Yuthana Tantirungrotechai

Yuthana Tantirungrotechai

Computational Chemist

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Posts

Future Blog Post

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Blog Post number 4

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Blog Post number 3

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Blog Post number 2

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Blog Post number 1

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portfolio

publications

Magnetizabilities of ring-structured molecules, [8]-cyclacene, [8]-BN-cyclacene and [8]-collarene, and their effect on 3He nuclear shielding tensor

Published in Bulletin of the Chemical Society of Japan, 2003

Cited by: 7

Recommended citation: Somsak Tonmunphean, Atchara Wijitkosoom, Yuthana Tantirungrotechai, Narin Nuttavut, Jumras Limtrakul,"Magnetizabilities of ring-structured molecules, [8]-cyclacene, [8]-BN-cyclacene and [8]-collarene, and their effect on 3He nuclear shielding tensor." Bulletin of the Chemical Society of Japan, 2003.
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Influence of stereoisomer of dispiro-1,2,4,5-tetraoxanes on their binding mode with heme and on antimalarial activity: Molecular docking studies

Published in Bioorganic and Medicinal Chemistry, 2004

Cited by: 18

Recommended citation: Somsak Tonmunphean, Atchara Wijitkosoom, Yuthana Tantirungrotechai,"Influence of stereoisomer of dispiro-1,2,4,5-tetraoxanes on their binding mode with heme and on antimalarial activity: Molecular docking studies." Bioorganic and Medicinal Chemistry, 2004.
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Scaling factors for vibrational frequencies and zero-point vibrational energies of some recently developed exchange-correlation functionals

Published in Journal of Molecular Structure: THEOCHEM, 2006

Cited by: 121

Recommended citation: Yuthana Tantirungrotechai, Ketthip Phanasant, Supacharee Roddecha, Panida Surawatanawong, Vallaya Sutthikhum, Jumras Limtrakul,"Scaling factors for vibrational frequencies and zero-point vibrational energies of some recently developed exchange-correlation functionals." Journal of Molecular Structure: THEOCHEM, 2006.
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Decomposition of nitrous oxide on carbon nanotubes

Published in Journal of Molecular Graphics and Modelling, 2007

Cited by: 17

Recommended citation: Supawadee Namuangruk, Pipat Khongpracha, Yuthana Tantirungrotechai, Jumras Limtrakul,"Decomposition of nitrous oxide on carbon nanotubes." Journal of Molecular Graphics and Modelling, 2007.
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SixC1-xO2 alloys: A possible route to stabilize carbon-based silica-like solids?

Published in Solid State Communications, 2007

Cited by: 17; All Open Access, Green Open Access

Recommended citation: Assa Aravindh, Artoto Arkundato, Sonali Barman, Stefano Baroni, B.L. Bhargava, K.R.S. Chandrakumar, Wei Chen, Roby Cherian, Andrea Corso, Soumendu Datta, Stefano Gironcoli, Suman Dhayal, Alok Dixit, Sudipta Dutta, Pavel D'yachkov, Calin Floare, Nirmal Ganguli, Shreemoyee Ganguly, Ralph Gebauer, Saurabh Ghosh, Paolo Giannozzi, Govind, Alison Hatt, K.P.S.S. Hembram, Mighfar Imam, V. Jayalakshmi, C.S. Jayanthi, Tuhina Kelkar, Anil Kumar, Jun Lee, Mal-Soon Lee, Dayana Lonappan, Priya Mahadevan, Sairam Mallajosyula, Madhura Marathe, Nicola Marzari, Brent Melot, Nicholas Miller, Joseph Morrone, Sachin Nanavati, Asiri Nanayakkara, Prithwish Nandi, Shobhana Narasimhan, Bhaarati Natarajan, Fahmida Parvin, Sujata Paul, Kalpataru Pradhan, G. Praveena, Dasari Prasad, Himanshu Poswal, Bhalchandra Pujari, Raghani Pushpa, K. Reddy, Srijan Saha, Carlo Sbraccia, Sandro Scandolo, Prasenjit Seal, Ghazal Shafai, K.V. Shanavas, James Simrall, Aarti Srirangarajan, Vipul Srivastava, Mina Talati, Yuthana Tantirungrotechai, Kartick Tarafder, Tiju Thomas, T. Uthayathasan,"SixC1-xO2 alloys: A possible route to stabilize carbon-based silica-like solids?." Solid State Communications, 2007.
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A mechanistic investigation on 1,5- to 2,6-dimethylnaphthalene isomerization catalyzed by acidic beta zeolite: An ONIOM study with a newly developed density functional theory

