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
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.
Rungthiwa Niamlaoong, Saowapak Teerasong, Apichat Phengdaam, Yuthana Tantirungrotechai, Panwadee Wattanasin,"Eco-friendly pectin/BCG film sensor: a smartphone-compatible platform for gamma-aminobutyric acid detection." Microchemical Journal, 2026.
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.
Kerida Ruamdee, Natthakit Singhanatkaisi, Yuthana Tantirungrotechai,"Theoretical study of hydrogen/methyl chalcogenides (H2X and CH3XH, X = S, Se) adsorption on pristine/doped graphene quantum dots." Chemical Papers, 2025.
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.
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.
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.
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.
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.
Paphada Watcharapo, Jiraporn Arunpanichlert, Pichayanoot Rotkrua, Boonchoy Soontornworajit, Yuthana Tantirungrotechai,"Interaction study of Dox-incorporated AS1411 aptamer and nucleolin by molecular dynamics simulation." Molecular Simulation, 2023.
Yuthana Tantirungrotechai, Aphiradee Syananondh, Napaporn Youngvises,"Flow Analysis with Cerium (IV) Colorimetric Reagent for Determination of Procaine and Elucidation of the Color Species by Computational Investigation." Science and Technology Asia, 2023.
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.
Rangsiman Ketkaew, Yuthana Tantirungrotechai, Phimphaka Harding, Guillaume Chastanet, Philippe Guionneau, Mathieu Marchivie, David Harding,"OctaDist: A tool for calculating distortion parameters in spin crossover and coordination complexes." Dalton Transactions, 2021.
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.
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.
Taweetham Limpanuparb, Rattha Noorat, Yuthana Tantirungrotechai,"In silico investigation of mitragynine and 7-hydroxymitragynine metabolism." BMC Research Notes, 2019.
Theerapoom Boonprab, Phimphaka Harding, Keith Murray, Wasinee Phonsri, Shane Telfer, Adil Alkaş, Rangsiman Ketkaew, Yuthana Tantirungrotechai, Guy Jameson, David Harding,"Solvatomorphism and anion effects in predominantly low spin iron(iii) Schiff base complexes." Dalton Transactions, 2018.
Pisorn Sae-Heng, Jonggol Tantirungrotechai, Yuthana Tantirungrotechai,"Scale factors for carbonyl vibrational frequencies: A study of partial hessian approximation." Chiang Mai Journal of Science, 2018.
Cong Vu, Pichayanoot Rotkrua, Boonchoy Soontornworajit, Yuthana Tantirungrotechai,"Effect of PDGF-B aptamer on PDGFRβ/PDGF-B interaction: Molecular dynamics study." Journal of Molecular Graphics and Modelling, 2018.
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.
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.
Cong Vu, Pichayanoot Rotkrua, Yuthana Tantirungrotechai, Boonchoy Soontornworajit,"Oligonucleotide Hybridization Combined with Competitive Antibody Binding for the Truncation of a High-Affinity Aptamer." ACS Combinatorial Science, 2017.
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.
Taveechai Wititsuwannakul, Yuthana Tantirungrotechai, Panida Surawatanawong,"Density Functional Study of Nickel N-Heterocyclic Carbene Catalyzed C-O Bond Hydrogenolysis of Methyl Phenyl Ether: The Concerted β-H Transfer Mechanism." ACS Catalysis, 2016.
Boodsarin Sawatlon, Taveechai Wititsuwannakul, Yuthana Tantirungrotechai, Panida Surawatanawong,"Mechanism of Ni N-heterocyclic carbene catalyst for C-O bond hydrogenolysis of diphenyl ether: A density functional study." Dalton Transactions, 2014.
Nararak Leesakul, Sirintip Pongampai, Proespichaya Kanatharana, Pravit Sudkeaw, Yuthana Tantirungrotechai, Chittanon Buranachai,"A new screening method for flunitrazepam in vodka and tequila by fluorescence spectroscopy." Luminescence, 2013.
Phimphaka Harding, David Harding, Rattawat Daengngern, Theeraphol Thurakitsaree, Brian Schutte, Michael Shaw, Yuthana Tantirungrotechai,"Redox coupled-spin crossover in cobalt β-diketonate complexes: Structural, electrochemical and computational studies." Polyhedron, 2012.
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.
W. Soodsawang, T. Benchawan, U. Wichai, Y. Tantirungrotechai,"Molecular dynamics study of DNA duplex containing carbazole-derived universal base." Advanced Materials Research, 2012.
Pornthip Tongying, Suthirat Yoopensuk, Nararak Leesakul, Yuthana Tantirungrotechai,"Exploring photochemistry of 2-(phenylazo)pyridine dye by using TDDFT/DFT methods." Canadian Journal of Chemical Engineering, 2012.
Pornthip Tongying, Thanasat Sooksimuang, Yuthana Tantirungrotechai,"Helical compounds forming gas-phase dimers: A dispersion-corrected density functional investigation." Bulletin of the Korean Chemical Society, 2011.
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.
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.
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.
Taweetham Limpanuparb, Kraiwan Punyain, Yuthana Tantirungrotechai,"A DFT investigation of methanolysis and hydrolysis of triacetin." Journal of Molecular Structure: THEOCHEM, 2010.
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.
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.
Yuthana Tantirungrotechai, Supacharee Roddecha, Kraiwan Punyain, Pisanu Toochinda,"Assessment of mixed basis set and ONIOM methods on the activation energy of ring opening reactions of substituted cyclobutenes." Journal of Molecular Structure: THEOCHEM, 2009.
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.
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.
Supawadee Namuangruk, Pipat Khongpracha, Yuthana Tantirungrotechai, Jumras Limtrakul,"Decomposition of nitrous oxide on carbon nanotubes." Journal of Molecular Graphics and Modelling, 2007.
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.
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.
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.
Yuthana Tantirungrotechai,"Effect of an external electric field and a neighbouring atom on the torsional potential of glyoxal: A computational study." Journal of Molecular Structure: THEOCHEM, 2003.
Yuthana Tantirungrotechai, Somsak Tonmunphean, Atchara Wijitkosoom,"Proton shielding calculations in C6H6⋯H-CX3, X = H, F, Cl and Br, complexes." Physical Chemistry Chemical Physics, 2002.
Yuthana Tantirungrotechai, Atchara Wijitkosoom, Somsak Tonmunphean,"Computational study of transmission function in p-phenylene sulfide and benzothiophene oligomers." Chemistry Letters, 2002.
Anthony Stone, Yuthana Tantirungrotechai, A. Buckingham,"The dielectric virial coefficient and model intermolecular potentials." Physical Chemistry Chemical Physics, 2000.
A.D. Buckingham, Y. Tantirungrotechai,"The second dielectric virial coefficient of the dipolar Gay-Berne fluid." Canadian Journal of Chemistry, 1999.
A.D. Buckingham, Y. Tantirungrotechai,"Predicting the proton shielding anisotropy in HF···CO2: A use of distributed magnetizabilities." Molecular Physics, 1999.
Aron Cohen, Yuthana Tantirungrotechai,"Molecular electric properties: An assessment of recently developed functionals." Chemical Physics Letters, 1999.
A.M. Aicken, A.D. Buckingham, Y. Tantirungrotechai,"Effect of proton motion on molecular properties in the BrH ··· NH3 complex." Molecular Physics, 1999.
A.D. Buckingham, Y. Tantirungrotechai,"An investigation of the change of the nuclear magnetic shielding in HF on forming the Ar···HF complex." Molecular Physics, 1999.