poly(D-Lactide).

48. Limwanich, W., Phetsuk, S., Meepowpan, P., Kungwan, N. & Punyodom, W. 2016, "Kinetics studies of non-isothermal melt crystallization of poly(ε-caprolactone) and poly(L-lactide)", Chiang Mai Journal of Science, vol. 43, no. 2, pp. 329-338.

49. Mahalapbutr, P., Chusuth, P., Kungwan, N., Chavasiri, W., Wolschann, P. & Rungrotmongkol, T. 2017, "Molecular recognition of naphthoquinone-containing compounds against human DNA topoisomerase IIα ATPase domain: A molecular modeling study", Journal of Molecular Liquids, vol. 247, pp. 374-385.

50. Mahalapbutr, P., Darai, N., Panman, W., Opasmahakul, A., Kungwan, N., Hannongbua, S. & Rungrotmongkol, T. 2019, "Atomistic mechanisms underlying the activation of the G protein-coupled sweet receptor heterodimer by sugar alcohol recognition", Scientific Reports, vol. 9, no. 1.

51. Mahalapbutr, P., Darai, N., Panman, W., Opasmahakul, A., Kungwan, N., Hannongbua, S. & Rungrotmongkol, T. 2019, "Publisher Correction: Atomistic mechanisms underlying the activation of the G protein-coupled sweet receptor heterodimer by sugar alcohol recognition (Scientific Reports, (2019), 9, 1, (10205), 10.1038/s41598-019-46668-w)", Scientific Reports, vol. 9, no. 1.

52. Mahalapbutr, P., Nutho, B., Wolschann, P., Chavasiri, W., Kungwan, N. & Rungrotmongkol, T. 2018, "Molecular insights into inclusion complexes of mansonone E and H enantiomers with various β-cyclodextrins", Journal of Molecular Graphics and Modelling, vol. 79, pp. 72-80.

53. Mahalapbutr, P., Thitinanthavet, K., Kedkham, T., Nguyen, H., Theu, L.T.H., Dokmaisrijan, S., Huynh, L., Kungwan, N. & Rungrotmongkol, T. 2019, "A theoretical study on the molecular encapsulation of luteolin and pinocembrin with various derivatized beta-cyclodextrins", Journal of Molecular Structure, vol. 1180, pp. 480-490.

54. Maitarad, P., Han, J., Namuangruk, S., Shi, L., Chitpakdee, C., Meeprasert, J., Junkaew, A., Kungwan, N. & Zhang, D. 2017, "Theoretical guidance and experimental confirmation on catalytic tendency of M-CeO2 (M = Zr, Mn, Ru Or Cu) for NH3-SCR of NO", Molecular Simulation, vol. 43, no. 13-16, pp. 1240-1246.

55. Manojai, N., Daengngern, R., Kerdpol, K., Kungwan, N. & Ngaojampa, C. 2017, "TD-DFT Study of Absorption and Emission Spectra of 2-(2′-Aminophenyl)benzothiazole Derivatives in Water", Journal of Fluorescence, vol. 27, no. 2, pp. 745-754.

56. Manojai, N., Daengngern, R., Kerdpol, K., Ngaojampa, C. & Kungwan, N. 2017, "Heteroatom effect on photophysical properties of 2-(2′-hydroxyphenyl)benzimidazole and its derivatives as fluorescent dyes: A TD-DFT study", Journal of Luminescence, vol. 188, pp. 275-282.

57. Meeprasert, A., Hannongbua, S., Kungwan, N. & Rungrotmongkol, T. 2016, "Effect of D168V mutation in NS3/4A HCV protease on susceptibilities of faldaprevir and danoprevir", Molecular BioSystems, vol. 12, no. 12, pp. 3666-3673.

58. Meeprasert, J., Junkaew, A., Kungwan, N., Jansang, B. & Namuangruk, S. 2016, "A Cr-phthalocyanine monolayer as a potential catalyst for NO reduction investigated by DFT calculations", RSC Advances, vol. 6, no. 25, pp. 20500-20506.

59. Meeprasert, J., Junkaew, A., Rungnim, C., Kunaseth, M., Kungwan, N., Promarak, V. & Namuangruk, S. 2016, "Capability of defective graphene-supported Pd 13 and Ag 13 particles for mercury adsorption", Applied Surface Science, vol. 364, pp. 166-175.

