Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies

1. Front Matter

   Pages i-ix

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2. Strategies and Research with Advanced Engineering Materials

   1. Front Matter

      Pages 1-1

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   2. Plasmon Enhanced Hybrid Photovoltaics

      • Swayandipta Dey

      Pages 3-66

   3. Photocatalytic and Photoluminescent Properties of TiO2 Nanocrystals Obtained by the Microwave Solvothermal Method

      • Kleber Figueiredo de Moura, Laís Chantelle, Márcia Rejane Santos da Silva, Elson Longo, Máximo Siu–Li, Maria Gardênia Fonseca et al.

      Pages 67-83

   4. Magnetic Molecularly Imprinted Polymers for Selective Adsorption of Quinoline: Theoretical and Experimental Studies

      • Liz Nayibe Martinez Saavedra, Ricardo Gonçalves Penido, Lucas de Azevedo Santos, Teodorico de Castro Ramalho, Bruno Eduardo Lobo Baeta, Adilson Candido da Silva

      Pages 85-106

   5. Insights into Novel Antimicrobial Based on Chitosan Nanoparticles: From a Computational and Experimental Perspective

      • Letícia C. Assis, Nerilson M. Lima, Teresinha J. A. S. Andrade, Patricia H. Y. Cordeiro, Carlton A. Taft, Felipe de Almeida La Porta

      Pages 107-143

   6. Effect of Light Stimulation on a Thermo-Cellulolytic Bacterial Consortium Used for the Degradation of Cellulose of Green Coconut Shells

      • Pedro Jorge Louro Crugeira, F. A. Chinalia, H. N. Brandão, J. B. T. L. Matos, A. L. B. Pinheiro, P. F. Almeida

      Pages 145-168

   7. High Coverage of H2, CH4, NH3 and H2O on (110) SnO2 Nanotubes

      • Júnio César Fonseca Silva, José Divino dos Santos, Jorge Luiz Costa Junior, Carlton A. Taft, João Batista Lopes Martins, Elson Longo

      Pages 169-188

   8. Surface Engineering in Alloyed CdSe/CdSexCdS1–x/CdS Core-Shell Colloidal Quantum Dots for Enhanced Optoelectronic Applications

      • Sidney A. Lourenço, Anielle Christine A. Silva, Victor M. Zelaya, Carlos E. Cava, Gabriel D. A. Rocha, Marco A. T. da Silva et al.

      Pages 189-205

3. Biomolecular, Antimicrobial Research Insights and Applications

   1. Front Matter

      Pages 207-207

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   2. Antimicrobial Activity of Nanocrystals

      • Marcelly Chue Gonçalves, César Augusto Tischer, Renata Katsuko Takayama Kobayashi, Gerson Nakazato

      Pages 209-221

   3. Connecting Pathway Errors in the Insulin Signaling Cascade: The Molecular Link to Inflammation, Obesity, Cancer, and Alzheimer’s Disease

      • Yessica J. Sosa, Harolin M. Sosa, Victor A. Epiter-Smith, Gemma R. Topaz, Kimberly A. Stieglitz

      Pages 223-258

   4. Prediction of the Three-Dimensional Structure of Phosphate-6-mannose PMI Present in the Cell Membrane of Xanthomonas citri subsp. citri of Interest for the Citrus Canker Control

      • Mariana Pegrucci Barcelos, Leonardo Bruno Federico, Carlton A. Taft, Carlos H. T. de Paula da Silva

      Pages 259-276

   5. Design of Inhibitors of the Human Fibroblast Activation Protein α as a Strategy to Hinder Metastasis and Angiogenesis

      • Daniel F. Kawano, Carlos H. T. de Paula da Silva, Carlton A. Taft

      Pages 277-303

   6. Pharmacophore Mapping of Natural Products for Pancreatic Lipase Inhibition

      • Matheus Gabriel de Oliveira, Waléria Ramos Nogueira de Souza, Ricardo Pereira Rodrigues, Daniel F. Kawano, Leonardo Luiz Borges, Vinicius Barreto da Silva

      Pages 305-338

4. Perspectives and Strategies for Zeolites, Graphitic, Polymeric and Ferrite Systems

   1. Front Matter

      Pages 339-339

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   2. Theoretical Insights About the Chemical Dependent Role of Exchange-Correlation Functionals: A Case Study

      • Leonardo Konopaski Andreani, Renan Augusto Pontes Ribeiro, Luis Henrique da Silveira Lacerda, Sérgio Ricardo de Lázaro

      Pages 341-357

   3. Design and Applications in Catalytic Processes of Zeolites Synthesized by the Hydrothermal Method

      • Patricia H. Y. Cordeiro, Heveline Enzweiler, Luiz Jardel Visioli, Cássio Henrique Zandonai, João Lourenço Castagnari Willimann Pimenta, Gimerson Weigert Subtil

      Pages 359-389

   4. Design and Applications of Spherical Infinite Coordination Polymers (ICPS)

      • Guilherme Arroyos, Caroline M. da Silva, Regina C. G. Frem

      Pages 391-411

   5. Current Perspective on Synthesis, Properties, and Application of Graphitic Carbon Nitride Related-Compounds

      • F. M. Pinto, Felipe de Almeida La Porta

      Pages 413-432

In this book, the authors discuss some of the main challenges and new opportunities in science and engineering research, which involve combining computational and experimental approaches as a promising strategy for arriving at new insights into composition–structure–property relations, even at the nanoscale. From a practical standpoint, the authors show that significant improvements in the material/biomolecular foresight by design, including a fundamental understanding of their physical and chemical properties, are vital and will undoubtedly help us to reach a new technological level in the future. 

• DFT
• Synthesis
• Nanomaterials
• Spectroscopy
• Solid-State
• Properties and Applications
• Electronic Structure
• Ceramics
• Polymers
• Devices

• Dept de Química, Univ Tecno Federal do Parana, Londrina, Brazil

  Felipe de Almeida La Porta

• Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro, Brazil

  Carlton A. Taft

Professor Dr. Felipe de Almeida La Porta received his Ph.D. in Chemistry from São Paulo State University (UNESP) in Araraquara, Brazil, in 2014. He was subsequently a Postdoctoral Research Fellow at the Multidisciplinary Center for the Development of Ceramic Materials at the Federal University of São Carlos (UFSCAR), Brazil, and at the Institute of Advanced Materials, Universitat Jaume I (UJI), in Castellon de la Plana, Spain. Since 2015, he has been an Adjunct Professor of Chemistry and Materials Science at the Federal Technological University of Paraná (UTFPR). His research interests are in the fields of materials synthesis and the applications of novel advanced materials – based on a combination of experimental and theoretical approaches. He is Co-Editor of the book “Recent Advances in Complex Functional Materials: From Design to Application.” 

Professor Dr. Carlton A. Taft earned his Master of Science degree in Physics from the University of Illinois (USA) in 1969, and his Ph.D. in Physics from the Centro Brasileiro de Pesquisas Físicas in 1975, prior to doing postdoctoral work as a senior visitor to the Chemistry Department, University of California (USA) in the 1980s. He was hired by the CBPF in 1976 and worked his way up through the decades from Assistant to Associate and eventually Full Professor. He has published over 200 international papers in indexed scientific journals and 19 book chapters, and has served as Editor for 5 books, Guest Editor for 6 special issues, and Referee for over 50 indexed scientific journals. He works in multidisciplinary areas with a focus on theoretical–computational physical/chemical/biological/engineering applications in the molecular and material sciences.

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