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Book
1 online resource.
"Based on the '240' Conference held at the University of Chicago in September of 2012, this special volume of The Advances in Chemical Physics series celebrates scientific research contributions and careers of R. Stephen Berry, Stuart A. Rice and Joshua Jortner"-- Provided by publisher.
"Based on the '240' Conference held at the University of Chicago in September of 2012, this special volume of The Advances in Chemical Physics series celebrates scientific research contributions and careers of R. Stephen Berry, Stuart A. Rice and Joshua Jortner"-- Provided by publisher.
Book
1 online resource (vii, 264 pages) : illustrations (some color).
  • Emerging Areas in Atmospheric Photochemistry
  • New Insights into the Tropospheric Oxidation of Isoprene: Combining Field Measurements, Laboratory Studies, Chemical Modelling and Quantum Theory
  • Volatility and Aging of Atmospheric Organic Aerosol
  • Bio-Organic Materials in the Atmosphere and Snow: Measurement and Characterization
  • Surface-Active Organics in Atmospheric Aerosols.
  • Emerging Areas in Atmospheric Photochemistry
  • New Insights into the Tropospheric Oxidation of Isoprene: Combining Field Measurements, Laboratory Studies, Chemical Modelling and Quantum Theory
  • Volatility and Aging of Atmospheric Organic Aerosol
  • Bio-Organic Materials in the Atmosphere and Snow: Measurement and Characterization
  • Surface-Active Organics in Atmospheric Aerosols.
Book
1 online resource (vii, 57 pages) : illustrations (some color).
Book
1 online resource (xvii, 377 pages) : illustrations
  • Some Basic Remarks
  • Part I Deterministic Methods: Numerical Differentiation
  • Numerical Integration
  • The KEPLER Problem
  • Ordinary Differential Equations : Initial Value Problems
  • The Double Pendulum
  • Molecular Dynamics
  • Numerics of Ordinary Differential Equations - Boundary Value Problems
  • The One-Dimensional Stationary Heat Equation
  • The One-Dimensional Stationary SCHR?DINGER Equation
  • Numerics of Partial Differential Equations
  • Part II Stochastic Methods
  • Pseudo Random Number Generators
  • Random Sampling Methods
  • A Brief Introduction to Monte-Carlo Methods
  • The ISING Model
  • Some Basics of Stochastic Processes
  • The Random Walk and Diffusion Theory
  • MARKOV-Chain Monte Carlo and the POTTS Model
  • Data Analysis
  • Stochastic Optimization.
With the development of ever more powerful computers a new branch of physics and engineering evolved over the last few decades: Computer Simulation or Computational Physics. It serves two main purposes: - Solution of complex mathematical problems such as, differential equations, minimization/optimization, or high-dimensional sums/integrals. - Direct simulation of physical processes, as for instance, molecular dynamics or Monte-Carlo simulation of physical/chemical/technical processes. Consequently, the book is divided into two main parts: Deterministic methods and stochastic methods. Based on concrete problems, the first part discusses numerical differentiation and integration, and the treatment of ordinary differential equations. This is augmented by notes on the numerics of partial differential equations. The second part discusses the generation of random numbers, summarizes the basics of stochastics which is then followed by the introduction of various Monte-Carlo (MC) methods. Specific emphasis is on MARKOV chain MC algorithms. All this is again augmented by numerous applications from physics. The final two chapters on Data Analysis and Stochastic Optimization share the two main topics as a common denominator. The book offers a number of appendices to provide the reader with more detailed information on various topics discussed in the main part. Nevertheless, the reader should be familiar with the most important concepts of statistics and probability theory albeit two appendices have been dedicated to provide a rudimentary discussion.
  • Some Basic Remarks
  • Part I Deterministic Methods: Numerical Differentiation
  • Numerical Integration
  • The KEPLER Problem
  • Ordinary Differential Equations : Initial Value Problems
  • The Double Pendulum
  • Molecular Dynamics
  • Numerics of Ordinary Differential Equations - Boundary Value Problems
  • The One-Dimensional Stationary Heat Equation
  • The One-Dimensional Stationary SCHR?DINGER Equation
  • Numerics of Partial Differential Equations
  • Part II Stochastic Methods
  • Pseudo Random Number Generators
  • Random Sampling Methods
  • A Brief Introduction to Monte-Carlo Methods
  • The ISING Model
  • Some Basics of Stochastic Processes
  • The Random Walk and Diffusion Theory
  • MARKOV-Chain Monte Carlo and the POTTS Model
  • Data Analysis
  • Stochastic Optimization.
