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Book
xii, 543 pages : color illustrations ; 29 cm
Chapter 15, Computational chemistry, was contributed by Warren Hehre, CEO, Wavefunction, Inc. Chapter 17, Nuclear magnetic resonance spectroscopy, was contributed by Alex Angerhofer, University of Florida.
(source: Nielsen Book Data)9780134804590 20180530
Science Library (Li and Ma)
Book
1 online resource.
  • List of Contributors Volume 163 ix Foreword xi Preface to the Series xiii Applications of Quantum Statistical Methods to the Treatment of Collisions 1 Paul J. Dagdigian and Millard H. Alexander Quantum Dynamics in Photodetachment of Polyatomic Anions 45 Jianyi Ma and Hua Guo Recent Advances in Quantum Dynamics Studies of Gas-Surface Reactions 77 Xiangjian Shen and Dong H. Zhang Quantum Scattering and Semiclassical Transition State Theory Calculations on Chemical Reactions of Polyatomic Molecules in Reduced Dimensions 117 Samuel M. Greene, Xiao Shan, and David C. Clary Adiabatic Switching Applied to the Vibrations of syn-CH3CHOO and Implications for Zero-Point Leak and Isomerization in Quasiclassical Trajectory Calculations 151 Chen Qu, Apurba Nandi, and Joel M. Bowman Inelastic Charge-Transfer Dynamics in Donor Bridge Acceptor Systems Using Optimal Modes 167 Xunmo Yang, Andrey Pereverzev, and Eric R Bittner Coupled Translation Rotation Dynamics of H2 and H2O Inside C60: Rigorous Quantum Treatment 195 Zlatko Bacic, Minzhong Xu, and Peter M. Felker Using Iterative Eigensolvers to Compute Vibrational Spectra 217 Tucker Carrington Jr. Large Scale Exact Quantum Dynamics Calculations: Using Phase Space to Truncate the Basis Effectively 245 Bill Poirier Phase-Space Versus Coordinate-Space Methods: Prognosis for Large Quantum Calculations 273 David Tannor, Shai Machnes, Elie Assemat, and Henrik R. Larsson Index 325.
  • (source: Nielsen Book Data)9781119374992 20180618
The Advances in Chemical Physics series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. This is the only series of volumes available that presents the cutting edge of research in chemical physics Includes 10 contributions from leading experts in this field of research Contains a representative cross-section of research in chemical reaction dynamics and state of the art quantum description of intramolecular and intermolecular dynamics Structured with an editorial framework that makes the book an excellent supplement to an advanced graduate class in physical chemistry, chemical physics, or molecular physics.
(source: Nielsen Book Data)9781119374992 20180618
Book
xxvii, 908 pages : illustrations (black and white, and colour) ; 28 cm
  • PART 1: THERMODYNAMICS-- PART 2: STRUCTURE-- PART 3: CHANGE.
  • (source: Nielsen Book Data)9780198769866 20180604
The exceptional quality of previous editions has been built upon to make the eleventh edition of Atkins' Physical Chemistry even more closely suited to the needs of both lecturers and students. Significant re-working of the text design makes this edition more readable for students, increasing the digestibility of the text whilst also forming a clean and effective mode of delivering the material which is more flexible for instructors to teach from. The expanded and redistributed maths support includes new 'Chemist's toolkits' which provide students with succinct reminders of mathematical concepts and techniques and the extensive learning support provided throughout the book includes new checklists of key concepts at the end of each topic, to reinforce the main take-home messages in each section. The coupling of the broad coverage of the subject with a structure and use of pedagogy that is even more innovative will ensure Atkins' Physical Chemistry remains the textbook of choice for studying physical chemistry. Online Resource Centre The Online Resource Centre to accompany Atkins' Physical Chemistry features: For registered adopters of the book: * Figures and tables from the book, in ready to download format * Tables of editable key equations * Instructor's Solutions Manual For students: * Web links to a range of additional physical chemistry resources on the internet * Group theory tables, available for downloading * Living graphs * Molecular modelling problems * Impact sections expanding on the 'Further Information' sections.
(source: Nielsen Book Data)9780198769866 20180604
Science Library (Li and Ma)
Book
xvi, 208 pages : illustrations (some color) ; 24 cm
  • From the phenomenology of chemical reactions to the study of two-body collisions
  • The quantum approach to the two-body problem
  • Ab initio electronic structure for few-body systems
  • The treatment of few-body reactions
  • Complex reactive applications: a forward look to open science.
