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Journal of Molecular Modeling|September 13, 2025
Modification of biochar by iron containing adsorption centers as a method to enhance the remediation of perfluorooctanoic (PFOA) and (PFOS) acids from water and soil: a density functional theory studyLeonid Gorb, Anita Sosnowska, Natalia Bulawska, et al.Journal of Molecular Modeling|September 24, 2025
First-principles study on the influence of tensile deformation on the optoelectronic properties of the F-HfSe₂ systemTong Yuan, Guili Liu, Guoying ZhangJournal of Molecular Modeling|October 27, 2025
Surface interactions and radical generation in TCD decomposition: a DFT approachSamantha E Knoth, Daniel Tunega, Adelia J A AquinoJournal of Molecular Modeling|October 27, 2025
Adsorption of H 2 S and SO 2 in IRMOF-1: a computational study using DFT and GCMC simulationsIsaac O M Magalhães, Nailton Martins Rodrigues, Daniel F Scalabrini Machado, et al.Journal of Molecular Modeling|October 15, 2025
Antioxidant and chelating properties of phenolic compounds of agro-industrial waste of Carapa guianensis: theoretical insights for food and pharmaceutical applicationsNeidy S S Dos Santos, Loubenky Surfin, William Silva, et al.Journal of Molecular Modeling|October 14, 2025
How does the intramolecular proton transfer change on the partial change of the saturation characteristics in 8-hydroxyquinoline? A detailed computational studyNiranjan Biswas, Analabha Roy, Abhijit ChakrabortyJournal of Molecular Modeling|August 1, 2025
Theoretical Study on the HCNO + C6H5 Reaction: Mechanism and KineticsTrong Nghia Nguyen, Hue Minh Thi NguyenJournal of Molecular Modeling|August 1, 2025
Mechanistic insights into the evolution of microscopic molecular structures of bituminous coal and lignite during carbonization: a ReaxFF molecular dynamics studyKejiang Li, Xiangyu He, Jianliang Zhang, et al.Journal of Molecular Modeling|July 29, 2025
Ultrafast terahertz-induced torque disruption of fentanyl's μ-opioid receptor binding for precision overdose reversalMoses G Udoisoh, Olusola Olaitan Adegoke, Amy Lebua JamesJournal of Molecular Modeling|August 1, 2025
Design and performance evaluation of nitrogen-rich bis-six-membered fused ring energetic materials via density functional theoryQian Zhang, You-Xiang Guo, Tao Long, et al.Pageof 695