Open access peer-reviewed Edited Volume

Density Functional Theory Calculations

Edited by Sergio Ricardo De Lazaro

Ponta Grossa State University


Luis Henrique Da Silveira Lacerda

State University of Campinas, Institute of Chemistry, Campinas

Renan Augusto Pontes Ribeiro

State University of Minas Gerais, Department of Chemistry, Divinópolis

This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. 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. 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.

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Density Functional Theory CalculationsEdited by Sergio Ricardo De Lazaro

Published: February 3rd 2021

DOI: 10.5772/intechopen.78820

ISBN: 978-1-83881-083-2

Print ISBN: 978-1-83881-082-5

eBook (PDF) ISBN: 978-1-83881-084-9

Copyright year: 2021

Books open for chapter submissions

1406 Total Chapter Downloads

2 Dimensions Citations


Open access peer-reviewed

1. Introductory Chapter: A Brief Mention for High-Pressure in Oxides from DFT Simulations

By Sérgio Ricardo de Lázaro


Open access peer-reviewed

2. Quantum Computational Chemistry: Modeling and Calculation of S-Block Metal Ion Complexes

By Rakesh Kumar and Sangeeta Obrai


Open access peer-reviewed

3. Theoretical Study of the Structure and Property of Ionic Liquids as Corrosion Inhibitor

By Guocai Tian and Weizhong Zhou


Open access peer-reviewed

4. Conceptual DFT as a Helpful Chemoinformatics Tool for the Study of the Clavanin Family of Antimicrobial Marine Peptides

By Norma Flores-Holguín, Juan Frau and Daniel Glossman-Mitnik


Open access peer-reviewed

5. DFT and Molecular Docking Studies of a Set of Non-Steroidal Anti-Inflammatory Drugs: Propionic Acid Derivatives

By Safna Hussan Kodakkat Parambil, Hisana Asharaf Thozhuvana Parambil, Shahina Parammal Hamza, Anjali Thirumangalath Parameswaran, Mohamed Shahin Thayyil and Muraleedharan Karuvanthodi


Open access peer-reviewed

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

By A.T. D’yachenko and I.A. Mitropolsky


Edited Volume and chapters are indexed in

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