Science Library (Li and Ma)
Book
1 online resource.

6. Nanoinformatics [2018]

Book
viii, 298 pages ; 25 cm
This open access book brings out the state of the art on how informatics-based tools are used and expected to be used in nanomaterials research. There has been great progress in the area in which "big-data" generated by experiments or computations are fully utilized to accelerate discovery of new materials, key factors, and design rules. Data-intensive approaches play indispensable roles in advanced materials characterization. "Materials informatics" is the central paradigm in the new trend. "Nanoinformatics" is its essential subset, which focuses on nanostructures of materials such as surfaces, interfaces, dopants, and point defects, playing a critical role in determining materials properties. There have been significant advances in experimental and computational techniques to characterize individual atoms in nanostructures and to gain quantitative information. The collaboration of researchers in materials science and information science is growing actively and is creating a new trend in materials science and engineering. This book is open access under a CC BY license.
(source: Nielsen Book Data)9789811076169 20180530
Engineering Library (Terman)
Book
1 online resource (301 p.) : ill. (some col.)
"A compilation of wonderful tributes to the late Ahmed Zewail (1946-2016), considered the 'Father of Femtochemistry', a long-standing icon in the field of physical chemistry, and the father of ultrafast electron-based methods. The book contains testimonies by friends and relatives of Zewail and by outstanding scientists from around the world who worked or have been affiliated with the Nobel prizewinning professor. Each contribution describes the author's own unique experience and personal relationship with Zewail, and includes details of his scientific achievements and the stories around them. Personal and Scientific Reminiscences collects accounts from the most important individuals in the physical and chemical sciences to give us a unique insight into the world and work of one of the great scientists of our time."--Publisher's website.
Book
xvi, 284 pages : illustrations (some color) ; 24 cm
"This book compiles a wonderful tribute to the late Ahmed H Zewail (1946-2016), considered the 'father of femtochemistry' and a long-standing icon in the field of physical chemistry. Articles here are written by group of outstanding scientists from around the world who worked or have been affiliated with the Nobel prizewinning professor. Each article describes the authors own unique experience and relationship with Zewail, and includes details of scientific breakthroughs, discoveries, and the stories behind them. Personal and Scientific Reminiscences collects accounts from the most important individual in the physical and chemical sciences to give us a unique insight into the world and work of one of the great scientists of our time."-- Provided by publisher.
SAL3 (off-campus storage)
Book
1 online resource.
  • List of Contributors Volume 162 ix Preface to the Series xi Electronic Structure and Dynamics of Singlet Fission in Organic Molecules and Crystals 1 Timothy C. Berkelbach An Approach to Quantumness in Coherent Control 39 Torsten Scholak and Paul Brumer Energetic and Nanostructural Design of Small-Molecular-Type Organic Solar Cells 137 Masahiro Hiramoto Single Molecule Data Analysis: An Introduction 205 Meysam Tavakoli, J. Nicholas Taylor, Chun-Biu Li, Tamiki Komatsuzaki, and Steve Presse Chemistry with Controlled Ions 307 Stefan Willitsch Index 341.
  • (source: Nielsen Book Data)9781119324577 20180423
The Advances in Chemical Physics series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. This is the only series of volumes available that presents the cutting edge of research in chemical physics. Includes contributions from experts in this field of research. Contains a representative cross-section of research that questions established thinking on chemical solutions Structured with an editorial framework that makes the book an excellent supplement to an advanced graduate class in physical chemistry or chemical physics.
(source: Nielsen Book Data)9781119324577 20180423
Book
1 online resource (1 volume) : illustrations.
  • List of Contributors Volume 162 ix Preface to the Series xi Electronic Structure and Dynamics of Singlet Fission in Organic Molecules and Crystals 1 Timothy C. Berkelbach An Approach to Quantumness in Coherent Control 39 Torsten Scholak and Paul Brumer Energetic and Nanostructural Design of Small-Molecular-Type Organic Solar Cells 137 Masahiro Hiramoto Single Molecule Data Analysis: An Introduction 205 Meysam Tavakoli, J. Nicholas Taylor, Chun-Biu Li, Tamiki Komatsuzaki, and Steve Presse Chemistry with Controlled Ions 307 Stefan Willitsch Index 341.
