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Journal of Molecular Modeling|June 12, 2021
A review on the computational studies of the reaction mechanisms of CO2 conversion on pure and bimetals of late 3d metalsCaroline Rosemyya Kwawu, Albert AniagyeiJournal of Molecular Modeling|January 3, 2026
Adsorption of dibenzothiophene on N-doped TiO₂ system: a DFT and molecular dynamics studyDilan Nawzad Mamakhan, Nabil Adil FakhreJournal of Molecular Modeling|October 15, 2020
Overlap properties of chemical bonds in generic systems including unusual bonding situationsRenaldo T Moura, Albano N Carneiro Neto, Oscar L Malta, et al.Journal of Molecular Modeling|October 7, 2020
A comparison study of C19T (T = C, Cr, Ti, Fe, and Ni) nanocages by first-principle DFT calculation for removal of ozone-destroyer pollutantsReza Khakpour, Majid Peyravi, Mohsen JahanshahiJournal of Molecular Modeling|July 5, 2022
A new perspective on the modeling and topological characterization of H-Naphtalenic nanosheets with applicationsAsad Ullah, Aurang Zeb, Shahid ZamanJournal of Molecular Modeling|July 29, 2021
Accurate acid dissociation constant (pKa) calculation for the sulfachloropyridazine and similar moleculesFernando Marques Carvalho, Yuri Alves de Oliveira Só, Alessandra Sofia Kiametis Wernik, et al.Journal of Molecular Modeling|May 26, 2021
First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrateWen-Guang Li, Yun-Dan Gan, Zhi-Xin Bai, et al.Journal of Molecular Modeling|May 4, 2016
Theoretical study on the initial reaction mechanisms of ansa-metallocene zirconium precursor on hydroxylated Si(1 0 0) surfaceGuangfen Zhou, Jie Ren, Shaowen ZhangJournal of Molecular Modeling|July 8, 2022
Multiscale modeling of thermomechanical properties of stereoregular polymersChaofu WuJournal of Molecular Modeling|July 31, 2021
Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT studyAndrew A J Anchieta da Silva, Caio Vinícius Caetano, Silvete GueriniPageof 695