With the development of ever more powerful computers a new branch of physics and engineering evolved over the last few decades: Computer Simulation or Computational Physics. It serves two main purposes: - Solution of complex mathematical problems such as, differential equations, minimization/optimization, or high-dimensional sums/integrals. - Direct simulation of physical processes, as for instance, molecular dynamics or Monte-Carlo simulation of physical/chemical/technical processes. Consequently, the book is divided into two main parts: Deterministic methods and stochastic methods. Based on concrete problems, the first part discusses numerical differentiation and integration, and the treatment of ordinary differential equations. This is augmented by notes on the numerics of partial differential equations. The second part discusses the generation of random numbers, summarizes the basics of stochastics which is then followed by the introduction of various Monte-Carlo (MC) methods. Specific emphasis is on MARKOV chain MC algorithms. All this is again augmented by numerous applications from physics. The final two chapters on Data Analysis and Stochastic Optimization share the two main topics as a common denominator. The book offers a number of appendices to provide the reader with more detailed information on various topics discussed in the main part. Nevertheless, the reader should be familiar with the most important concepts of statistics and probability theory albeit two appendices have been dedicated to provide a rudimentary discussion.
Book
1 online resource : text file, PDF
  • The Selective Alkylarens Oxidations with Dioxygen in the Presence of Catalytical Systems L. I. Matienko, L. A. Mosolova, A. D'Amore, and G. E. Zaikov Kinetics and Mechanism Toluene and Cumene Oxidation by Dioxygen With Nickel (II) Complexes L. I. Matienko, L. A. Mosolova, A. D'Amore, and G. E. Zaikov Polymer-Based Solar Cells A. D'Amore, V. Mottaghitalab, and A. K. Haghi Formation of Metal Organic Frameworks Alberto D'Amore and A. K. Haghi Quantum and Wave Characteristics of Spatial-Energy Interactions G. . Korablev and G. . Zaikov Fractal Analysis in Polycondensation Process G. V. Kozlov, G. B. Shustov, G. E. Zaikov, E. M. Pearce, and G. Kirshenbaum Selection of Medical Preparations for Treating Lower Parts of the Urinary System Z. G. Kozlova Improvement of the Functional Properties of lysozyme by Interaction With 5-Methylresorcinol E. I. Martirosova and I. G. Plashchina Introductions in Culture in vitro Rare Bulbous Plants of the Sochi Black Sea Coast (Scilla, Muscari, Galanthus) A. O. Matskiv, A. A. Rybalko, and A. E. Rybalko Effect of Cobalt Content on the Corrosion Resistance in Acid, Alkaline and Ringer Solution of Fe-Co-Zr-Mo-W-B Metallic Glasses D. Klimecka-Tatar, G. Pawlowska, R. Orlicki, and G. E. Zaikov The Methods of the Study the Processes of the Issue to Optical Information Biological Object U. . Pleshkova and A. M. Likhter The Effect of Free Radical Oxidation on Structure and Function of Plasma Fibrin-Stabilizing Factor M. A. Rosenfeld, A. V. Bychkova, A. N. Shegolihin, V. B. Leonova, M. I. Biryukova, E. A. Kostanova, S. D. Razumovskii, and M. L. Konstantinova Functioning Similarity of Physicochemical Regulatory System of the Lipid Peroxidation on the Membrane and Organ Levels L. N. Shishkina, M. A. Klimovich, and M. V. Kozlov Investigation of Tensile Strength of Three New Soft Silicone Elastomers and Comparison With Results of Previously Tested Material W. Wieckiewicz, R. Orlicki, and G. E. Zaikov Analysis of the Infl uence of the Earth's Electromagnetic Radiation on Water by Electrochemical Method A. A. Artamonov, V. M. Misin, and V. V. Tsetlin Formation of Glycoside Bonds Mechanism of Reactions J. A. Djamanbaev, A. D'Amore, and G. E. Zaikov New Additives for Burning of the Fuels E. Gigineishvili, L. Asatiani, N. Lekishvili, A. D'Amore, and G. E. Zaikov The Changes of Dynamic Lipid Structure of Membranes Upon the Effect of Oxazoles In