Published in Technical Proceedings of the 2009 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2009, 2009

Cited by: 0

Recommended citation: Chawanwit Kumsapaya, Karan Bobuatong, Saowapak Choomwattana, Pipat Khongpracha, Yuthana Tantirungrotechai, Jumras Limtrakul,"A mechanistic investigation on 1,5- to 2,6-dimethylnaphthalene isomerization catalyzed by acidic beta zeolite: An ONIOM study with a newly developed density functional theory." Technical Proceedings of the 2009 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2009, 2009.
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CoMFA and CoMSIA studies on a new series of xanthone derivatives against the oral human epidermoid carcinoma (KB) cancer cell line

Published in Monatshefte fur Chemie, 2009

Cited by: 9

Recommended citation: Ketthip Suphavanich, Phornphimon Maitarad, Supa Hannongbua, Pichit Sudta, Sunit Suksamrarn, Yuthana Tantirungrotechai, Jumras Limtrakul,"CoMFA and CoMSIA studies on a new series of xanthone derivatives against the oral human epidermoid carcinoma (KB) cancer cell line." Monatshefte fur Chemie, 2009.
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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

Published in Journal of Physical Chemistry C, 2009

Cited by: 59

Recommended citation: Chawanwit Kumsapaya, Karan Bobuatong, Pipat Khongpracha, Yuthana Tantirungrotechai, Jumras Limtrakul,"Mechanistic investigation on 1,5- to 2,6-dimethylnaphthalene isomerization catalyzed by acidic β zeolite: ONIOM study with an M06-L functional." Journal of Physical Chemistry C, 2009.
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A density functional theory investigation on intramolecular hydrogen transfer of the [Os3(CO)11P(OMe)3(Ru(η5- C5H5))2] cluster

Published in Bulletin of the Korean Chemical Society, 2010

Cited by: 1; All Open Access, Bronze Open Access

Recommended citation: Radchada Buntem, Kraiwan Punyain, Yuthana Tantirungrotechai, Paul Raithby, Jack Lewis,"A density functional theory investigation on intramolecular hydrogen transfer of the [Os3(CO)11P(OMe)3(Ru(η5- C5H5))2] cluster." Bulletin of the Korean Chemical Society, 2010.
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A performance study of density functional theory with empirical dispersion corrections and spin-component scaled second-order Møller-Plesset perturbation theory on adsorbate-zeolite interactions

Published in Journal of Molecular Structure: THEOCHEM, 2010

Cited by: 12

Recommended citation: Pornthip Tongying, Yuthana Tantirungrotechai,"A performance study of density functional theory with empirical dispersion corrections and spin-component scaled second-order Møller-Plesset perturbation theory on adsorbate-zeolite interactions." Journal of Molecular Structure: THEOCHEM, 2010.
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DichloridobisN,N-diethyl-4-[(pyridin-2-yl-κN)diazen-yl]anilinezinc

Published in Acta Crystallographica Section E: Structure Reports Online, 2011

Cited by: 2; All Open Access, Gold Open Access, Green Open Access

Recommended citation: Nararak Leesakul, Chaveng Pakawatchai, Saowanit Saithong, Yuthana Tantirungrotechai, Kwanchanok Kwanplod,"DichloridobisN,N-diethyl-4-[(pyridin-2-yl-κN)diazen-yl]anilinezinc." Acta Crystallographica Section E: Structure Reports Online, 2011.
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Photoactive azoimine dyes: 4-(2-Pyridylazo)-N,N-diethylaniline and 4-(2-pyridylazo)-N,N-dimethylaniline: Computational and experimental investigation

Published in Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2012

Cited by: 20

Recommended citation: Suthirat Yoopensuk, Pornthip Tongying, Kanidtha Hansongnern, Chaveng Pakawatchai, Saowanit Saithong, Yuthana Tantirungrotechai, Nararak Leesakul,"Photoactive azoimine dyes: 4-(2-Pyridylazo)-N,N-diethylaniline and 4-(2-pyridylazo)-N,N-dimethylaniline: Computational and experimental investigation." Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2012.
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Microwave-assisted one-pot functionalization of metal-organic framework MIL-53(Al)-NH2 with copper(ii) complexes and its application in olefin oxidation

Published in Catalysis Science and Technology, 2017

Cited by: 39

Recommended citation: T. Bunchuay, R. Ketkaew, P. Chotmongkolsap, T. Chutimasakul, J. Kanarat, Y. Tantirungrotechai, J. Tantirungrotechai,"Microwave-assisted one-pot functionalization of metal-organic framework MIL-53(Al)-NH2 with copper(ii) complexes and its application in olefin oxidation." Catalysis Science and Technology, 2017.
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Synthesis, characterization, and biological studies of novel Ni(II) and Zn(II) complexes with 5-chloro-2-(phenylazo)pyridine

Published in ScienceAsia, 2017

Cited by: 5; All Open Access, Gold Open Access

Recommended citation: Luksamee Vittaya, Nararak Leesakul, Saowanit Saithong, Souwalak Phongpaichit, Phoom Chumponanomakun, Theerapoom Boonprab, Kittipong Chainok, Yuthana Tantirungrotechai,"Synthesis, characterization, and biological studies of novel Ni(II) and Zn(II) complexes with 5-chloro-2-(phenylazo)pyridine." ScienceAsia, 2017.
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Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self-Avoiding Model on Mechanical Properties

Published in Macromolecular Theory and Simulations, 2018

Cited by: 13

Recommended citation: Rangsiman Ketkaew, Yuthana Tantirungrotechai,"Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self-Avoiding Model on Mechanical Properties." Macromolecular Theory and Simulations, 2018.
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Half-sandwich ruthenium (II) p-cymene complexes based on organophosphorus ligands: Structure determination, computational investigation, in vitro antiproliferative effect in breast cancer cells and antimicrobial activity

Published in Polyhedron, 2021

Cited by: 24

Recommended citation: Ekkapong Klaimanee, Tidarat Nhukeaw, Saowanit Saithong, Adisorn Ratanaphan, Souwalak Phongpaichit, Yuthana Tantirungrotechai, Nararak Leesakul,"Half-sandwich ruthenium (II) p-cymene complexes based on organophosphorus ligands: Structure determination, computational investigation, in vitro antiproliferative effect in breast cancer cells and antimicrobial activity." Polyhedron, 2021.
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Non-covalent interactions between graphene and cluster of ruthenium oxides and vanadium oxides: A dispersion-corrected density functional theory study

Published in Chiang Mai Journal of Science, 2021

Cited by: 0

Recommended citation: Paphawarin Kheownil, Parameat Seesopha, Sawitree Chuaychoocherd, Panichakorn Jaiyong, Yuthana Tantirungrotechai,"Non-covalent interactions between graphene and cluster of ruthenium oxides and vanadium oxides: A dispersion-corrected density functional theory study." Chiang Mai Journal of Science, 2021.
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Dimeric γ-lactone derivatives from the soil-derived fungus Lasiodiplodia theobromae NSTRU-PN1.4

Published in Natural Product Research, 2022

Cited by: 2; All Open Access, Green Open Access

Recommended citation: Jiraporn Arunpanichlert, Vatcharin Rukachaisirikul, Titima Chaiwarin, Yuthana Tantirungrotechai, Nanthaphong Khamthong, Souwalak Phongpaichit, Sumalee Liamthong, Jariya Sakayaroj,"Dimeric γ-lactone derivatives from the soil-derived fungus Lasiodiplodia theobromae NSTRU-PN1.4." Natural Product Research, 2022.
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Iridium(III) complexes based on cyanomethane and cyanamide ligands with luminescence quenching properties for Fe(III) sensing and biological activities

Published in Polyhedron, 2023

Cited by: 5

Recommended citation: Thitirat Temram, Ekapong Klaimanee, Saowanit Saithong, Pongsaton Amornpitoksuk, Souwalak Phongpaichit, Adisorn Ratanaphan, Yuthana Tantirungrotechai, Nararak Leesakul,"Iridium(III) complexes based on cyanomethane and cyanamide ligands with luminescence quenching properties for Fe(III) sensing and biological activities." Polyhedron, 2023.
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Room-Temperature Lewis Acid Organocatalysts for Bulk Ring-Opening Polymerization of Bis-Lithium N-Heterocyclic Carbenes Complexes Activated on ε-Caprolactone: Synthetic, Experimental, and Density Functional Theory of Mechanistic Studies

