Molecular Physics Impact of sulfate salts on water structure: insights from molecular dynamics. By , 1 month ago
Molecular Physics Active fluctuations in the harmonic chain: phonons, entropons and velocity correlations. By , 1 month ago
Molecular Physics Active fluctuations in the harmonic chain: phonons, entropons and velocity correlations. By , 1 month ago
Molecular Physics Computational investigation of hydrazone derivatives as potential COVID-19 receptor inhibitors: DFT analysis, molecular docking, dynamics simulations, topological indices and ADMET profiling. By , 1 month ago
Molecular Physics Computational investigation of hydrazone derivatives as potential COVID-19 receptor inhibitors: DFT analysis, molecular docking, dynamics simulations, topological indices and ADMET profiling. By , 1 month ago
Molecular Physics Synthesis, DFT investigation, antioxidant, molecular docking and ADME-T properties of N′-(1-benzylpiperidin-4-ylidene) furan-2-carbohydrazide derivatives against SARS-CoV-2 spike proteins. By , 2 months ago
Molecular Physics Synthesis, DFT investigation, antioxidant, molecular docking and ADME-T properties of N′-(1-benzylpiperidin-4-ylidene) furan-2-carbohydrazide derivatives against SARS-CoV-2 spike proteins. By , 2 months ago
Molecular Physics A graph theoretical study of porphyrin-cored dendrimers by means of Sombor indices:a computational approach. By , 2 months ago
Molecular Physics Geometric optimisation and structural properties of organic−inorganic halide perovskites from van der Waals density functional theory calculations. By , 2 months ago