  • (source: Nielsen Book Data)9781119324577 20180423
The Advances in Chemical Physics series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. This is the only series of volumes available that presents the cutting edge of research in chemical physics. Includes contributions from experts in this field of research. Contains a representative cross-section of research that questions established thinking on chemical solutions Structured with an editorial framework that makes the book an excellent supplement to an advanced graduate class in physical chemistry or chemical physics.
(source: Nielsen Book Data)9781119324577 20180423
Book
1 online resource.
  • List of Contributors Volume 162 ix Preface to the Series xi Electronic Structure and Dynamics of Singlet Fission in Organic Molecules and Crystals 1 Timothy C. Berkelbach An Approach to Quantumness in Coherent Control 39 Torsten Scholak and Paul Brumer Energetic and Nanostructural Design of Small-Molecular-Type Organic Solar Cells 137 Masahiro Hiramoto Single Molecule Data Analysis: An Introduction 205 Meysam Tavakoli, J. Nicholas Taylor, Chun-Biu Li, Tamiki Komatsuzaki, and Steve Presse Chemistry with Controlled Ions 307 Stefan Willitsch Index 341.
  • (source: Nielsen Book Data)9781119324577 20180423
The Advances in Chemical Physics series provides the chemical physics field with a forum for critical, authoritative evaluations of advances in every area of the discipline. This is the only series of volumes available that presents the cutting edge of research in chemical physics. Includes contributions from experts in this field of research. Contains a representative cross-section of research that questions established thinking on chemical solutions Structured with an editorial framework that makes the book an excellent supplement to an advanced graduate class in physical chemistry or chemical physics.
(source: Nielsen Book Data)9781119324577 20180423
Book
425 pages ; cm.
  • Smart Polymers: A Smart Approach to Life Ajith James Jose, Mekha Susan Rajan, Anjalipriya S, and Sam John An Assessment on Polymer Electrolyte Membrane (PEM) Fuel Cell Stack Components Arunkumar Jayakumar Theoretical Studies on Molecular Designing of Novel Electrically Conducting Polymers Using Genetic Algorithm Vinita Kapoor Spectral Tuning of P3HT/PTCDA Bulk Hetero P-N Junction Blend for Plastic Solar Cell Ishwar Naik, Rajashekhar Bhajantri, and Jagadish Naik Design Strategies of Polymer for High Performance Organic Photovoltaics Meha J. Prajapati and Kiran R. Surati An Overview on Li-S Battery and Its Opportunities to Challenges Raghvendra Kumar Mishra and Sabu Thomas Density Clustering for Automatic Lesion Detection in Diabetic Retinopathy from Eye Background Images Carolina Travassos, Raquel Monteiro, Sara Pires de Oliveira, Carla Baptista, Francisco Carrilho, and Pedro Furtado Reflections on Artemisinin, Proposed Molecular Mechanism of Bioactivity and Resistance Francisco Torrens, Lucia Redondo, and Gloria Castellano Classification of Citrus: Principal Components, Cluster and Meta Analyses Francisco Torrens, a and Gloria Castellano Biodiversity and Conservation Anamika Singh and Rajeev Singh Advanced Oxidation Processes, Industrial Wastewater Treatment and Innovations of Environmental Chemistry: A Vision for the Future Sukanchan Palit Nickel Stearate Hydrosols for Hydrophobic Cellulose Cemal Ihsan Sofuoglu, Fatma Ustun, Burcu Alp, and Devrim Balkose Nano Zinc Borate as a Lubricant Additive Sevdiye Atakul Savrik , Burcu Alp, Fatma Ustun, and Devrim Balkose Diffusion of Copper Nitrate in Aqueous Solutions at 298.15 K Luis M. P. Verissimo, Ana M. T. D. P. V. Cabral, Francisco J. B. Veiga, Miguel A. Esteso, and Ana C. F. Ribeiro A Critical Overview of Application of Evolutionary Computation in Designing Petroleum Refining Units: A Vision for the Future Sukanchan Palit Mathematical Model of Centrifugal Sedimentation of Corpuscles in a Cyclonic Deduster R. R. Usmanova and G. E. Zaikov Macromolecules Visualization Through Bioinformatics: an Emerging Tools of Informatics Heru Susanto and Ching Kang Chen Informatics Approach and Its Impact for Bioscience: Making Sense of Innovation Heru Susanto and Ching Kang Chen.
