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Yuthana Tantirungrotechai
Researcher at Thammasat University
Publications - 35
Citations - 574
Yuthana Tantirungrotechai is an academic researcher from Thammasat University. The author has contributed to research in topics: Density functional theory & Chemistry. The author has an hindex of 12, co-authored 31 publications receiving 424 citations. Previous affiliations of Yuthana Tantirungrotechai include Thailand National Science and Technology Development Agency & Mahidol University.
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Journal ArticleDOI
Scaling factors for vibrational frequencies and zero-point vibrational energies of some recently developed exchange-correlation functionals
Yuthana Tantirungrotechai,Ketthip Phanasant,Supacharee Roddecha,Panida Surawatanawong,Vallaya Sutthikhum,Jumras Limtrakul +5 more
TL;DR: In this paper, the scaling factors for the vibrational frequencies and zero-point vibrational energies evaluated at various combinations of recently developed exchange-correlation functionals and various basis sets are reported.
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OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes.
Rangsiman Ketkaew,Yuthana Tantirungrotechai,Phimphaka Harding,Guillaume Chastanet,Philippe Guionneau,Mathieu Marchivie,David J. Harding +6 more
TL;DR: OctaDist computes the octahedral distortion parameters initially designed in the context of the spin-crossover phenomenon and denoted ζ, Σ, and Θ from standard structural files.
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Mechanistic Investigation on 1,5- to 2,6-Dimethylnaphthalene Isomerization Catalyzed by Acidic β Zeolite: ONIOM Study with an M06-L Functional
Chawanwit Kumsapaya,Karan Bobuatong,Pipat Khongpracha,Yuthana Tantirungrotechai,Jumras Limtrakul +4 more
TL;DR: In this article, the isomerization of 1,5- to 2,6-dimethylnaphthalene (DMN) over β zeolite has been investigated by applying a newly developed density functional named M06-L, incorporated into the ONIOM scheme.
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Mechanism of Ni N-heterocyclic carbene catalyst for C–O bond hydrogenolysis of diphenyl ether: a density functional study
Boodsarin Sawatlon,Taveechai Wititsuwannakul,Yuthana Tantirungrotechai,Panida Surawatanawong +3 more
TL;DR: The calculations revealed that diphenyl ether is not only a substrate, but also serves as a ligand to stabilize the Ni-SIPr complex, which is in agreement with the experimental results, in that the major products are phenol and trifluoromethylbenzene.
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A DFT investigation of methanolysis and hydrolysis of triacetin
TL;DR: In this article, the thermodynamic and kinetic aspects of the methanolysis and hydrolysis reactions of glycerol triacetate or triacetin, a model triacylglycerol compound, were investigated by using Density Functional Theory at the B3LYP/6-31++G(d,p) level of calculation.