International Publications
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- Janprapa, N.; Vchirawongkwin, V.; Kritayakornupong, C. (2020) Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-phenylene derivatives: A DFT study. Theoretical Chemistry Accounts, 139(7), 107.
- Janprapa, N.; Vchirawongkwin, V.; Kritayakornupong, C. (2018) Substituent effects on furan-phenylene copolymer for photovoltaic improvement: A density functional study. Chemical Physics, 510, 60-69.
- Ariyageadsakul, P.; Vchirawongkwin, V.; Kritayakornupong, C. (2017) Role and impact of differently charged polypyrrole on formaldehyde sensing behavior. Synthetic Metals, 230, 27-38.
- Ariyageadsakul, P.; Vchirawongkwin, V.; Kritayakornupong, C. (2016) Determination of toxic carbonyl species including acetone, formaldehyde and phosgene by polyaniline emeraldine gas sensor using DFT calculation. Sensors and Actuators B: Chemical, 232, 165-174.
- Vchirawongkwin, S.; Kritayakornupong, C.; Tongraar, A.; Vchirawongkwin, V. (2014) Hydration properties determining the reactivity of nitrite in aqueous solution. Dalton Transactions, 43(32), 12164-12174.
- Vchirawongkwin, V.; Tongraar, A.; Kritayakornupong, C. (2014) Characterization of structure and dynamics of the solvated indium(III) ion by an extended QM/MM molecular dynamics simulation. Computational and Theoretical Chemistry, 1050, 74-82.
- Trinapakul, M.; Kritayakornupong, C.; Tongraar, A.; Vchirawongkwin, V. (2013) Active site of the solvated thiosulfate ion characterized by hydration structures and dynamics. Dalton Transactions, 42(30), 10807-10817.
- Ariyageadsakul, P.; Kritayakornupong, C. (2012) A quantum study of dihydrogen binding to the lithium alkoxide doped covalent organic framework-105. e-Journal of Surface Science and Nanotechnology, 10, 203-206.
- Vchirawongkwin, V.; Kritayakornupong, C.; Tongraar, A.; Rode, B.M. (2012) Characterization of structure and dynamics of an aqueous scandium(III) ion by an extended ab initio QM/MM molecular dynamics simulation. Dalton Transactions, 41(38), 11889-11897.
- Vchirawongkwin, V.; Pornpiganon, C.; Kritayakornupong, C.; Tongraar, A.; Rode, B.M. (2012) The stability of bisulfite and sulfonate ions in aqueous solution characterized by hydration structure and dynamics. Journal of Physical Chemistry B, 116(37), 11498-11507.
- Vchirawongkwin, V.; Kritayakornupong, C.; Tongraar, A. (2011) Characterization of the structure and dynamics of an aqueous Hg2+ solution by an ab initio molecular dynamics study. Journal of Molecular Liquids, 163(3), 147-152.
- Vchirawongkwin, V.; Kritayakornupong, C.; Tongraar, A.; Rode, B.M. (2011) Symmetry breaking and hydration structure of carbonate and nitrate in aqueous solutions: A study by ab initio quantum mechanical charge field molecular dynamics. Journal of Physical Chemistry B, 115(43), 12527-12536.
- Kritayakornupong, C.; Hannongbua, S. (2010) Temperature effects on the structure and dynamics of the Jahn-Teller distorted Cr2+ ion in aqueous solution: A hybrid QM/MM molecular dynamics simulation. Dalton Transactions, 39(5), 1176-1178.
- Kritayakornupong, C.; Vchirawongkwin, V.; Rode, B.M. (2010) An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution. Journal of Computational Chemistry, 31(8), 1785-1792.
- Kritayakornupong, C.; Vchirawongkwin, V.; Rode, B.M. (2010) Determination of structure and dynamics of the solvated bisulfide (HS-) ion by ab initio QMCF molecular dynamics. Journal of Physical Chemistry B, 114(40), 12883-12887.
- Vchirawongkwin, V.; Kritayakornupong, C.; Rode, B.M. (2010) Structural and dynamical properties and vibrational spectra of bisulfate ion in water: A study by ab initio quantum mechanical charge field molecular dynamics. Journal of Physical Chemistry B, 114(35), 11561-11569.
