1. CMU Intellectual Repository

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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
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
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
16-Jan-2019Cavity closure of 2-hydroxypropyl-β-cyclodextrin: Replica exchange molecular dynamics simulationsKhanittha Kerdpol; Jintawee Kicuntod; Peter Wolschann; Seiji Mori; Chompoonut Rungnim; Manaschai Kunaseth; Hisashi Okumura; Nawee Kungwan; Thanyada Rungrotmongkol
15-Aug-2019Encapsulation of alpha-mangostin and hydrophilic beta-cyclodextrins revealed by all-atom molecular dynamics simulationsWiparat Hotarat; Sarunya Phunpee; Chompoonut Rungnim; Peter Wolschann; Nawee Kungwan; Uracha Ruktanonchai; Thanyada Rungrotmongkol; Supot Hannongbua
15-Jul-2019Excited-state intramolecular proton transfer reactions of 2,5-bis(2′-benzoxazolyl)hydroquinone and its water cluster exhibiting single and double proton transfer: A TD-DFT dynamics simulationRathawat Daengngern; Rusrina Salaeh; Tinnakorn Saelee; Khanittha Kerdpol; Nawee Kungwan
1-Jan-2020Theoretical Study on Factors Influencing the Efficiency of D–π′–A′–π–A Isoindigo-Based Sensitizer for Dye-Sensitized Solar CellsSarinya Hadsadee; Vinich Promarak; Taweesak Sudyoadsuk; Tinnagon Keawin; Nawee Kungwan; Siriporn Jungsuttiwong
15-Oct-2020Revealing the effect of N-content in Fe doped graphene on its catalytic performance for direct oxidation of methane to methanolThantip Roongcharoen; Sarawoot Impeng; Nawee Kungwan; Supawadee Namuangruk

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