part Part I: Computati onal Chemistry Methodology in Biological Activity -- chapter 1 Study of pKa Values of Alkylamines Based on Density Functional Theory / Vijisha K. Rajan -- chapter 2 A DFT Investigation of the Influence of ?, ? Unsaturation in Chemical Reactivity of Coumarin and Some Hydroxy Coumarins / M. A. Jaseela -- chapter 3 Molecular Determinants of TRPC6 Channel Recognition by FKBP12 / Peng Tao -- chapter 4 In Silico Design of PDHK Inhibitors: From Small Molecules to Large Fluorinated Compounds / Rita Kakkar -- part Part II: Computati onal Chemistry Methodology in Mat erials Science -- chapter 5 The Smart Cyberinfrastructure: Space-Time Multiscale Approaches for Research and Technology / Daniele Licari -- chapter 6 Application of Computational Methods to the Rational Design of Photoactive Materials for Solar Cells / Narges Mohammadi -- chapter 7 Theoretical Studies on Adsorption of Organic Molecules on Metal Surface / G. Saranya -- chapter 8 A Comparative Theoretical Investigation on the Activation of C-H Bond in Methane on Mono and Bimetallic Pd and Pt Subnanoclusters / Pakiza Begum -- chapter 9 Theoretical Analysis: Electronic and Optical Properties of Small Cu-Ag Nano Alloy Clusters / Prabhat Ranjan -- chapter 10 Multisolitons in SRR-Based Metamaterials in Klein-Gordon Lattices / A. K. Bandyopadhyay -- chapter 11 Ab-Initio Techniques for Light Matter Interaction at the Nanoscale / Juan Sebastian Totero Gongora -- chapter 12 Synthesis and Characterization of Multi-Component Nanocrystalline High Entropy Alloy / Heena Khanchandani.

"Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems. "--Provided by publisher.