  • (source: Nielsen Book Data)9781351688888 20171218
Presenting illustrative case studies, highlighting technological applications, and explaining theoretical and foundational concepts, this book is an important reference source on the key concepts for modern technologies and optimization of new processes in physical chemistry. This volume combines up-to-date research findings and relevant theoretical frameworks on applied chemistry, materials, and chemical engineering. This new volume presents an up-to-date review of modern materials and chemistry concepts, issues, and recent advances in the field. Distinguished scientists and engineers from key institutions worldwide have contributed chapters that provide a deep analysis of their particular subjects. At the same time, each topic is framed within the context of a broader more multidisciplinary approach, demonstrating its relationship and interconnectedness to other areas. The premise of this book, therefore, is to offer both a comprehensive understanding of applied science and engineering as a whole and a thorough knowledge of individual subjects. This approach appropriately conveys the basic fundamentals, state-of-the-art technology, and applications of the involved disciplines, and further encourages scientific collaboration among researchers. This volume emphasizes the intersection of chemistry, math, physics, and the resulting applications across many disciplines of science and explores applied physical chemistry principles in specific areas, including the life chemistry, environmental sciences, geosciences, and materials sciences. The applications from these multidisciplinary fields illustrate methods that can be used to model physical processes, design new products and find solutions to challenging problems.
(source: Nielsen Book Data)9781351688888 20171218
Book
300 pages ; cm.
  • Introduction Theoretical Part Etching in Acidic Media Plasma Processes Laser Etching in Basic Media Anodization Electrodeposition Electroless Deposition Hydrothermal Processes Use of Nanoparticles Chemical Vapor Deposition Conclusion.
  • (source: Nielsen Book Data)9781315229614 20171218
Materials with superhydrophobic or related properties are one of the most studied subjects from a theoretical point of view and also for the large range of possible applications, for example, anticorrosion, antibacteria, optical devices, and sensors. The study of natural species with special wettability has shown us the importance of surface structures and the surface energy of the resulting surface properties. Various strategies can be used to reproduce superhydrophobic phenomena in the laboratory. General reviews on superhydrophobic properties already exist but, to our knowledge, do not focus on metallic and inorganic materials. Here, we focus especially on the strategies implemented for reaching superhydrophobic or related properties using metallic and inorganic materials. Indeed, these materials present unique properties, for example, thermal and mechanical resistance, chemical and ageing resistance, and optical (transparency, antireflection, photoluminescence) and electrical properties (conducting, semiconducting, insulating). This book will be useful for graduate students of materials chemistry and physics and for researchers in surface science, nanostructures, and bioinspired or biomimetic materials.
(source: Nielsen Book Data)9781315229614 20171218
Book
1 online resource : text file, PDF
  • Symmetry Point Groups Group Theory Matrices Character Tables Hybridization Molecular Orbital Theory Molecular Vibrations \Coordination Compounds and Others.
  • (source: Nielsen Book Data)9781771883986 20171218
As the structure and behavior of molecules and crystals depend on their different symmetries, group theory becomes an essential tool in many important areas of chemistry. It is a quite powerful theoretical tool to predict many basic as well as some characteristic properties of molecules. Whereas quantum mechanics provide solutions of some chemical problems on the basis of complicated mathematics, group theory puts forward these solutions in a very simplified and fascinating manner. Group theory has been successfully applied to many chemical problems. Students and teachers of chemical sciences have an invisible fear from this subject due to the difficulty with the mathematical jugglery. An active sixth dimension is required to understand the concept as well as to apply it to solve the problems of chemistry. This book avoids mathematical complications and presents group theory so that it is accessible to students as well as faculty and researchers. Chemical Applications of Symmetry and Group Theory discusses different applications to chemical problems with suitable examples. The book develops the concept of symmetry and group theory, representation of group, its applications to I.R. and Raman spectroscopy, U. V spectroscopy, bonding theories like molecular orbital theory, ligand field theory, hybridization, and more. Figures are included so that reader can visualize the symmetry, symmetry elements, and operations.
(source: Nielsen Book Data)9781771883986 20171218
Book
VII, 205 p. : online resource. Digital: text file; PDF.
