Research topics in bioactivity, environment and energy : experimental and theoretical tools / / Carlton A. Taft and Sergio R. de Lazaro, editors

• Pubblicazione: Cham, Switzerland : , : Springer, , [2022]; ©2022
• Descrizione fisica: 1 online resource (729 pages)
• Disciplina: 574.19283
• Soggetto topico: Biomolecules; Biomolecules - Research - Methodology; Materials - Research
• Persona (resp. second.): TaftCarlton A.; De LazaroSergio R.
• Nota di bibliografia: Includes bibliographical references.
• Nota di contenuto: Intro -- Preface -- Contents -- Energy, Materials and Environment -- Theory and Computation in Photo-Electro-Chemical Catalysis: Highlights, Challenges, and Prospects -- 1 Introduction -- 2 Photo-Electro-Chemical Catalysis and the Role of Computation -- 2.1 Fundamental Science Concepts for Photo-Electro-Chemical Conversions -- 2.2 Fundamental Challenges in Photo-Electro-Chemical Conversions -- 2.3 Computation and Simulation for Photo-Electro-Chemical Catalysis -- 3 Computation and Modeling of Carrier Structure, Dynamics, and Utilization -- 3.1 Overview of Our Multiscale Modeling Framework -- 3.2 Mesoscale Modeling in Photo-Electro-Catalysis -- 3.3 Highlights -- 4 Challenges in Computation and Modeling in Photo-Electro-Catalysis -- 4.1 Challenge to DFT: Accurate and Reliable Functionals for Polarons and Excitons -- 4.2 Exciton Structure and Dynamics: Cross-Validation of Theory and Experiment. -- 5 Conclusion and Outlook -- References -- Emerging Metal-Halide Perovskite Materials for Enhanced Solar Cells and Light-Emitting Applications -- 1 Introduction -- 2 Emerging Metal-Halide Perovskite Structures -- 2.1 Homovalent Elements -- 2.2 Heterovalent Elements -- 3 Synthesis Protocol for Emerging Metal-Halide Perovskites -- 3.1 One-Step Deposition -- 3.2 Two-Step Deposition -- 3.3 Solvent-Engineering -- 4 Opportunities in Optoelectronic Technologies -- 4.1 Applications as Light Emitters -- 4.2 Applications as Solar Cells -- 5 Conclusions and Outlook -- References -- SrTi1-xSnxO3 Thin Films as Photocatalysts for Organic Dye Degradation: Influence of the Composition, Deposition Method, and Growth Orientation -- 1 Introduction -- 2 Experimental Details -- 3 Results -- 3.1 Influence of the Thin Film Composition and Deposition Method on the Photocatalytic Activity -- 3.2 Influence of the Thin Film Growth -- 4 Conclusions -- References. ; SrSnO3 Applied in the Reduction of NO by CO: Influence of Transition Metal Doping on the Catalytic Activity -- 1 Introduction -- 1.1 Catalytic Abatement of NO -- 1.2 ASnO3 Perovskites -- 1.3 Perovskites Applied in the Reduction of NO by CO -- 2 Materials and Methods -- 2.1 Reagents -- 2.2 Modified Pechini Method -- 2.3 Characterization of the Catalysts -- 2.4 Catalytic Activity -- 3 Results and Discussion -- 3.1 Influence of Doping on the Catalytic Activity of SrSnO3: Me (Me: Fe, Ni, Cu) -- 3.2 Influence of the Synthesis Procedure on the Catalytic Results of SrSnO3: Fe -- 3.3 Influence of the Dopant Amount on the Catalytic Properties of SrSnO3: Cu -- 4 Conclusions -- References -- Advances in the Synthesis and Applications of Self-Activated Fluorescent Nano- and Micro-Hydroxyapatite -- 1 Introduction and General Concepts -- 2 Crystallographic Structure of HA -- 3 Synthesis of Luminescent HA -- 3.1 Chemical Precipitation -- 3.2 