1. CMU Intellectual Repository

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Results 101-110 of 156 (Search time: 0.006 seconds).
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Issue DateTitleAuthor(s)
1-Jan-2018Oxotitanium-porphyrin for selective catalytic reduction of NO by NH<inf>3</inf>: A theoretical mechanism studyRathawat Daengngern; Phornphimon Maitarad; Liyi Shi; Dengsong Zhang; Nawee Kungwan; Vinich Promarak; Jittima Meeprasert; Supawadee Namuangruk
1-Dec-2018A spectroscopic study of indigo dye in aqueous solution: A combined experimental and TD-DFT studyNaparat Jiwalak; Rathawat Daengngern; Thanyada Rungrotmongkol; Siriporn Jungsuttiwong; Supawadee Namuangruk; Nawee Kungwan; Supaporn Dokmaisrijan
15-Apr-2019A MnN4 moiety embedded graphene as a magnetic gas sensor for CO detection: A first principle studySarawoot Impeng; Anchalee Junkaew; Phornphimon Maitarad; Nawee Kungwan; Dengsong Zhang; Liyi Shi; Supawadee Namuangruk
1-May-2019Conjugated biopolymer-assisted the binding of polypropylene toward single-walled carbon nanotube: A molecular dynamics simulationWanwisa Panman; Panupong Mahalapbutr; Oraphan Saengsawang; Chompoonut Rungnim; Nawee Kungwan; Thanyada Rungrotmongkol; Supot Hannongbua
19-Dec-2019LC-BLYP Calculations of the Structures an Photophysical Properties of [1,3]Thiazolo[4,5- b]pyrazine Derivatives in Cyclohexane an MethanolSupaporn Dokmaisrijan; Nawee Kungwan
1-Jun-2019Low susceptibility of asunaprevir towards R155K and D168A point mutations in HCV NS3/4A protease: A molecular dynamics simulationJirayu Kammarabutr; Panupong Mahalapbutr; Bodee Nutho; Nawee Kungwan; Thanyada Rungrotmongkol
1-Jan-2019Effects 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 studyChanatkran Prommin; Khanittha Kerdpol; Tinnakorn Saelee; Nawee Kungwan
5-Nov-2019Heteroatom substitution effect on electronic structures, photophysical properties, and excited-state intramolecular proton transfer processes of 3-hydroxyflavone and its analogues: A TD-DFT studyChattarika Sukpattanacharoen; Rusrina Salaeh; Vinich Promarak; Daniel Escudero; Nawee Kungwan
1-Jan-2019Role of Sn promoter in Ni/Al<inf>2</inf>O<inf>3</inf> catalyst for the deoxygenation of stearic acid and coke formation: Experimental and theoretical studiesPromporn Reangchim; Tinnakorn Saelee; Vorranutch Itthibenchapong; Anchalee Junkaew; Narong Chanlek; Apiluck Eiad-Ua; Nawee Kungwan; Kajornsak Faungnawakij
15-Mar-2019A theoretical study on the molecular encapsulation of luteolin and pinocembrin with various derivatized beta-cyclodextrinsPanupong Mahalapbutr; Kanokwan Thitinanthavet; Thadsanee Kedkham; Huy Nguyen; Le thi ha Theu; Supaporn Dokmaisrijan; Lam Huynh; Nawee Kungwan; Thanyada Rungrotmongkol

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