60. Mudchimo, T., Kamchompoo, S., Injongkol, Y., Rattanawan, R., Kungwan, N. & Jungsuttiwong, S. 2020, "Removal of H2S to produce hydrogen in the presence of CO on a transition metal-doped ZSM-12 catalyst: a DFT mechanistic study", Physical Chemistry Chemical Physics, vol. 22, no. 35, pp. 19877-19887.

61. Mudchimo, T., Namuangruk, S., Kungwan, N. & Jungsuttiwong, S. 2018, "Carbon-doped boron nitride nanosheet as a promising metal-free catalyst for NO reduction: DFT mechanistic study", Applied Catalysis A: General, vol. 557, pp. 79-88.

62. Namuangruk, S., Jungsuttiwong, S., Kungwan, N., Promarak, V., Sudyoadsuk, T., Jansang, B. & Ehara, M. 2016, "Coumarin-based donor–π–acceptor organic dyes for a dye-sensitized solar cell: photophysical properties and electron injection mechanism", Theoretical Chemistry Accounts, vol. 135, no. 1, pp. 1-13.

63. Ngaojampa, C., Kawatsu, T., Oba, Y., Kungwan, N. & Tachikawa, M. 2017, "Asymmetric hydrogen bonding in formic acid–nitric acid dimer observed by quantum molecular dynamics simulations", Theoretical Chemistry Accounts, vol. 136, no. 3.

64. Norfun, P., Jumpathong, W., Kungwan, N., Jakmunee, J. & Ounnunkad, K. 2016, "Electroanalytical application of screen-printed carbon electrode modified with conductive graphene oxide-poly(acrylic acid) film for label-free detection of human immunoglobulin G", Chemistry Letters, vol. 45, no. 12, pp. 1444-1446.

65. Norfun, P., Suree, N., Kungwan, N., Punyodom, W., Jakmunee, J. & Ounnunkad, K. 2017, "Electrochemical Detection of Human Interleukin-15 using a Graphene Oxide-Modified Screen-Printed Carbon Electrode", Analytical Letters, vol. 50, no. 7, pp. 1112-1125.

66. Nutho, B., Meeprasert, A., Chulapa, M., Kungwan, N. & Rungrotmongkol, T. 2017, "Screening of hepatitis C NS5B polymerase inhibitors containing benzothiadiazine core: a steered molecular dynamics", Journal of Biomolecular Structure and Dynamics, vol. 35, no. 8, pp. 1743-1757.

67. Nutho, B., Nunthaboot, N., Wolschann, P., Kungwan, N. & Rungrotmongkol, T. 2017, "Metadynamics supports molecular dynamics simulation-based binding affinities of eucalyptol and beta-cyclodextrin inclusion complexes", RSC Advances, vol. 7, no. 80, pp. 50899-50911.

68. Panman, W., Mahalapbutr, P., Saengsawang, O., Rungnim, C., Kungwan, N., Rungrotmongkol, T. & Hannongbua, S. 2019, "Conjugated biopolymer-assisted the binding of polypropylene toward single-walled carbon nanotube: A molecular dynamics simulation", Chiang Mai Journal of Science, vol. 46, no. 3, pp. 547-557.

69. Panman, W., Nutho, B., Chamni, S., Dokmaisrijan, S., Kungwan, N. & Rungrotmongkol, T. 2018, "Computational screening of fatty acid synthase inhibitors against thioesterase domain", Journal of Biomolecular Structure and Dynamics, vol. 36, no. 15, pp. 4114-4125.

70. Phanich, J., Rungrotmongkol, T., Kungwan, N. & Hannongbua, S. 2016, "Role of R292K mutation in influenza H7N9 neuraminidase toward oseltamivir susceptibility: MD and MM/PB(GB)SA study", Journal of computer-aided molecular design, vol. 30, no. 10, pp. 917-926.

71. Phanich, J., Rungrotmongkol, T., Sindhikara, D., Phongphanphanee, S., Yoshida, N., Hirata, F., Kungwan, N. & Hannongbua, S. 2016, "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, vol. 25, no. 1, pp. 147-158.

72. Phanich, J., Threeracheep, S., Kungwan, N., Rungrotmongkol, T. & Hannongbua, S. 2019, "Glycan binding and specificity of viral influenza neuraminidases by classical molecular dynamics and replica exchange molecular dynamics simulations", Journal of Biomolecular Structure and Dynamics, vol. 37, no. 13, pp. 3354-3365.