Published in Macromolecular Chemistry and Physics, 2023

Cited by: 5

Recommended citation: Nathaporn Cheechana, Natthapol Akkravijitkul, Nopawit Khamto, Puracheth Rithchumpon, Thiti Junpirom, Wanich Limwanich, Winita Punyodom, Yuthana Tantirungrotechai, Piyarat Nimmanpipug, Puttinan Meepowpan,"Room-Temperature Lewis Acid Organocatalysts for Bulk Ring-Opening Polymerization of Bis-Lithium N-Heterocyclic Carbenes Complexes Activated on ε-Caprolactone: Synthetic, Experimental, and Density Functional Theory of Mechanistic Studies." Macromolecular Chemistry and Physics, 2023.
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Effect of Functional Groups in Lipid Molecules on the Stability of Nanostructured Lipid Carriers: Experimental and Computational Investigations

Published in ACS Omega, 2024

Cited by: 18; All Open Access, Gold Open Access, Green Open Access

Recommended citation: Warangkana Pornputtapitak, Yenruedee Thiangjit, Yuthana Tantirungrotechai,"Effect of Functional Groups in Lipid Molecules on the Stability of Nanostructured Lipid Carriers: Experimental and Computational Investigations." ACS Omega, 2024.
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Dye adsorption selectivity in pristine and aluminum-doped MCM-41 mesoporous silica: A density functional theory investigation

Published in Polyhedron, 2025

Cited by: 1

Recommended citation: Natthakit Singhanatkaisi, Thitirat Sirihengcharoen, Thanaphon Janyodha, Piyachol Polnarai, Kotchaphon Linthong, Jonggol Tantirungrotechai, Yuthana Tantirungrotechai,"Dye adsorption selectivity in pristine and aluminum-doped MCM-41 mesoporous silica: A density functional theory investigation." Polyhedron, 2025.
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Iridium(III) coordination compounds based on organophosphorus ancillary ligands showing cytotoxicity against breast cancer cells and Fe(III) luminescent sensing

Published in Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2025

Cited by: 2

Recommended citation: Ekkapong Klaimanee, Thitirat Temram, Adisorn Ratanaphan, Saowanit Saithong, Dhassida Sooksawat, Anchalee Samphao, Yumi Yakiyama, Hidehiro Sakurai, Takumi Konno, Yuthana Tantirungrotechai, Kittisak Choojun, Nararak Leesakul,"Iridium(III) coordination compounds based on organophosphorus ancillary ligands showing cytotoxicity against breast cancer cells and Fe(III) luminescent sensing." Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2025.
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Chemical and biological profiling of bioactive metabolites from the invertebrate-pathogenic fungus Gibellula scorpioides BCC 39989

Published in Scientific Reports, 2026

Cited by: 0; All Open Access, Gold Open Access, Green Open Access

Recommended citation: Ubon Rerk-am, Boonchoy Soontornworajit, Yuthana Tantirungrotechai, Pichayanoot Rotkrua, Praphakorn Kaemchantuek, Sarunya Laovitthayanggoon, Pattarawadee Kengkwasingh, Artit Khonsanit, Donnaya Thanakitpipattana, Wilawan Kuephadungphan, Janet Luangsa-ard, Jiraporn Arunpanichlert,"Chemical and biological profiling of bioactive metabolites from the invertebrate-pathogenic fungus Gibellula scorpioides BCC 39989." Scientific Reports, 2026.
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Enhanced Cooperative Lithium Halide Recognition by Heteroditopic Halogen Bonding (XB) Macrocycles

Published in Inorganic Chemistry, 2026

Cited by: 3; All Open Access, Green Open Access, Hybrid Gold Open Access

Recommended citation: Theerapat Khianjinda, Sutthipoj Vigromsitdet, Pasit Srisawat, Natthapat Sawektreeratana, Jonggol Tantirungrotechai, Mongkol Sukwattanasinitt, David Harding, Paul Beer, Yuthana Tantirungrotechai, Thanthapatra Bunchuay,"Enhanced Cooperative Lithium Halide Recognition by Heteroditopic Halogen Bonding (XB) Macrocycles." Inorganic Chemistry, 2026.
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Electronic circular dichroism prediction on monomeric and dimeric γ-lactone derivatives: An important role of conformational averaging

Published in Arabian Journal of Chemistry, 2026

We report the importance of conformational averaging from CREST to reproduce the experimental ECD spectra

Recommended citation: Arunpanichlert, J., Salee, C., Deenor, T., Rotkrua, P., Soontornworajit, B., Tantirungrotechai, Y. Electronic circular dichroism prediction on monomeric and dimeric γ-lactone derivatives: An important role of conformational averaging. Arab J. Chem. (2026). https://doi.org/10.25259/AJC_57_2026
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talks

teaching

Teaching experience

Graduate & Undergraduate courses, Thammasat University, Chemistry, 2026

Past & Current Courses Taught by me