Vitro E. L. Maltseva, V. V. Belov, and N. P. Palmina Magnetic Nanoparticles A. V. Bychkova, M. A. Rosenfeld, V. B. Leonova, O. N. Sorokina, and A. L. Kovarski Heat Resistance of Copolymers of Vinyl Acetate as a Component of Biodegradable Materials E. V. Belova, P. V. Pantyukhov, and V. S. Litvishko Degradation and Stabilization of Polyvinylchloride, Kinetics and Mechanism G. E. Zaikov, M. I. Artsis, L. A. Zimina, and A. D'Amore The Infl uence of UV and Visible Laser Radiation on Layered Organic-Inorganic Nanocomposites Zinc and Copper V. T. Karpukhin, M. M. Malikov, T. I. Borodina, G. E. Valyano, O. A. Gololobova, and D. A. Strikanov Modeling and Optimization of the Design Parameters Scrubber R. R. Usmanova, and G. E. Zaikov Evaluation of Biocompatibility and Antibacterial Properties of Polysulphone/Nanosilver Composites M. Ziabka, A. Mertas, W. Krol, J. Chlopek, and R. Orlicki The Technique of Harvesting the Cancellous Bone from Proximal Tibia for Different Applications in Maxillofacial Surgery P. Malara Experimental Adhesive Biomaterial in the Development of Restorative Concept Towards the Biomimicric Dentistry T. Kupka, R. Orlicki, and G. E. Zaikov Microstructure of Dental Casting Alloy Ni-Cr-Mo (Rodent) A. Korneva, I. Orlicka, K. Sztwiertnia, and G. E. Zaikov Developing the Scientifi c Basis for the Rational Designing Devices Gas Purifi cation R. R. Usmanova and G. E. Zaikov Synthesis of Bioinorganic Polymers V. Kablov, D. Kondrutsky, A. D'Amore, and O. Zineeva Generation of Stable Macroradicals in Lignin on Exposure to Nitrogen Dioxide E. Ya. Davydov, I. S. Gaponova, A. D'Amore, S. M. Lomakin, G. B. Pariiskii, T. V. Pokholok, and G. E. Zaikov.
  • (source: Nielsen Book Data)
The field of bioscience methodologies in physical chemistry stands at the intersection of the power and generality of classical and quantum physics with the minute molecular complexity of chemistry and biology. This book provides an application of physical principles in explaining and rationalizing chemical and biological phenomena. It does not stick to the classical topics that are conventionally considered as part of physical chemistry; instead it presents principles deciphered from a modern point of view, which is the strength of this book.
(source: Nielsen Book Data)
  • The Selective Alkylarens Oxidations with Dioxygen in the Presence of Catalytical Systems L. I. Matienko, L. A. Mosolova, A. D'Amore, and G. E. Zaikov Kinetics and Mechanism Toluene and Cumene Oxidation by Dioxygen With Nickel (II) Complexes L. I. Matienko, L. A. Mosolova, A. D'Amore, and G. E. Zaikov Polymer-Based Solar Cells A. D'Amore, V. Mottaghitalab, and A. K. Haghi Formation of Metal Organic Frameworks Alberto D'Amore and A. K. Haghi Quantum and Wave Characteristics of Spatial-Energy Interactions G. . Korablev and G. . Zaikov Fractal Analysis in Polycondensation Process G. V. Kozlov, G. B. Shustov, G. E. Zaikov, E. M. Pearce, and G. Kirshenbaum Selection of Medical Preparations for Treating Lower Parts of the Urinary System Z. G. Kozlova Improvement of the Functional Properties of lysozyme by Interaction With 5-Methylresorcinol E. I. Martirosova and I. G. Plashchina Introductions in Culture in vitro Rare Bulbous Plants of the Sochi Black Sea Coast (Scilla, Muscari, Galanthus) A. O. Matskiv, A. A. Rybalko, and A. E. Rybalko Effect of Cobalt Content on the Corrosion Resistance in Acid, Alkaline and Ringer Solution of Fe-Co-Zr-Mo-W-B Metallic Glasses D. Klimecka-Tatar, G. Pawlowska, R. Orlicki, and G. E. Zaikov The Methods of the Study the Processes of the Issue to Optical Information Biological Object U. . Pleshkova and A. M. Likhter The Effect of Free Radical Oxidation on Structure and Function of Plasma Fibrin-Stabilizing Factor M. A. Rosenfeld, A. V. Bychkova, A. N. Shegolihin, V. B. Leonova, M. I. Biryukova, E. A. Kostanova, S. D. Razumovskii, and M. L. Konstantinova Functioning Similarity of Physicochemical Regulatory System of the Lipid Peroxidation on the Membrane and Organ Levels L. N. Shishkina, M. A. Klimovich, and M. V. Kozlov Investigation of Tensile Strength of Three New Soft Silicone Elastomers and Comparison With Results of Previously Tested Material W. Wieckiewicz, R. Orlicki, and G. E. Zaikov Analysis of the Infl uence of the Earth's Electromagnetic Radiation on Water by Electrochemical Method A. A. Artamonov, V. M. Misin, and V. V. Tsetlin Formation of Glycoside Bonds Mechanism of Reactions J. A. Djamanbaev, A. D'Amore, and G. E. Zaikov New Additives for Burning of the Fuels E. Gigineishvili, L. Asatiani, N. Lekishvili, A. D'Amore, and G. E. Zaikov The Changes of Dynamic Lipid Structure of Membranes Upon the Effect of Oxazoles In Vitro E. L. Maltseva, V. V. Belov, and N. P. Palmina Magnetic Nanoparticles A. V. Bychkova, M. A. Rosenfeld, V. B. Leonova, O. N. Sorokina, and A. L. Kovarski Heat Resistance of Copolymers of Vinyl Acetate as a Component of Biodegradable Materials E. V. Belova, P. V. Pantyukhov, and V. S. Litvishko Degradation and Stabilization of Polyvinylchloride, Kinetics and Mechanism G. E. Zaikov, M. I. Artsis, L. A. Zimina, and A. D'Amore The Infl uence of UV and Visible Laser Radiation on Layered Organic-Inorganic Nanocomposites Zinc and Copper V. T. Karpukhin, M. M. Malikov, T. I. Borodina, G. E. Valyano, O. A. Gololobova, and D. A. Strikanov Modeling and Optimization of the Design Parameters Scrubber R. R. Usmanova, and G. E. Zaikov Evaluation of Biocompatibility and Antibacterial Properties of Polysulphone/Nanosilver Composites M. Ziabka, A. Mertas, W. Krol, J. Chlopek, and R. Orlicki The Technique of Harvesting the Cancellous Bone from Proximal Tibia for Different Applications in Maxillofacial Surgery P. Malara Experimental Adhesive Biomaterial in the Development of Restorative Concept Towards the Biomimicric Dentistry T. Kupka, R. Orlicki, and G. E. Zaikov Microstructure of Dental Casting Alloy Ni-Cr-Mo (Rodent) A. Korneva, I. Orlicka, K. Sztwiertnia, and G. E. Zaikov Developing the Scientifi c Basis for the Rational Designing Devices Gas Purifi cation R. R. Usmanova and G. E. Zaikov Synthesis of Bioinorganic Polymers V. Kablov, D. Kondrutsky, A. D'Amore, and O. Zineeva Generation of Stable Macroradicals in Lignin on Exposure to Nitrogen Dioxide E. Ya. Davydov, I. S. Gaponova, A. D'Amore, S. M. Lomakin, G. B. Pariiskii, T. V. Pokholok, and G. E. Zaikov.
  • (source: Nielsen Book Data)
The field of bioscience methodologies in physical chemistry stands at the intersection of the power and generality of classical and quantum physics with the minute molecular complexity of chemistry and biology. This book provides an application of physical principles in explaining and rationalizing chemical and biological phenomena. It does not stick to the classical topics that are conventionally considered as part of physical chemistry; instead it presents principles deciphered from a modern point of view, which is the strength of this book.
(source: Nielsen Book Data)
Book
xviii, 335 pages : illustrations ; 24 cm
  • Part I: Spiro Quantum Chemistry Part II: Synthesis of Glitter Part III: Classifying Carbon Allotropes & Hydrides Part IV: Dynamic Elasticity of Carbon Many-Body Perturbation Theory to Second Order Applied on Confined Helium-like Atoms Distance Dependence of Magnetic Field Effect Inside the Confined Heterogeneous Environment: A Case Study With Acridine and N, N-Dimethyl Aniline Inside Aot Reverse Micelles Application of Non-Thermal Plasma For Surface Modification of Polyester Textiles Equalization "Principles" in Chemistry Ring Opening Metathesis Polymerization Is a Versatile Technique for Making Polymeric Biomaterials Triple Density Quantum Similarity Measures and the Tensorial Representation of Molecular Quantum Object Sets Correlation of the Experimental and Theoretical Study for the Cyclisation Reaction of Mesoionic HeterocycleImidazo [1,5 a] Pyridines in Terms of the Density Functional Descriptors Quantum Breathers and Phonon Bound State in the Ferroelectric System Index.
