Local potential energy density-supramolecular energy (LPED-SME) machine learning prediction – a web application to obtain the local SME from simple inputs
Cu(β-diketonato)2 Bathochromic shifts from the Ultraviolet towards the Visible region
Molecular Dynamics Study on the Nano-Friction and Wear Mechanism of Transverse Grain Boundaries in Nickel-Based Alloys
A Computational Study of the Size Effect of SiO 2 Spherical Nanoparticles in Water Solvent
Insight into the Structural and Dynamic Properties of Novel HSP90 Inhibitors through DFT Calculations and Molecular Dynamics Simulations
Cocrystal screening of benznidazole based on electronic transition, molecular reactivity, hydrogen bonding, and stability
Theoretical Study of the Synergistic Effect between Glyceryl Monooleate Lubricant and Carboxymethylcellulose in Reducing the Coefficient of Friction of Water-Based Drilling Fluids
New global minimum conformers for the Pt19 and Pt20 clusters. Low symmetric species featuring different active sites
Cooperativity and halonium transfer in the ternary NCI···CH 3 I··· - CN halogen-bonded complex: An ab initio gas phase study
Calix-like molecules with outstanding optical properties designed based on the Aza- BODIPY molecule: a DFT study