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Journal of Molecular Modeling|June 10, 2024
Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP2 (X = Mg, Cd, and Zn) through First principle computationO Drici, F Semari, H Meradji, et al.Journal of Molecular Modeling|June 9, 2024
Understanding the coupling of non-metallic heteroatoms to CO2 from a Conceptual DFT perspectiveMaxime Ferrer, José Elguero, Ibon Alkorta, et al.Journal of Molecular Modeling|June 8, 2024
Quantum chemical pathways for the formation of 2,3,7,8-tetrachloro dibenzo-p-dioxin (TCDD) from 2,4,5-trichlorophenol: a mechanistic and thermo-kinetic studyRaghibul Hussain, Sk Musharaf Ali, Gopal Pugazhenthi, et al.Journal of Molecular Modeling|June 12, 2024
Radical scavenging activity of bromophenol analogs: analysis of kinetics and mechanismsSlemet Hachemaoui, Taki Eddine Ahmed Ardjani, Houari Brahim, et al.Journal of Molecular Modeling|May 31, 2024
Adsorption studies of isoxazole derivatives as corrosion inhibitors for mild steel in 1M HCl solution: DFT studies and molecular dynamics simulationAmal Roua, Anouar Ameziane El Hassani, Asmae Fitri, et al.Journal of Molecular Modeling|June 5, 2024
Unveiling the potential of TPA-based molecules to tune the optoelectronic properties and enhance the efficiency of dye-sensitized solar cellsFaoz H Al-Atawi, Ahmad Irfan, Abdullah G Al-SehemiJournal of Molecular Modeling|May 15, 2024
Kinetics and mechanism of the gas-phase reaction of the hydroxyl radical with meta-aminotoluene compoundTien V PhamJournal of Molecular Modeling|May 11, 2024
Atomistic molecular dynamics simulation and COSMO-SAC approach for enhanced 1,3-propanediol extraction with imidazolium-based ionic liquidsRaj Akshat, Anand Bharti, Padmini PadmanabhanJournal of Molecular Modeling|May 8, 2024
Coarse grained MD simulation of bulk and interfacial behavior of mixture of CTAB/SDS surfactantsYogesh Badhe, Dharmendr Kumar, Rakesh Gupta, et al.Journal of Molecular Modeling|May 18, 2024
Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles studyK Deepakvijay, A PrakasamPageof 696