  • (source: Nielsen Book Data)
This book covers a range of new research on computational quantum chemistry, along with a special section devoted to exotic carbon allotropes and spiro quantum theory. The section on spiro quantum theory covers the technical presentation of the ideas surrounding the emergence of a synthetic, analytical, and theoretical spiro quantum chemistry edifice, as well as a chemical topology scheme that successfully describes molecules and patterns, including the hydrocarbons and allotropes of carbon. The second part of the book covers a range of new research on computational quantum chemistry.
(source: Nielsen Book Data)
  • Part I: Spiro Quantum Chemistry Part II: Synthesis of Glitter Part III: Classifying Carbon Allotropes & Hydrides Part IV: Dynamic Elasticity of Carbon Many-Body Perturbation Theory to Second Order Applied on Confined Helium-like Atoms Distance Dependence of Magnetic Field Effect Inside the Confined Heterogeneous Environment: A Case Study With Acridine and N, N-Dimethyl Aniline Inside Aot Reverse Micelles Application of Non-Thermal Plasma For Surface Modification of Polyester Textiles Equalization "Principles" in Chemistry Ring Opening Metathesis Polymerization Is a Versatile Technique for Making Polymeric Biomaterials Triple Density Quantum Similarity Measures and the Tensorial Representation of Molecular Quantum Object Sets Correlation of the Experimental and Theoretical Study for the Cyclisation Reaction of Mesoionic HeterocycleImidazo [1,5 a] Pyridines in Terms of the Density Functional Descriptors Quantum Breathers and Phonon Bound State in the Ferroelectric System Index.
  • (source: Nielsen Book Data)
This book covers a range of new research on computational quantum chemistry, along with a special section devoted to exotic carbon allotropes and spiro quantum theory. The section on spiro quantum theory covers the technical presentation of the ideas surrounding the emergence of a synthetic, analytical, and theoretical spiro quantum chemistry edifice, as well as a chemical topology scheme that successfully describes molecules and patterns, including the hydrocarbons and allotropes of carbon. The second part of the book covers a range of new research on computational quantum chemistry.
(source: Nielsen Book Data)
Chemistry & ChemEng Library (Swain)
Status of items at Chemistry & ChemEng Library (Swain)
Chemistry & ChemEng Library (Swain) Status
Stacks
QD453.3 .C63 2014 Unknown
Book
1 online resource : text file, PDF
  • Introduction Absolute pKa Calculations Thermodynamic Cycles Gas Phase Gibbs Free Energy Calculations Solvation Gibbs Free Energy Calculations Pitfalls and Lessons from the Literature Concluding Remarks on Absolute pKa Calculations Relative pKa Calculations Quantitative Structure-Acidity Relationships (QSARs) Basic Principles of the QSAR approach Hammett and Taft Constants The Search for Useful Quantum Chemical Descriptors Alternative Approaches Commercial and Free Programs Oxyacids and Related Compounds Alcohols, Phenols, and Carboxylic Acids Phosphonic Acids Hydroxamic Acids and Oximes Silanols Thiols Nitrogen Acids Aliphatic Amines Anilines Azoles and Some Other Heterocyclics Amino Acids Pyridines and Related Heterocyclics Purines and Pyrimidines Additional Types of Acids Carbon Acids Inorganic Acids Polyprotic Acids Superacids Excited State Acids Acids in Non-aqueous Solvents Deuterium Oxide Dimethyl Sulfoxide Acetonitrile Tetrahydrofuran 1,2-Dichloroethane Other Solvents and Commentary Additional Factors Influencing Acidity and Basicity Thermodynamics Temperature Effects on Acidity Steric Effects and Hydrogen Bonding Isotope Effects Conclusions.