73. Poldorn, P., Wongnongwa, Y., Namuangruk, S., Kungwan, N., Golovko, V.B., Inceesungvorn, B. & Jungsuttiwong, S. 2020, "Theoretical mechanistic study of CO catalytic oxidation by O2 on an ultra-small 13-atom bimetallic Ag7Au6 cluster", Applied Catalysis A: General, vol. 595.

74. Praikaew, P., Roongcharoen, T., Charoenpanich, A., Kungwan, N. & Wanichacheva, N. 2020, "Near-IR aza-BODIPY-based probe for the selective simultaneous detection of Cu2+ in aqueous buffer solutions and its application in biological samples", Journal of Photochemistry and Photobiology A: Chemistry, vol. 400.

75. Prommin, C., Kanlayakan, N., Chansen, W., Salaeh, R., Kerdpol, K., Daengngern, R. & Kungwan, N. 2017, "Theoretical Insights on Solvent Control of Intramolecular and Intermolecular Proton Transfer of 2-(2′-Hydroxyphenyl)benzimidazole", Journal of Physical Chemistry A, vol. 121, no. 31, pp. 5773-5784.

76. Prommin, C., Kerdpol, K., Saelee, T. & Kungwan, N. 2019, "Effects of π-expansion, an additional hydroxyl group, and substitution on the excited state single and double proton transfer of 2-hydroxybenzaldehyde and its relative compounds: TD-DFT static and dynamic study", New Journal of Chemistry, vol. 43, no. 48, pp. 19107-19119.

77. Rattanawan, R., Promarak, V., Sudyoadsuk, T., Namuangruk, S., Kungwan, N., Yuan, S. & Jungsuttiwong, S. 2016, "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, vol. 322-323, pp. 16-26.

78. Reangchim, P., Saelee, T., Itthibenchapong, V., Junkaew, A., Chanlek, N., Eiad-Ua, A., Kungwan, N. & Faungnawakij, K. 2019, "Role of Sn promoter in Ni/Al2O3 catalyst for the deoxygenation of stearic acid and coke formation: Experimental and theoretical studies", Catalysis Science and Technology, vol. 9, no. 13, pp. 3361-3372.

79. Roongcharoen, T., Impeng, S., Kungwan, N. & Namuangruk, S. 2020, "Revealing the effect of N-content in Fe doped graphene on its catalytic performance for direct oxidation of methane to methanol", Applied Surface Science, vol. 527.

80. Roongcharoen, T., Kungwan, N., Daengngern, R., Sattayanon, C. & Namuangruk, S. 2019, "Nitric oxide oxidation on warped nanographene (C80H30): a DFT study", Theoretical Chemistry Accounts, vol. 138, no. 1.

81. Rungnim, C., Chanajaree, R., Rungrotmongkol, T., Hannongbua, S., Kungwan, N., Wolschann, P., Karpfen, A. & Parasuk, V. 2016, "How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?", Journal of Molecular Modeling, vol. 22, no. 4.

82. Rungnim, C., Faungnawakij, K., Sano, N., Kungwan, N. & Namuangruk, S. 2018, "Hydrogen storage performance of platinum supported carbon nanohorns: A DFT study of reaction mechanisms, thermodynamics, and kinetics", International Journal of Hydrogen Energy, vol. 43, no. 52, pp. 23336-23345.

83. Rungnim, C., Promarak, V., Hannongbua, S., Kungwan, N. & Namuangruk, S. 2016, "Complete reaction mechanisms of mercury oxidation on halogenated activated carbon", Journal of hazardous materials, vol. 310, pp. 253-260.

84. Rungnim, C., Rungrotmongkol, T., Kungwan, N. & Hannongbua, S. 2016, "Protein–protein interactions between SWCNT/chitosan/EGF and EGF receptor: a model of drug delivery system", Journal of Biomolecular Structure and Dynamics, vol. 34, no. 9, pp. 1919-1929.

85. Rungrotmongkol, T., Chakcharoensap, T., Pongsawasdi, P., Kungwan, N. & Wolschann, P. 2018, "The inclusion complexation of daidzein with β-cyclodextrin and 2,6-dimethyl-β-cyclodextrin: a theoretical and experimental study", Monatshefte fur Chemie, vol. 149, no. 10, pp. 1739-1747.