  • Non-Conventional Lewis Acids and Bases in Frustrated Lewis Pair Chemistry.- Triphosphine Ligands: Coordination Chemistry and Recent Catalytic Applications.- Sigma Bonds as Ligand Donor sites in Transition Metal Complexes.- The Covalent Bond Classification Method and its Application to Compounds that Feature Three-Centre Two-Electron Bonds.- Co-ordination of Lewis acids to transition metals : Z-type ligands.
  • (source: Nielsen Book Data)9783319351452 20171211
The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors.
(source: Nielsen Book Data)9783319351452 20171211
Book
IX, 379 p. 150 ill., 50 illus. in color : online resource. Digital: text file; PDF.
  • Cooperative Effects in Clusters and Oligonuclear Complexes of Transition Metals in Isolation.- Quantum Chemical Investigations of Clusters of Heavy Metal Atoms.- Homoatomic Polyanions of the Early p-Block Elements.- Binary and Ternary Intermetalloid Clusters.- Metalloid Clusters.- Metal Oxido Clusters of Group 13-15 Elements.- Large Metal Chalcogenide Clusters and Their Ordered uperstructures via Solvothermal and Ionothermal Syntheses.- Inorganic Superspheres.
  • (source: Nielsen Book Data)9783319522944 20171211
Chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience.
(source: Nielsen Book Data)9783319522944 20171211
Book
xvi, 464 pages : illustrations (some color) ; cm.
  • Contents Series Introduction Acknowledgments Contributors Chapter 1 Repurposing Insecticides and Drugs for the Control of Mosquitoes and their DiseasesJames Devillers Chapter 2 Insect Olfactory System as the Target for Computer-Aided Design of Mosquito RepellentsPolina V. Oliferenko, Alexander A. Oliferenko, Gennady Poda, Girinath G. Pillai, Ulrich R. Bernier, Natasha M. Agramonte, and Kenneth J. Linthicum Chapter 3 OBP-Structure-Aided Repellent Discovery: An Emerging Tool towards the Prevention of Mosquito-Borne DiseasesSpyros E. Zographos, Elias Eliopoulos, Trias Thireou, and Katerina E. Tsitsanou Chapter 4 Molecular Topology as a Powerful Tool for Searching new Repellents and Novel Drugs against Diseases Transmitted by MosquitoesRamon Garcia-Domenech, Riccardo Zanni, Maria Galvez-Llompart, and Jorge Galvez Chapter 5 Pharmacophore modeling applied to mosquito borne diseasesApurba K. Bhattacharjee Chapter 6 Comparative MIA-QSAR Proteochemometric Analysis of NS3 Protease Substrates in Dengue VirusMariene H. Duarte, Stephen J. Barigye, and Matheus P. Freitas Chapter 7 Mosquito-Active Cry d -Endotoxins from Bacillus thuringiensis subsp. israelensis: Structural Insights into the Toxin-Induced Pore Architecture Chalermpol Kanchanawarin and Chanan Angsuthanasombat Chapter 8 Structural Scaffolding for New Mosquito LarvicidesKunal Roy and Rahul B. Aher Chapter 9 SAR and QSAR Modeling of Structurally Diverse Juvenoids Active on Mosquito LarvaeJames Devillers, Annick Doucet-Panaye, and Jean-Pierre Doucet Chapter 10 SAR predictions of benzoylphenylurea chitin synthesis inhibitors active on larvae of Aedes aegyptiJames Devillers, Annick Doucet-Panaye, Jean-Pierre Doucet, Armand Lattes, Hubert Matondo, Christophe Lagneau, Sebastien Estaran, Marie-Michelle Clemente, and Andre Yebakima Chapter 11 Predicting the toxicity of piperidines against female adults of Aedes aegyptiJames Devillers, Annick Doucet-Panaye, Jean-Pierre Doucet, Christophe Lagneau, Sebastien Estaran, and Andre Yebakima Chapter 12 Molecular modeling studies of the inhibition by natural compounds of a mosquito detoxification system, implication in mosquito vector control Pornpimol Rongnoparut, Aruna Prasopthum, and Phisit Pouyfung Chapter 13 Critical review of models for exposure assessment of residents and bystanders to adulticides used in mosquito controlJames Devillers Chapter 14 Occupational exposure scenarios and modeling in vector controlJames Devillers Chapter 15 Use of insecticides indoor for the control of mosquitoes: Exposure scenarios and modelingJames Devillers Index.
