Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations
Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights
TD-DFT calculation raw files
Mutual effects of copper and phosphate on their interaction with γ-Al2O3: Combined batch macroscopic experiments with DFT calculations
Surface Chemistry of Ag Particles: Identification of Oxide Species by Aberration‐Corrected TEM and by DFT Calculations
Core-shell Ag@Pt nanoparticles supported on sepiolite nanofibers for the catalytic reduction of nitrophenols in water: Enhanced catalytic performance and DFT study
DFT calculations of thiosemicarbazide, arylisothiocynates, and 1-aryl-2,5-dithiohydrazodicarbonamides as corrosion inhibitors of copper in an aqueous chloride solution
Structure and Dynamics of the Functionalized MOF Type UiO-66(Zr): NMR and Dielectric Relaxation Spectroscopies Coupled with DFT Calculations
Can DFT Calculations Describe Ethylene Polymerization?
Insights into enhancement of NH3-SCR activity and N2 selectivity of LDHs-derived NiMnAlOx catalysts: Combination of experiments and DFT calculations