Synthesis from Natural Bio-Resources -- 3.3 Hydrothermal-Assisted Precipitation -- 3.4 Sol-Gel Method -- 4 Self-Activated Luminescence -- 5 Applications -- 5.1 Plain Fluorescence Imaging -- 5.2 Fluorescence-Guided Therapy -- 5.3 Biosensing -- 5.4 Bone Treatment and Regeneration -- 5.5 Other Applications -- 6 Conclusions and Perspectives -- References -- Spintronic Properties in Complex Perovskites: A Concordance Between Experiments and Ab-Initio Calculations -- 1 Introduction -- 2 Experimental Techniques -- 3 Calculation Methods -- 4 Semiconductor Ferromagnetic Features and Thermophysical Properties of Superstructurated (La,Tb)2CoFeO6 Double Perovskites -- 4.1 Structural Characteristics -- 4.2 Ferromagnetic Behavior -- 4.3 Electric Response -- 4.4 Electronic Structures -- 4.5 Thermophysical Properties -- 5 Conclusions -- References. ; Graphenylene-Like Structures as a New Class of Multifunctional Materials Alternatives to Graphene -- 1 Introduction -- 2 Graphenylene -- 2.1 Structural and Physical Properties -- 2.2 Gas Separation -- 2.3 Catalysis and Gas Sensing -- 2.4 Energy Storage and Similar Systems -- 2.5 Electronic Transport -- 3 Experimental Synthesis -- 4 Graphenylene-Like (Inorganic Analogs) -- 4.1 Boron Nitride (BN) -- 4.2 Silicon (Si) -- 4.3 Zinc Oxide (ZnO) -- 4.4 Silicon Carbide (SiC) -- 4.5 Gallium Nitride (GaN) -- 5 Concluding Remarks -- References -- Computer Simulations of MOF Systems: Key Applications -- 1 Introduction -- 2 Most Used Theoretical Methods -- 3 Fuel Gas Storage -- 4 Polluting Gas Capture -- 5 Gas Separation -- 6 Drug Delivery -- 7 Final Remarks -- References -- Advanced DFT Atomistic Approaches for Electronic, Optical, and Structural Properties of Semiconductor Oxides -- 1 Early Overview -- 2 Structural Disorder and Photoluminescence -- 3 Conclusions -- References -- Computational Simulations to Predict the Morphology of Nanostructures and Their Properties -- 1 Introduction -- 2 Methodology -- 2.1 Computational Model -- 2.2 Surfaces -- 2.3 Eletronic and Structural Descriptors -- 2.4 Representation of Morphological Transformations -- 3 H2 Production by Water-Splitting Using ABO4 Compounds -- 4 Concluding Remarks -- References -- Unraveling the Surface Chemistry of the Heterogeneous Catalytic Decomposition of O3 for Selectivity Concerning O2 or HO Formation -- 1 Introduction -- 2 Reaction Mechanism of O3 Decomposition -- 3 O3 Decomposition on Metal Oxides/Hydroxides -- 4 O3 Decomposition on Carbon-Based Materials -- 5 O3 Decomposition on Zeolites -- 6 Modelling Studies of O3 Decomposition -- 7 Conclusions -- References -- NH3 Synthesis by Electrochemical Process Under Ambient Condition -- 1 Introduction. ; 2 N2 Reduction Mechanism and the Most Favorable Metals and Oxides Electrodes for the Reaction -- 3 Most Relevant Catalysts for the Electrochemical Reduction of N2 -- 3.1 Noble Metals -- 3.2 Transition Metal Oxides -- 3.3 Sulfide-Based Catalysts for NRR -- 3.4 Transition Metal Phosphide-Based Catalysts -- 3.5 Rational Catalyst/Support Design -- 4 Electrochemical Reactors Types for the N2 Reduction Reaction -- 5 Conclusions and Future Perspectives -- References -- Overview: Catalysts, Feedstocks in Biodiesel Production -- 1 Introduction -- 2 Fame Production -- 3 Edible, Non-edible, Waste, Cooking Oils, Waste Fats, Algal Oil -- 4 Experimental