  • (source: Nielsen Book Data)9781498741811 20171218
There is a compelling need for new drugs and efficient treatments against mosquito-borne diseases. Environmentally safe, but effective insecticides that address the problems of resistance are required. Computational Design of Chemicals for the Control of Mosquitoes and Their Diseases explains how the search for new substances effective against mosquitoes and their diseases has benefited from the use of in silico techniques. QSAR modeling is suited to identify the key structural features and/or physicochemical properties explaining an activity and to propose candidate molecules for further evaluation by laboratory tests. Homology modeling is useful to approximate the 3D structure of proteins of interest. Pharmacophore modeling is a powerful means to capture the chemical features responsible for an activity and to identify new potentially active compounds via the virtual screening of databases. Fugacity modeling and a wealth of other modeling paradigms are useful for risk assessment in vector borne disease control.
(source: Nielsen Book Data)9781498741811 20171218
Book
xxx, 372 pages : illustrations ; cm.
  • Physical and Mathematical Models for Nanosystems Simulation The Problem Statement Quantum-Chemical Methods of Modeling of Nanosystems Molecular Dynamics Methods for Modeling of Nanosystems Mesodynamics Methods for Modeling of Nanoparticle Interaction and Motion Continuum Mechanics Method Numerical Methods for Modeling of Nanosystems Numerical Algorithms for the Solution of Quantum-Chemical Problems Numerical Schemes of the Solution of the Molecular Dynamics Problems Numerical Schemes for the Integration of the Mesodynamics Equations Finite Element Algorithm of the Dispersion of Nanoparticles Modelling of Nanocomposite Compaction by the Method of Finite Elements Finite Element Algorithm for the Calculation of the Loading of Nanocomposites The Program Codes for Multilevel Modeling Numerical Simulation of Nanoparticle Formation Formation of Nanoparticles During the Condensation in a Gaseous Phase Probabilistic Laws of Distribution of Nanoparticle Structural Characteristics The Formation of Multicomponent Nanoparticles Consisting of Molecules Modelling Nanoparticle Dispersion Modelling Nanoparticle Dispersion by the Molecular Dynamics Method Numerical Simulation of Nanosystem Formation Simulation of Nanoelements Interactions and Self-Assembling Simulation of Electrodeposition of Metal Matrix Nanocomposite Coatings Simulation of Formation of Superficial Nanoheterostructures Simulation of Nanowhiskers Formation Simulation of Quantum Dots Formation Numerical Simulation of Nanosystem Properties Calculation of Nanostreams Properties Modelling of Absorption Properties of Carbon Nanocontainers for Gas Storage Calculation of Nanoparticle Elasticity Properties Calculation of Micro Cracks Properties with Nanoparticles.
  • (source: Nielsen Book Data)9781771885294 20171218
Computational Multiscale Modeling of Multiphase Nanosystems: Theory and Applications presents a systematic description of the theory of multiscale modeling of nanotechnology applications in various fields of science and technology. The problems of computing nanoscale systems at different structural scales are defined, and algorithms are given for their numerical solutions by the quantum/continuum mechanics, molecular dynamics, and mesodynamics methods. Emphasis is given to the processes of the formation, movement, and interaction of nanoparticles; the formation of nanocomposites; and the processes accompanying the application of nanocomposites. The book concentrates on different types of nanosystems: solid, liquid, gaseous, and multi-phase, consisting of various elements interacting with each other, and with other elements of the nanosystem and with the environment. The book includes a large number of examples of numerical modeling of nanosystems. The valuable information presented here will be useful to engineers, researchers, and postgraduate students engaged in the design and research in the field of nanotechnology.
