Computational Chemistry Methodology in Structural Biology and Materials Sciences

Study of pKa Values of Alkylamines Based on Density Functional Theory. A DFT Investigation of the Influence of Α, Β Unsaturation in Chemical Reactivity of Coumarin and Some Hydroxy Coumarins. Molecular Determinants of TRPC6 Channel Recognition by FKBP12. In Silico Design of PDHK Inhibitors: From Small Molecules to Large Fluorinated Compounds. The Smart Cyberinfrastructure: Space-Time Multiscale Approaches for Research and Technology. Application of Computational Methods to the Rational Design of Photoactive Materials for Solar Cells. Theoretical Studies on Adsorption of Organic Molecules on Metal Surface. A Comparative Theoretical Investigation on the Activation of C-H Bond in Methane on Mono and Bimetallic Pd and Pt Subnanoclusters. Theoretical Analysis: Electronic and Optical Properties of Small Cu-Ag Nano Alloy Clusters. Multisolitons in SRR Based Metamaterials in Klein-Gordon Lattice. Ab-Initio Techniques for Light Matter Interaction at the Nanoscale. Synthesis and Characterization of Multi-Component Nanocrystalline High Entropy Alloy.