  • (source: Nielsen Book Data)
The pKa of a compound describes its acidity or basicity and, therefore, is one of its most important properties. Its value determines what form of the compound-positive ion, negative ion, or neutral species-will be present under different circumstances. This is crucial to the action and detection of the compound as a drug, pollutant, or other active chemical agent. In many cases it is desirable to predict pKa values prior to synthesizing a compound, and enough is now known about the salient features that influence a molecule's acidity to make these predictions. Computational Approaches for the Prediction of pKa Values describes the insights that have been gained on the intrinsic and extrinsic features that influence a molecule's acidity and discusses the computational methods developed to estimate acidity from a compound's molecular structure. The authors examine the strengths and weaknesses of the theoretical techniques and show how they have been used to obtain information about the acidities of different classes of chemical compounds. The book presents theoretical methods for both general and more specific applications, covering methods for various acids in aqueous solutions-including oxyacids and related compounds, nitrogen acids, inorganic acids, and excited-state acids-as well as acids in nonaqueous solvents. It also considers temperature effects, isotope effects, and other important factors that influence pKa. This book provides a resource for predicting pKa values and understanding the bases for these determinations, which can be helpful in designing better chemicals for future uses.
(source: Nielsen Book Data)
  • Introduction Absolute pKa Calculations Thermodynamic Cycles Gas Phase Gibbs Free Energy Calculations Solvation Gibbs Free Energy Calculations Pitfalls and Lessons from the Literature Concluding Remarks on Absolute pKa Calculations Relative pKa Calculations Quantitative Structure-Acidity Relationships (QSARs) Basic Principles of the QSAR approach Hammett and Taft Constants The Search for Useful Quantum Chemical Descriptors Alternative Approaches Commercial and Free Programs Oxyacids and Related Compounds Alcohols, Phenols, and Carboxylic Acids Phosphonic Acids Hydroxamic Acids and Oximes Silanols Thiols Nitrogen Acids Aliphatic Amines Anilines Azoles and Some Other Heterocyclics Amino Acids Pyridines and Related Heterocyclics Purines and Pyrimidines Additional Types of Acids Carbon Acids Inorganic Acids Polyprotic Acids Superacids Excited State Acids Acids in Non-aqueous Solvents Deuterium Oxide Dimethyl Sulfoxide Acetonitrile Tetrahydrofuran 1,2-Dichloroethane Other Solvents and Commentary Additional Factors Influencing Acidity and Basicity Thermodynamics Temperature Effects on Acidity Steric Effects and Hydrogen Bonding Isotope Effects Conclusions.
  • (source: Nielsen Book Data)
The pKa of a compound describes its acidity or basicity and, therefore, is one of its most important properties. Its value determines what form of the compound-positive ion, negative ion, or neutral species-will be present under different circumstances. This is crucial to the action and detection of the compound as a drug, pollutant, or other active chemical agent. In many cases it is desirable to predict pKa values prior to synthesizing a compound, and enough is now known about the salient features that influence a molecule's acidity to make these predictions. Computational Approaches for the Prediction of pKa Values describes the insights that have been gained on the intrinsic and extrinsic features that influence a molecule's acidity and discusses the computational methods developed to estimate acidity from a compound's molecular structure. The authors examine the strengths and weaknesses of the theoretical techniques and show how they have been used to obtain information about the acidities of different classes of chemical compounds. The book presents theoretical methods for both general and more specific applications, covering methods for various acids in aqueous solutions-including oxyacids and related compounds, nitrogen acids, inorganic acids, and excited-state acids-as well as acids in nonaqueous solvents. It also considers temperature effects, isotope effects, and other important factors that influence pKa. This book provides a resource for predicting pKa values and understanding the bases for these determinations, which can be helpful in designing better chemicals for future uses.
(source: Nielsen Book Data)
Book
1 online resource (xvi, 154 pages) : illustrations (some color).
Book
1 online resource (xiii, 354 pages) : illustrations (some color).
Book
1 online resource (viii, 366 pages) : illustrations (some color).
Book
1 online resource (xii, 253 pages) : illustrations (some color)
Book
1 online resource (xxi, 363 pages) : illustrations (some color).
  • Biomolecules at surfaces.- Smart polymer surfaces and films.- Nanostructured surfaces and organic/inorganic hybrids.- Thin films of organic semiconductors for OPV, OLEDs and OTFT.- Developments in ellipsometric real-time/in-situ monitoring techniques.- Infrared brillant light sources for micro-ellipsometric studies of organic films.- Collection of optical constants of organic layers.
  • (source: Nielsen Book Data)
Ellipsometry is the method of choice to determine the properties of surfaces and thin films. It provides comprehensive and sensitive characterization in contactless and non-invasive measurements. This book gives a state-of-the-art survey of ellipsometric investigations of organic films and surfaces, from laboratory to synchrotron applications, with a special focus on in-situ use in processing environments and at solid-liquid interfaces. In conjunction with the development of functional organic, meta- and hybrid materials for new optical, electronic, sensing and biotechnological devices and fabrication advances, the ellipsometric analysis of their optical and material properties has progressed rapidly in the recent years.