(source: Nielsen Book Data)9781771885294 20171218
Book
x, 331 pages : illustrations ; 25 cm
  • Preface ix 1 From the Onset to the First Large-Scale Industrial Processes 1 1.1 Origin of the Catalytic Era 1 1.2 Berzelius and the Affinity Theory of Catalysis 4 1.3 Discovery of the Occurrence of Catalytic Processes in Living Systems in the Nineteenth Century 6 1.4 Kinetic Interpretation of Catalytic Processes in Solutions: The Birth of Homogeneous Catalysis 8 1.5 Onset of Heterogeneous Catalysis 18 1.6 First Large-Scale Industrial Processes Based on Heterogeneous Catalysts 26 1.6.1 Sulfuric Acid Synthesis 26 1.6.2 Ammonia Problem 29 1.6.3 Ammonia Oxidation Process 32 1.6.4 Ammonia Synthesis 33 1.7 Fischer Tropsch Catalytic Process 40 1.8 Methanol Synthesis 44 1.9 Acetylene Production and Utilization 46 1.10 Anthraquinone Process for Hydrogen Peroxide Production 47 References 49 2 Historical Development of Theories of Catalysis 59 2.1 Heterogeneous Catalysis 59 2.2 Chemical Kinetics and the Mechanisms of Catalysis 62 2.3 Electronic Theory of Catalysis: Active Sites 72 References 76 3 Catalytic Processes Associated with Hydrocarbons and the Petroleum Industry 83 3.1 Petroleum and Polymer Eras 83 3.2 Catalytic Cracking, Isomerization, and Alkylation of Petroleum Fractions 84 3.3 Reforming Catalysts 91 3.4 Hydrodesulfurization (HDS) Processes 93 3.5 Hydrocarbon Hydrogenation Reactions with Heterogeneous Catalysts 94 3.6 Olefin Polymerization: Ziegler Natta, Metallocenes, and Phillips Catalysts 98 3.7 Selective Oxidation Reactions 109 3.7.1 Alkane Oxidation 109 3.7.2 Olefin Oxidation 110 3.7.3 Aromatic Compounds Oxidation 111 3.8 Ammoximation and Oxychlorination of Olefins 113 3.9 Ethylbenzene and Styrene Catalytic Synthesis 117 3.10 Heterogeneous Metathesis 118 3.11 Catalytic Synthesis of Carbon Nanotubes and Graphene from Hydrocarbon Feedstocks 119 References 121 4 Surface Science Methods in the Second Half of the Twentieth Century 131 4.1 Real Dispersed Catalysts versus Single Crystals: A Decreasing Gap 131 4.2 Physical Methods for the Study of Dispersed Systems and Real Catalysts 132 4.3 Surface Science of Single-Crystal Faces and of Well-defined Systems 139 References 147 5 Development of Homogeneous Catalysis and Organocatalysis 155 5.1 Introductory Remarks 155 5.2 Homogeneous Acid and Bases as Catalysts: G. Olah Contribution 156 5.3 Organometallic Catalysts 161 5.4 Asymmetric Epoxidation Catalysts 175 5.5 Olefin Oligomerization Catalysts 179 5.6 Organometallic Metathesis 180 5.7 Cross-Coupling Reactions 186 5.8 Pd(II)-Based Complexes and Oxidation of Methane to Methanol 190 5.9 Non-transition Metal Catalysis, Organocatalysis, and Organo-Organometallic Catalysis Combination 191 5.9.1 Metal-Free Hydrogen Activation and Hydrogenation 192 5.9.2 Amino Catalysis 193 5.10 Bio-inspired Homogeneous Catalysts 194 References 195 6 Material Science and Catalysis Design 205 6.1 Metallic Catalysts 205 6.2 Oxides and Mixed Oxides 208 6.2.1 SiO2 and SiO2-Based Catalysts and Processes 209 6.2.2 Al2O3 and Al2O3-Based Catalysts and Processes 211 6.2.3 SiO2 Al2O3 and SiO2 Al2O3-Based Catalysts and Processes 211 6.2.4 MgO and MgO-Based Catalysts and Processes 212 6.2.5 ZrO2 and ZrO2-Based Catalysts and Processes 212 6.3 Design of Catalysts with Shape and Transition-State Selectivity 213 6.4 Zeolites and Zeolitic Materials: Historical Details 214 6.5 Zeolites and Zeolitic Materials Structure 218 6.6 Shape-Selective Reactions Catalyzed by Zeolites and Zeolitic Materials 221 6.6.1 Alkanes- and Alkene-Cracking and Isomerization 222 6.6.2 Aromatic Ring Positional Isomerizations 223 6.6.3 Synthesis of Ethyl Benzene, Cumene, and Alkylation of Aromatic Molecules 224 6.6.4 Friedel Crafts Acylation of Aromatic Molecules 225 6.6.5 Toluene Alkylation with Methanol 225 6.6.6 Asaki Process for Cyclohexanol Synthesis 226 6.6.7 Methanol-to-Olefins (MTO) Process 226 6.6.8 Nitto Process 227 6.6.9 Butylamine Synthesis 227 6.6.10 Beckman Rearrangements on Silicalite Catalyst 227 6.6.11 Partial