This book shows how a small toolbox of experimental techniques, physical chemistry concepts as well as quantum/classical mechanics and statistical methods can be used to understand, explain and even predict extraordinary applications of these advanced engineering materials and biomolecules. It highlights how improving the material foresight by design, including the fundamental understanding of their physical and chemical properties, can provide new technological levels in the future.

Autorentext

Felipe A. La Porta (was born October 1988, in São Paulo, Brazil) received his undergraduate degree in Chemistry 2010 from the Federal University of Lavras (UFLA) and his Ph.D. in Chemistry in 2014 from the São Paulo State University (UNESP) in Araraquara, Brazil. Since 2015, he is currently an Adjunct Professor of chemistry and materials science at the Federal Technological University of Paraná (UTFPR). His research interests are in the field of the materials synthesis, spectroscopic and applications of novel advanced materials from a combination of experimental and theoretical approaches. Professor Dr. Carlton A. Taft earned the Master of Science (Physics), University of Illinois (USA) in 1969, and the Ph.D. in Physics at the Centro Brasileiro de Pesquisas Físicas in 1975 and did postdoctoral work as a Senior Visitor to the Chemistry Department, University of California (USA), in the 1980s. He was hired at CBPF in 1976 and worked his way up through the decades from Assistant, Associate to Full Professor. He has published 237 international papers in indexed scientific journals, ~250 communications in conferences and 25 book chapters and served as Editor for 7 books, Guest Editor for 6 Special Issues and referee for ~ 50 indexed scientific journals. He works in multidisciplinary areas with focus on theoretical-computational physical/chemical/biological/engineering applications in molecular and material sciences.

Inhalt
1.Key aspects for achieving hits by virtual screening studies 2.In silico methods to predict relevant toxicological endpoints of bioactive substances 3.DFT approaches in ferroelectric materials investigation4.Phytotechnological and biological potential of Myrciaria cauliflora fruits5.Computer-aided design of anticancer lead compounds that prevent DNA binding to heterogeneous ribonucleoprotein K (hnRNP K)6.The role of fluorescent probes in drug discovery7.Ring-closing metathesis applied to medicinal chemistry8.An in silico study of natural compounds as potential MAO-B inhibitors for the treatment of Parkinson's disease9.Alkaline-earth stannates thin films growth using physical and chemical methods for photocatalysis applications10.High Throughput Virtual Screening Using Docking and Molecular Dynamics on a Shared Memory GPU Supercomputer11.Effectiveness of Photodynamic Antimicrobial Therapy (aPDT) using phenothiazine derivatives associated with laser and LED reds against Enterecoccus faecalis ATCC 2921212.State of the Art for Coarse Grain Models13.High-Throughput-based Virtual Screening via Molecular Docking for oxidative stress mediated by ROS enzyme14.Boosting the drug discovery targeting acetylcholinesterase 15.Photodynamic Therapy: use of nanocarrier systems to improve its effectiveness16.Computer-aided design of bioactive compounds for its potential application in the treatment of tuberculosis 17.The origins of intrinsic properties of Zn2GeO4 nanocrystals by combining theory, experimental and computational modeling approaches18.A comparative theoretical-experimental study of physical properties of ZnO and ZnS nanocrystals growth by hydro(solvo-)thermal method19.Perovskite Quantum Dots for Advanced Optoelectronic Applications20.Nanocrystalline Spinel Manganese Ferrite MnFe2O4: Synthesis, Electronic Structure, and Evaluation of their Magnetic Hyperthermia Applications21.Insights on the optical, photocatalytic and in vitro fungicidal activity of Ag2MoO4 based materials22.Natural Product Bioactive as antiviral agents against Zika virus23.Atomically controlled 2D-Heterostructures: Synthesis, characterization, and applications24.Recent advances in the fabrication of BiVO4 photoanodes and CuBi2O4 photocathodes for the photoelectrochemical water splitting25.Overall insights on sustainable utilization of methane and carbon dioxide by heterogeneous catalysis26.Zinc Oxide as photoelectrocatalyst: synthesis, deposition methods, characterization and application27.Fundamentals and Advances of the Oxidant Peroxide Method (OPM) for the Synthesis of Transition Metal Oxides28.Cement composites with the incorporation of rice husk ash