"Density Functional Theory Calculations" ed. by Sergio Ricardo De Lazaro, et al.

This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.

Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory.

Contents
1. Introductory Chapter: A Brief Mention for High-Pressure in Oxides from DFT Simulations
2. Quantum Computational Chemistry: Modeling and Calculation of S-Block Metal Ion Complexes
3. Theoretical Study of the Structure and Property of Ionic Liquids as Corrosion Inhibitor
4. Conceptual DFT as a Helpful Chemoinformatics Tool for the Study of the Clavanin Family of Antimicrobial Marine Peptides
5. DFT and Molecular Docking Studies of a Set of Non-Steroidal Anti-Inflammatory Drugs: Propionic Acid Derivatives
6. Non-equilibrium Equation of State in the Approximation of the Local Density Functional and Its Application to the Emission of High-Energy Particles in Collisions of Heavy Ions


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