(source: Nielsen Book Data)
  • Biomolecules at surfaces.- Smart polymer surfaces and films.- Nanostructured surfaces and organic/inorganic hybrids.- Thin films of organic semiconductors for OPV, OLEDs and OTFT.- Developments in ellipsometric real-time/in-situ monitoring techniques.- Infrared brillant light sources for micro-ellipsometric studies of organic films.- Collection of optical constants of organic layers.
  • (source: Nielsen Book Data)
Ellipsometry is the method of choice to determine the properties of surfaces and thin films. It provides comprehensive and sensitive characterization in contactless and non-invasive measurements. This book gives a state-of-the-art survey of ellipsometric investigations of organic films and surfaces, from laboratory to synchrotron applications, with a special focus on in-situ use in processing environments and at solid-liquid interfaces. In conjunction with the development of functional organic, meta- and hybrid materials for new optical, electronic, sensing and biotechnological devices and fabrication advances, the ellipsometric analysis of their optical and material properties has progressed rapidly in the recent years.
(source: Nielsen Book Data)
Book
1 online resource : text file, PDF
  • Introduction The Theoretical Fundamentals of Macromolecules Fractal Analysis Fractal Physics of Polymer Solutions Fractal Variant of the Mark-Kuhn-Houwink Equation The Intercommunication of Macromolecular Coil in Solution Structure and Characteristics The Temperature Dependence of Fractal Dimension of Macromolecular Coils in Diluted Solutions The Physical Significance and Evaluation Methods of Structural Parameters of Low-Molecular Solvents in Diluted Polymer Solutions The Thermodynamics of Polymers Dissolution The Intercommunication of Structures in Diluted Solution and Polymers Condensed State The Influence of Macromolecular Coil Structure on the Processes of Polymers Synthesis in Solution The Intercommunication of Macromolecule Branching and Macromolecular Coil Structure in Diluted Solutions The Fractal Analysis of Flocculating Ability of Poly(Dimethyl Diallyl Ammonium Chloride) The Mechanisms of Films Formation from Polymer Solutions The Theoretical Description of Polymers Molecular Weight Distribution The Analysis of a Solution of Polymers with Complex Molecular Architecture The Fractal Analysis of Polymer Melts Fractal Characterization of Polymer Melts The Viscosity of Polymer Nanocomposites Melt The Structural Model of Polymers Synthesis Reactions in Melt Index.
  • (source: Nielsen Book Data)
This book provides an important structural analysis of polymer solutions and melts, using fractal analysis. The book covers the theoretical fundamentals of macromolecules fractal analysis. It then goes on to discuss the fractal physics of polymer solutions and the fractal physics of melts. The intended audience of the book includes specialists in chemistry and physics of polymer synthesis and those in the field of polymers and polymer composites processing.
(source: Nielsen Book Data)
  • Introduction The Theoretical Fundamentals of Macromolecules Fractal Analysis Fractal Physics of Polymer Solutions Fractal Variant of the Mark-Kuhn-Houwink Equation The Intercommunication of Macromolecular Coil in Solution Structure and Characteristics The Temperature Dependence of Fractal Dimension of Macromolecular Coils in Diluted Solutions The Physical Significance and Evaluation Methods of Structural Parameters of Low-Molecular Solvents in Diluted Polymer Solutions The Thermodynamics of Polymers Dissolution The Intercommunication of Structures in Diluted Solution and Polymers Condensed State The Influence of Macromolecular Coil Structure on the Processes of Polymers Synthesis in Solution The Intercommunication of Macromolecule Branching and Macromolecular Coil Structure in Diluted Solutions The Fractal Analysis of Flocculating Ability of Poly(Dimethyl Diallyl Ammonium Chloride) The Mechanisms of Films Formation from Polymer Solutions The Theoretical Description of Polymers Molecular Weight Distribution The Analysis of a Solution of Polymers with Complex Molecular Architecture The Fractal Analysis of Polymer Melts Fractal Characterization of Polymer Melts The Viscosity of Polymer Nanocomposites Melt The Structural Model of Polymers Synthesis Reactions in Melt Index.
  • (source: Nielsen Book Data)
This book provides an important structural analysis of polymer solutions and melts, using fractal analysis. The book covers the theoretical fundamentals of macromolecules fractal analysis. It then goes on to discuss the fractal physics of polymer solutions and the fractal physics of melts. The intended audience of the book includes specialists in chemistry and physics of polymer synthesis and those in the field of polymers and polymer composites processing.
