Meet the editors

Prof. Sergio Ricardo de Lazaro is married, and he has two daughters living in Ponta Grossa, Paraná. Currently, he is a Full Professor in the Department of Chemistry of the State University of Ponta Grossa (UEPG). He has his Ph.D. degree in Chemistry and has published manuscripts with researchers from other countries. His development of studies in Material Chemistry or Molecules applies the Density Functional Theory (DFT). In

scientific journals, his recognized documents internationally contribute to environmental, energy, and potential drugs from photocatalysis, charge transfer, and molecular reactivity. His research interests include theoretical analysis of the structural, electronic, magnetic, and morphological properties proposed paths to clarify chemical mechanisms associated with massive problems. He acts as a reviewer of manuscripts in international scientific journals.

Dr. Luis Henrique da Silveira Lacerda is married and lives in Campinas, São Paulo. He completed his Chemistry Ph.D. at the State University of Ponta Grossa (Brazil). Currently, he is a postdoctoral researcher at the State University of Campinas (Brazil). Over the last years, Dr. Luis Henrique da Silveira Lacerda published several works offering exciting insights on materials properties and a new understanding of some materials features at the

molecular level. His research experience includes DFT investigations of multiferroic materials, crystalline structure, phase transition, excited states, heterostructures, morphology, and advanced materials properties such as magnetic, ferroelectric, elastic, electronic, photocatalytic, thermoelectric, optical, magneto-optical, and others. His current research interests include DFT investigation of photocatalytic, chemical reactivity, and properties morphological dependence.

Prof. Dr. Renan Augusto Pontes Ribeiro is married and lives in Divinópolis, Minas Gerais. Nowadays, he is a Professor in the Department of Chemistry and Physics of the State University of Minas Gerais (UEMG). With a Bachelor's, Master's, and Ph.D. degree in Chemistry, Prof. Renan Ribeiro is a computational materials scientist with recognized publications through collaboration with research centers in other countries. He has experience

with the application of Density Functional Theory (DFT) on the design of multifunctional materials in silico, contributing to fields like environmental, energy, photocatalysis, charge transfer, magnetism, and molecular reactivity.

Contents

**Section 1**

**Section 2**

**Section 3**

Inhibitor

**Section 4**

**Section 5**

DFT Simulations

Metal Ion Complexes

*by Rakesh Kumar and Sangeeta Obrai*

*by Guocai Tian and Weizhong Zhou*

Clavanin Family of Antimicrobial Marine Peptides

*by Sérgio Ricardo de Lázaro*

**Preface XI**

Introduction **1**

**Chapter 1 3**

Chemical Reactivity **11**

**Chapter 2 13**

Ionic Liquid **35**

**Chapter 3 37** Theoretical Study of the Structure and Property of Ionic Liquids as Corrosion

Chemoinformatic **57**

**Chapter 4 59**

Molecular Docking **71**

**Chapter 5 73**

*by Safna Hussan Kodakkat Parambil, Hisana Asharaf Thozhuvana Parambil,* 

Conceptual DFT as a Helpful Chemoinformatics Tool for the Study of the

*by Norma Flores-Holguín, Juan Frau and Daniel Glossman-Mitnik*

DFT and Molecular Docking Studies of a Set of Non-Steroidal

*Shahina Parammal Hamza, Anjali Thirumangalath Parameswaran,* 

Anti-Inflammatory Drugs: Propionic Acid Derivatives

*Mohamed Shahin Thayyil and Muraleedharan Karuvanthodi*

Quantum Computational Chemistry: Modeling and Calculation of S-Block

Introductory Chapter: A Brief Mention for High-Pressure in Oxides from
