Publications ( 96 )

Cobalt(II), Nickel(II) and Zinc(II) complexes based on DHA: Synthesis, X-ray crystal structure, antibacterial activity and DFT computational studies

Formamide Dehydration and Condensation on Acidic Montmorillonite: Mechanistic Insights from Ab-Initio Periodic Simulations

Decomposition of Bis(acetylacetonate)zinc(II) by Slow Electrons

Ab-initio study of the ground and low-lying excited states including the spin-orbit effect of RbBa molecule and laser cooling feasibility

Blue Highly Fluorescent Boranil Derived From Anil Ligand: Synthesis, Characterization, Experimental and Theoretical Evaluation of Solvent Effect on Structures and Photophysical Properties

The effect of palladium and platinum doping on the structure, stability and optical properties of germanium clusters: DFT study of PdGen and PtGen (n = 1–20) clusters

Molecular modeling of aqueous electrolytes at interfaces: Effects of long-range dispersion forces and of ionic charge rescaling

Adsorption of nucleotides on clay surfaces: Effects of mineral composition, pH and solution salts

Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule

Combined Experimental and Theoretical Studies on Electron Transfer in Potassium Collisions with CCl 4

Combining Quantum Mechanics and Machine-Learning Calculations for Anharmonic Corrections to Vibrational Frequencies

Proton-Induced Charge Transfer on Imidazole and 2-Aminoimidazole. Role of the Substituent and Influence of Stepwise Hydration

Comparison of aluminum oxide empirical potentials from cluster to nanoparticle

Oxidation-Induced Surface Plasmon Band Fragmentation in Silver Clusters

Ion spectroscopy of heterogeneous mixtures: IRMPD and DFT analysis of anomers and conformers of monosaccharides

Decomposition of Carbon Tetrachloride on Gold Surfaces

Interaction of Slow Electrons with Thermally Evaporated Manganese(II) Acetylacetonate Complexes

Coarse-Grain Simulations of Solid Supported Lipid Bilayers with Varying Hydration Levels

Core-excited resonances initiated by unusually low energy electrons observed in dissociative electron attachment to Ni(II) (bis)acetylacetonate