Theoretical investigation of novel carbazole-fluorene based D-π-A conjugated organic dyes as dye-sensitizer in dye-sensitized solar cells (DSCs). - Thanisorn Yakhanthip; Siriporn Jungsuttiwong; Supawadee Namuangruk; Nawee Kungwan; Vinich Promarak; Taweesak Sudyoadsuk; Palita Kochpradist (J. Comput. Chem., 2011)

The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study. - Siriporn Jungsuttiwong; Thanisorn Yakhanthip; Yaowarat Surakhot; Janeeya Khunchalee; Taweesak Sudyoadsuk; Vinich Promarak; Nawee Kungwan; Supawadee Namuangruk (J. Comput. Chem., 2012)

Role of R292K mutation in influenza H7N9 neuraminidase toward oseltamivir susceptibility: MD and MM/PB(GB)SA study. - Jiraphorn Phanich; Thanyada Rungrotmongkol; Nawee Kungwan; Supot Hannongbua (J. Comput. Aided Mol. Des., 2016)

Rapid activity prediction of HIV-1 integrase inhibitors: harnessing docking energetic components for empirical scoring by chemometric and artificial neural network approaches. - Patcharapong Thangsunan; Sila Kittiwachana; Puttinan Meepowpan; Nawee Kungwan; Panchika Prangkio; Supa Hannongbua; Nuttee Suree (J. Comput. Aided Mol. Des., 2016)

Theoretical rationalization for reduced charge recombination in bulky carbazole-based sensitizers in solar cells. - Yaowarat Surakhot; Viktor Laszlo; Chirawat Chitpakdee; Vinich Promarak; Taweesak Sudyoadsuk; Nawee Kungwan; Tim Kowalczyk; Stephan Irle; Siriporn Jungsuttiwong (J. Comput. Chem., 2017)

Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics. - Wasinee Khuntawee; Manaschai Kunaseth; Chompoonut Rungnim; Suradej Intagorn; Peter Wolschann; Nawee Kungwan; Thanyada Rungrotmongkol; Supot Hannongbua (J. Chem. Inf. Model., 2017)

Theoretical and Experimental Studies on Inclusion Complexes of Pinostrobin and β-Cyclodextrins. - Jintawee Kicuntod; Kanyani Sangpheak; Monika Müller; Peter Wolschann; Helmut Viernstein; Saeko Yanaka; Koichi Kato; Warinthorn Chavasiri; Piamsook Pongsawasdi; Nawee Kungwan; Thanyada Rungrotmongkol (Sensors, 2018)

Theoretical investigation of structure and electronic properties in Cisplatin-citrate complexes. - Lipika Oopkaew; Yuwanda Injongkol; Nawee Kungwan; Thanyada Rungrotmongkol (J. Comput. Chem., 2025)