Oxidation Reactions Using Titanium Silicalite 227 6.6.12 Nylon-6 Synthesis: The Role of Zeolitic Catalysts 229 6.6.13 Pharmaceutical Product Synthesis 229 6.7 Organic Inorganic Hybrid Zeolitic Materials and Inorganic Microporous Solids 230 6.7.1 Organic Inorganic Hybrid Zeolitic Materials 230 6.7.2 ETS-10: A Microporous Material Containing Monodimensional TiO2 Chains 231 6.7.3 Hydrotalcites: Microporous Solids with Exchangeable Anions 232 6.8 Microporous Polymers and Metal Organic Frameworks (MOFs) 232 6.8.1 Microporous Polymers 232 6.8.2 Metal organic Frameworks 234 References 235 7 Photocatalysis 243 7.1 Photochemistry and Photocatalysis: Interwoven Branches of Science 243 7.2 Photochemistry Onset 245 7.3 Physical Methods in Photochemistry 249 7.4 Heterogeneous and Homogeneous Photocatalysis 251 7.5 Natural Photosynthesis as Model of Photocatalysis 253 7.6 Water Splitting, CO2 Reduction, and Pollutant Degradation: The Most Investigated Artificial Photocatalytic Processes 256 7.6.1 Water Splitting 257 7.6.2 CO2 Photoreduction 261 7.6.3 Photocatalysis in Environmental Protection 263 References 264 8 Enzymatic Catalysis 269 8.1 Early History of Enzymes 269 8.2 Proteins and Their Role in Enzymatic Catalysis 273 8.3 Enzymes/Coenzymes Structure and Catalytic Activity 284 8.4 Mechanism of Enzyme Catalysis 288 8.5 Biocatalysis 294 References 295 9 Miscellanea 299 9.1 Heterogeneous and Homogeneous Catalysis in Prebiotic Chemistry 299 9.2 Opportunities for Catalysis in the Twenty-First Century and the Green Chemistry 312 References 317 Index 321.
  • (source: Nielsen Book Data)9781119181262 20170612
This book gradually brings the reader, through illustrations of the most crucial discoveries, into the modern world of chemical catalysis. Readers and experts will better understand the enormous influence that catalysis has given to the development of modern societies. Highlights the field's onset up to its modern days, covering the life and achievements of luminaries of the catalytic era Appeals to general audience in interpretation and analysis, but preserves the precision and clarity of a scientific approach Fills the gap in publications that cover the history of specific catalytic processes.
(source: Nielsen Book Data)9781119181262 20170612
Science Library (Li and Ma)
Book
IX, 421 p. 244 ill., 184 illus. in color : online resource. Digital: text file; PDF.
  • From the contents: Polymeric solar cells: Molecular orientation, structure, and optoelectronic performance.- An integrated approach towards highly efficient bulk-heterojunction solar cells based on dendritic oligothiophenes.- Organic solar cells based on oligothiophene derivatives.- Charge separation at nanostructured molecular donoracceptor interfaces.- p-B-n organic junctions for efficient photovoltaics.- Interplay between microscopic structure and intermolecular charge transfer processes in polymer-fullerene bulk-heterojunctions.- Organic solar cells from optimized self-assembling block copolymers with controlled nanoscale morphology.
  • (source: Nielsen Book Data)9783319283364 20171211
This volume presents the results of a multi-year research programme funded by the Deutsche Forschungsgemeinschaft (German Research Council), which explains how organic solar cells work. In this new promising photovoltaic technology, carbon-based materials are deposited by low-cost methods onto flexible substrates, thus allowing devices which open completely new applications like transparent coatings for building, solar cells integrated into clothing or packages, and many more. The investigation of organic solar cells is an interdisciplinary topic, covering physics, chemistry and engineering. The different chapters address topics ranging from the synthesis of new organic materials, to the characterization of the elementary processes such as exciton transport and separation, and the principles of highly efficient device design.
(source: Nielsen Book Data)9783319283364 20171211

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