Computational Chemistry Methodology in Structural Biology and Materials Sciences

Study of pKa Values of Alkylamines Based on Density Functional Theory Vijisha K. Rajan and K. Muraleedharan A DFT Investigation of the Influence of ALPHA, BETA Unsaturation in Chemical Reactivity of Coumarin and Some Hydroxy Coumarins M. A. Jaseela, T. M. Suhara, and K. Muraleedharan Molecular Determinants of TRPC6 Channel Recognition by FKBP12 Peng Tao, John C Hackett, Ju Young Kim, David Saffen, Carrigan J. Hayes, and Christopher M. Hadad In Silico Design of PDHK Inhibitors: From Small Molecules to Large Fluorinated Compounds Rita Kakkar The Smart Cyberinfrastructure: Space-Time Multiscale Approaches for Research and Technology Daniele Licari, Giordano Mancini, Andrea Brogni, Andrea Salvadori, and Vincenzo Barone Application of Computational Methods to the Rational Design of Photoactive Materials for Solar Cells Narges Mohammadi and Feng Wang Theoretical Studies on Adsorption of Organic Molecules on Metal Surface G. Saranya and K. Senthilkumar A Comparative Theoretical Investigation on the Activation of C-H Bond in Methane on Mono and Bimetallic Pd and Pt Subnanoclusters Pakiza Begum and Ramesh C. Deka Theoretical Analysis: Electronic and Optical Properties of Small Cu-Ag Nano Alloy Clusters Prabhat Ranjan, Tanmoy Chakraborty, and Ajay Kumar Multisolitons in SRR Based Metamaterials in Klein-Gordon Lattice A. K. Bandyopadhyay, Babusona Sarkar, Santanu Das, Moklesa Laskar, and Aniruddha Ghosal Ab-Initio Techniques for Light Matter Interaction at the Nanoscale Juan Sebastian Totero Gongora and Andrea Fratalocchi Synthesis and Characterization of Multi-Component Nanocrystalline High Entropy Alloy Heena Khanchandani, Jaibeer Singh, Priyanka Sharma, Rupesh Kumar, Ornov Maulik, Nitish Kumar, and Vinod Kumar