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Journal of Molecular Graphics & Modelling|November 28, 2020
Selective adsorption of CO2 from gas mixture by P-decorated C24N24 fullerene assisted by an electric field: A DFT approachAdnan Ali Khan, Rashid Ahmad, Iftikhar Ahmad, et al.Journal of Molecular Graphics & Modelling|November 28, 2020
Computational modeling and small-angle X-ray scattering based structure analysis and identifying ligand cleavage mechanism by processive endocellulase of family 9 glycoside hydrolase (HtGH9) from Hungateiclostridium thermocellum ATCC 27405Krishan Kumar, Shubha Singh, Kedar Sharma, et al.Journal of Molecular Graphics & Modelling|June 24, 2021
Graph convolutional network approach to investigate potential selective Limk1 inhibitorsWeihe Zhong, Lu Zhao, Ziduo Yang, et al.Journal of Molecular Graphics & Modelling|January 7, 2023
Q-RepEx: A Python pipeline to increase the sampling of empirical valence bond simulationsSebastian Brickel, Andrey O Demkiv, Rory M Crean, et al.Journal of Molecular Graphics & Modelling|December 30, 2022
SuHAN: Substructural hierarchical attention network for molecular representationTao Ren, Haodong Zhang, Yang Shi, et al.Journal of Molecular Graphics & Modelling|December 31, 2022
The effect of various partial atomic charges on the bulk and liquid/vacuum interface properties of iodobenzene derivatives at their melting pointsElham Sookhaki, Amin Reza Zolghadr, Mansoor NamazianJournal of Molecular Graphics & Modelling|June 8, 2022
Study on regulation effect of external electric field on energetic material 1-methyl-2,4,5-TrinitroimidazoleXiaosong Xu, Renfa Zhang, Wenxin Xia, et al.Journal of Molecular Graphics & Modelling|December 1, 2022
Host-guest complexation of cucurbit[7]uril and cucurbit[8]uril with the antimuscarinic drugs tropicamide and atropineValya Nikolova, Stefan Dobrev, Nikoleta Kircheva, et al.Journal of Molecular Graphics & Modelling|June 24, 2022
Thermal rectification in polytelescopic Ge nanowiresFatemeh Molaei, Omid Farzadian, Maryam Zarghami Dehaghani, et al.Journal of Molecular Graphics & Modelling|November 24, 2022
Adsorption free energy of phenol onto coronene: Solvent and temperature effectsAlhadji Malloum, Jeanet ConradiePageof 401