- Kritayakornupong, C. (2009) Structural and dynamical properties of the V3+ ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation. Journal of Computational Chemistry, 30(16), 2777-2783.
- Vchirawongkwin, V.; Kritayakornupong, C.; Ruangpornvisuti, V.; Rode, B.M. (2009) Inter- and intra-molecular OH stretching modes of bicarbonate in aqueous solution. Journal of Molecular Structure: THEOCHEM, 913(1-3), 236-239.
- Kritayakornupong, C. (2008) The Jahn-Teller effect of the Ag2+ ion in aqueous solution: A hybrid ab initio quantum mechanical/molecular mechanical molecular dynamics simulation. Chemical Physics Letters, 455(4-6), 207-212.
- Kritayakornupong, C. (2008) The Jahn-Teller effect of the Cr2+ ion in aqueous solution: Ab initio QM/MM molecular dynamics simulations. Journal of Computational Chemistry, 29(1), 115-121.
- Kritayakornupong, C.; Vchirawongkwin, V.; Hofer, T.S.; Rode, B.M. (2008) Structural and dynamical properties of hydrogen fluoride in aqueous solution: An ab initio quantum mechanical charge field molecular dynamics simulation. Journal of Physical Chemistry B, 112(38), 12032-12037.
- Pianwanit, A.; Kritayakornupong, C.; Vongachariya, A.; Selphusit, N.; Ploymeerusmee, T.; Remsungnen, T.; Nuntasri, D.; Fritzsche, S.; Hannongbua, S. (2008) The optimal binding sites of CH4 and CO2 molecules on the metal-organic framework MOF-5: ONIOM calculations. Chemical Physics, 349(1-3), 77-82.
- Pinisakul, A.; Kritayakornupong, C.; Ruangpornvisuti, V. (2008) Molecular modeling of nitrosamines adsorbed on H-ZSM-5 zeolite: An ONIOM study. Journal of Molecular Modeling, 14(11), 1035-1041.
- Yongprapat, S.; Therdthianwong, S.; Kritayakornupong, C. (2008) Ab initio calculations on the early growth state of Pt on TiO2(110) rutile and the role of CO molecule. Computational Materials Science, 44(2), 536-541.
- Kritayakornupong, C. (2007) Ab initio QM/MM molecular dynamics simulations of Ru3+ in aqueous solution. Chemical Physics Letters, 441(4-6), 226-231.
- Kritayakornupong, C.; Hannongbua, S. (2007) Structure and dynamics of high-spin Ru2+ in aqueous solution: Ab initio QM/MM molecular dynamics simulation. Chemical Physics, 332(1), 95-101.
- Kritayakornupong, C.; Plankensteiner, K.; Rode, B.M. (2004) Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation. Journal of Computational Chemistry, 25(13), 1576-1583.
- Kritayakornupong, C.; Plankensteiner, K.; Rode, B.M. (2004) The Jahn-Teller effect of the TiIII ion in aqueous solution: Extended ab initio QM/MM molecular dynamics simulations. ChemPhysChem, 5(10), 1499-1506.
- Kritayakornupong, C.; Plankensteiner, K.; Rode, B.M. (2003) Dynamics in the hydration shell of Hg2+ ion: classical and ab initio QM/MM molecular dynamics simulations. Chemical Physics Letters, 371(3,4), 438-444.
- Kritayakornupong, C.; Plankensteiner, K.; Rode, B.M. (2003) Structural and dynamical properties of Co(III) in aqueous solution: Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation. Journal of Chemical Physics, 119(12), 6068-6072.
- Kritayakornupong, C.; Plankensteiner, K.; Rode, B.M. (2003) Structure and dynamics of the Cd2+ ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation. Journal of Physical Chemistry A, 107(48), 10330-10334.
- Kritayakornupong, C.; Rode, B.M. (2003) Molecular dynamics simulations of Hg2+ in aqueous solution including N-body effects. Journal of Chemical Physics, 118(11), 5065-5070.
- Kritayakornupong, C.; Yaguee, J.I.; Rode, B.M. (2002) Molecular dynamics simulations of the hydrated trivalent transition metal ions Ti3+, Cr3+, and Co3+. Journal of Physical Chemistry A, 106(44), 10584-10589.
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