86. Saelee, T., Namuangruk, S., Kungwan, N. & Junkaew, A. 2018, "Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)", Journal of Physical Chemistry C, vol. 122, no. 26, pp. 14678-14690.

87. Salaeh, R., Faungnawakij, K., Kungwan, N. & Hirunsit, P. 2020, "The Role of Metal Species on Aldehyde Hydrogenation over Co13 and Ni13 Supported on γ-Al2O3(110) Surfaces: A Theoretical Study", ChemistrySelect, vol. 5, no. 13, pp. 4058-4068.

88. Salaeh, R., Prommin, C., Chansen, W., Kerdpol, K., Daengngern, R. & Kungwan, N. 2018, "The effect of protic solvents on the excited state proton transfer of 3-hydroxyflavone: A TD-DFT static and molecular dynamics study", Journal of Molecular Liquids, vol. 252, pp. 428-438.

89. Sangpheak, K., Mueller, M., Darai, N., Wolschann, P., Suwattanasophon, C., Ruga, R., Chavasiri, W., Seetaha, S., Choowongkomon, K., Kungwan, N., Rungnim, C. & Rungrotmongkol, T. 2019, "Computational screening of chalcones acting against topoisomerase IIα and their cytotoxicity towards cancer cell lines", Journal of Enzyme Inhibition and Medicinal Chemistry, vol. 34, no. 1, pp. 134-143.

90. Sattayanon, C., Namuangruk, S., Kungwan, N. & Kunaseth, M. 2017, "Reaction and free-energy pathways of hydrogen activation on partially promoted metal edge of CoMoS and NiMoS: A DFT and thermodynamics study", Fuel Processing Technology, vol. 166, pp. 217-227.

91. Silawanich, A., Muangpil, S., Kungwan, N., Meepowpan, P., Punyodom, W. & Lawan, N. 2016, "Theoretical study of efficiency comparison of Ti (IV) alkoxides as initiators for ring-opening polymerization of ε-caprolactone", Computational and Theoretical Chemistry, vol. 1090, pp. 17-22.

92. Sriphumrat, K., Thongsamai, P., Chairat, M., Saensuk, P., Kungwan, N. & Dokmaisrijan, S. 2020, "Molecular interactions and binding free energy of polydopamine and methylene blue: A DFT study", Walailak Journal of Science and Technology, vol. 17, no. 7, pp. 719-725.

93. Suda, M., Takashina, N., Namuangruk, S., Kungwan, N., Sakurai, H. & Yamamoto, H.M. 2017, "N-Type Superconductivity in an Organic Mott Insulator Induced by Light-Driven Electron-Doping", Advanced Materials, vol. 29, no. 33.

94. Sukpattanacharoen, C., Salaeh, R., Promarak, V., Escudero, D. & Kungwan, N. 2019, "Heteroatom substitution effect on electronic structures, photophysical properties, and excited-state intramolecular proton transfer processes of 3-hydroxyflavone and its analogues: A TD-DFT study", Journal of Molecular Structure, vol. 1195, pp. 280-292.

95. Surakhot, Y., Laszlo, V., Chitpakdee, C., Promarak, V., Sudyoadsuk, T., Kungwan, N., Kowalczyk, T., Irle, S. & Jungsuttiwong, S. 2017, "Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells", Journal of Computational Chemistry, vol. 38, no. 12, pp. 901-909.

96. Tan, J., Namuangruk, S., Kong, W., Kungwan, N., Guo, J. & Wang, C. 2016, "Manipulation of Amorphous-to-Crystalline Transformation: Towards the Construction of Covalent Organic Framework Hybrid Microspheres with NIR Photothermal Conversion Ability", Angewandte Chemie - International Edition, vol. 55, no. 45, pp. 13979-13984.

97. Thangsunan, P., Kittiwachana, S., Meepowpan, P., Kungwan, N., Prangkio, P., Hannongbua, S. & Suree, N. 2016, "Rapid activity prediction of HIV-1 integrase inhibitors: harnessing docking energetic components for empirical scoring by chemometric and artificial neural network approaches", Journal of computer-aided molecular design, vol. 30, no. 6, pp. 471-488.