Characterization -- 5 Homogeneous Catalysts -- 6 Acid Catalyst -- 7 Heterogeneous Catalysts -- 8 Basic Heterogeneou Catalysts -- 9 Alkaline Earth Metal Oxides -- 10 Transition Metal Oxides -- 11 Zeolites -- 12 Supported Catalyst -- 13 Hydrocalcite -- 14 Mixed Metal Oxides -- 15 Biomass Based Catalyst -- 16 Ion Exchange Resin -- 17 Sulfated Catalyst and Sulfonated Carbon-Based Catalyst -- 18 Enzyme Catalyst -- 19 Bifunctional Solid Catalyst -- 20 Nanomaterial Stimulants -- 21 Electrocatalytic Process for Transesterification -- 22 Artificial Inteligence and Machine Learning Methods -- 23 Comparison of Catalysts in the Production Process -- 24 Comparison of Industrial Production Methods -- 25 Conclussions and Outlook -- References -- Bioactivity -- In Silico Drug Design and in Vivo Acute Toxicity Assay of Chalcone Analogs with Biological Antiparkinsonian Activity -- 1 Introduction -- 2 Results and Discussion -- 2.1 A Bibliographic Search of Natural Substances -- 2.2 Derivation of the Pharmacophoric Pattern -- 2.3 Molecular Docking Study -- 2.4 Prediction of Pharmacokinetics (ADME) and Toxicological Properties -- 2.5 Structural Modifications, Activity Prediction and Synthetic Viability. ; 2.6 Synthesis of Planned Molecules by Claisen-Schmidt Reaction -- 2.7 Pharmacological Activity in a Zebrafish Model -- 3 Conclusion -- 4 Experimental Session -- 4.1 Search for the Structures of Natural Substances -- 4.2 Derivation of the Pharmacophoric Pattern -- 4.3 Molecular Docking Study -- 4.4 Prediction of Pharmacokinetics (ADME) and Toxicological Properties -- 4.5 Structural Modifications, Activity Prediction and Synthetic Viability -- 4.6 Synthesis of Planned Molecules by Claisen-Schmidt Reaction -- 4.7 Acute Toxicity in a Zebrafish Model -- 5 Ethical considerations -- References -- Electronic and Structural Insights of BCR-ABL Inhibitors Under LMC Treatment Perspective -- 1 Introduction -- 1.1 Chronic Myeloid Leukemia and Tyrosine Kinase Inhibitors -- 1.2 BCR-ABL Protein -- 2 Methodology -- 2.1 PDB Structures and Molecular Docking -- 2.2 Electronic Structure -- 3 Results and Discussion -- 3.1 Frontier Molecular Orbitals -- 3.2 Docking and the Electronic Structure Correlation -- 3.3 Comparison of the Docking at P1 and S1 Sites of the Wild and Mutated Proteins -- References -- Pathophysiology, Molecular Interaction Mechanism, Metabolism, Pharmacotherapy and New Perspectives in the Pharmacological Treatment of Chemical Dependence on the Main Illicit Drugs Consumed in the World -- 1 Introduction -- 2 Method -- 3 Cannabis sativa -- 3.1 Cannabis -- 3.2 Lysergic Acid Diethylamide (LSD) -- 3.3 Amphetamine -- 3.4 Cocaine -- 4 Physiopathology of Chemical Dependence -- 4.1 Cannabis -- 4.2 LSD -- 4.3 Cocaine -- 4.4 Amphetamines -- 5 Symptomatology of Withdrawal Syndrome -- 5.1 Cannabis -- 5.2 Cocaine -- 5.3 Amphetamines -- 5.4 LSD -- 6 Pharmacological Treatment for Withdrawal Syndrome -- 7 Conclusion -- References -- MAO Inhibitors from Natural Sources for Major Depression Treatment -- 1 Introduction -- 2 Antidepressant Drugs. ; 3 Medicinal Herbs Against Depression.
• Titolo autorizzato: Research Topics in Bioactivity, Environment and Energy
• ISBN: 3-031-07622-2
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910592985403321
• Lo trovi qui: Univ. Federico II
• Serie: Engineering materials.