98. Thompho, S., Saengsawang, O., Rungrotmongkol, T., Kungwan, N. & Hannongbua, S. 2018, "Structure and electronic properties of deformed single-walled carbon nanotubes: quantum calculations", Structural Chemistry, vol. 29, no. 1, pp. 39-47.

99. Tunsrichon, S., Sukpattanacharoen, C., Escudero, D., Kungwan, N., Youngme, S. & Boonmak, J. 2020, "A Solid-State Luminescent Cd(II) Supramolecular Coordination Framework Based on Mixed Luminophores as a Sensor for Discriminatively Selective Detection of Amine Vapors", Inorganic chemistry, vol. 59, no. 9, pp. 6176-6186.

100. Wongnongwa, Y., Kidkhunthod, P., Sukkha, U., Pengpanich, S., Thavornprasert, K.-., Phupanit, J., Kungwan, N., Feng, G., Keawin, T. & Jungsuttiwong, S. 2020, "Local structure elucidation and reaction mechanism of light naphtha aromatization over Ga embedded H-ZSM-5 zeolite: Combined DFT and experimental study", Microporous and Mesoporous Materials, vol. 306.

101. Wongnongwa, Y., Namuangruk, S., Kungwan, N. & Jungsuttiwong, S. 2018, "Catalytic reduction mechanism of deoxygenation of NO via the CO-reaction pathway using nanoalloy Ag7Au6 clusters: Density functional theory investigation", New Journal of Chemistry, vol. 42, no. 17, pp. 14120-14127.

102. Wongnongwa, Y., Namuangruk, S., Kungwan, N. & Jungsuttiwong, S. 2017, "Mechanistic study of CO oxidation by N2O over Ag7Au6 cluster investigated by DFT methods", Applied Catalysis A: General, vol. 538, pp. 99-106.

103. Wongpituk, P., Nutho, B., Panman, W., Kungwan, N., Wolschann, P., Rungrotmongkol, T. & Nunthaboot, N. 2017, "Structural dynamics and binding free energy of neral-cyclodextrins inclusion complexes: Molecular dynamics simulation", Molecular Simulation, vol. 43, no. 13-16, pp. 1356-1363.

104. Yodsin, N., Rungnim, C., Promarak, V., Namuangruk, S., Kungwan, N., Rattanawan, R. & Jungsuttiwong, S. 2018, "Influence of hydrogen spillover on Pt-decorated carbon nanocones for enhancing hydrogen storage capacity: A DFT mechanistic study", Physical Chemistry Chemical Physics, vol. 20, no. 32, pp. 21194-21203.

105. Yuan, F., Li, J., Namuangruk, S., Kungwan, N., Guo, J. & Wang, C. 2017, "Microporous, Self-Segregated, Graphenal Polymer Nanosheets Prepared by Dehydrogenative Condensation of Aza-PAHs Building Blocks in the Solid State", Chemistry of Materials, vol. 29, no. 9, pp. 3971-3979.

 RESEARCH GRANTS  (2000-2009)

Research Topic            Theoretical Study of the Ring-Opening Polymerization of e-Caprolactone Initiated by Novel Tin(II) alkoxides

Sources of Funding       Ministry of Science and Technology

Time Duration               1 Year (1 October 2008 – 30 September 2009)

Budget                           250,000 baht

Status of Participation   Principal Investigator

Research Topic            Theorectical investigation of the conformation and excitation energies of p-conjugated oligothiophenes as hole-transporting materials in OLEDs: TD-DFT study

Sources of Funding       NRCT (National Research Council of Thailand)

Time Duration                1 Year (1 October 2009 – 30 September 2010)

Budget                           250,000 baht

Status of Participation   Co-Principal Investigator

Research Topic            Synthesis, Characterisation and Kinetic Studies of Novel Organotin Initiators for Controlled Ring-opening Polymerisation of Cyclic Esters

Sources of Funding       National Metal and Materials Technology Center (MTEC)

Time Duration                2 Years (20 April 2009 – 19 April 2011)

Budget                           800,000 baht

Status of Participation   Co-Principal Investigator

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 OVERSEAS LINKS

Professor Scott A. Hewitt, Department of Chemistry and Biochemistry, California State University, Fullerton.California, USA.

Professor Mario Barbatti, Institute for Theoretical chemistry, Vienna, Austria.

Professor Thanh N. Thuong, Department of Chemistry, University of Utah, Utah, USA.

 NO DATA