(source: Nielsen Book Data)
Book
1 online resource (xxi, 161 pages) : illustrations (some color).
Book
1 online resource (xii, 139 pages) : illustrations (some color).
  • An overview and practical guide to building Markov state models
  • Markov model theory
  • Estimation and Validation of Markov models
  • Uncertainty estimation
  • Analysis of Markov models
  • Transition Path Theory
  • Understanding Protein Folding using Markov state models
  • Understanding Molecular Recognition by Kinetic Network Models Constructed from Molecular Dynamics Simulations
  • Markov State and Diffusive Stochastic Models in Electron Spin Resonance
  • Software for building Markov state models.
The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems. The Markov state model (MSM) approach aims to address two key challenges of molecular simulation: 1) How to reach long timescales using short simulations of detailed molecular models 2) How to systematically gain insight from the resulting sea of data MSMs do this by providing a compact representation of the vast conformational space available to biomolecules by decomposing it into states sets of rapidly interconverting conformations and the rates of transitioning between states.This kinetic definition allows one to easily vary the temporal and spatial resolution of an MSM from high-resolution models capable of quantitative agreement with (or prediction of) experiment to low-resolution models that facilitate understanding. Additionally, MSMs facilitate the calculation of quantities that are difficult to obtain from more direct MD analyses, such as the ensemble of transition pathways. This book introduces the mathematical foundations of Markov models, how they can be used to analyze simulations and drive efficient simulations, and some of the insights these models have yielded in a variety of applications of molecular simulation.
  • An overview and practical guide to building Markov state models
  • Markov model theory
  • Estimation and Validation of Markov models
  • Uncertainty estimation
  • Analysis of Markov models
  • Transition Path Theory
  • Understanding Protein Folding using Markov state models
  • Understanding Molecular Recognition by Kinetic Network Models Constructed from Molecular Dynamics Simulations
  • Markov State and Diffusive Stochastic Models in Electron Spin Resonance
  • Software for building Markov state models.
The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems. The Markov state model (MSM) approach aims to address two key challenges of molecular simulation: 1) How to reach long timescales using short simulations of detailed molecular models 2) How to systematically gain insight from the resulting sea of data MSMs do this by providing a compact representation of the vast conformational space available to biomolecules by decomposing it into states sets of rapidly interconverting conformations and the rates of transitioning between states.This kinetic definition allows one to easily vary the temporal and spatial resolution of an MSM from high-resolution models capable of quantitative agreement with (or prediction of) experiment to low-resolution models that facilitate understanding. Additionally, MSMs facilitate the calculation of quantities that are difficult to obtain from more direct MD analyses, such as the ensemble of transition pathways. This book introduces the mathematical foundations of Markov models, how they can be used to analyze simulations and drive efficient simulations, and some of the insights these models have yielded in a variety of applications of molecular simulation.
Book
1 online resource (xiii, 182 pages) : illustrations (some color)
Book
1 online resource (xxii, 565 pages) : illustrations (some color).
  • Part I Fundamentals of LIBS.- Physical processes in optical emission spectroscopy.- A review of LIBS instrumental techniques.- Effect of atmospheric conditions on LIBS spectra.- Temporal evolution of the LIBS signals.- The LIBS double pulse technique.- Part II Applications of LIBS.- Analysis of solid materials by means of LIBS.- Analysis of liquids/aerosol by means of LIBS.- Detection of contaminants in soil by means of LIBS.- Forensic applications by means of LIBS.- Biological applications of LIBS.- LIBS analysis of coal.- Detection of explosives in traces.- Cultural heritage applications of LIBS.- Space applications of LIBS.- Identification of polymers by means of LIBS.
  • (source: Nielsen Book Data)
This book deals with the Laser-Induced Breakdown Spectroscopy (LIBS) a widely used atomic emission spectroscopy technique for elemental analysis of materials. It is based on the use of a high-power, short pulse laser excitation. The book is divided into two main sections: the first one concerning theoretical aspects of the technique, the second one describing the state of the art in applications of the technique in different scientific/technological areas. Numerous examples of state of the art applications provide the readers an almost complete scenario of the LIBS technique. The LIBS theoretical aspects are reviewed. The book helps the readers who are less familiar with the technique to understand the basic principles. Numerous examples of state of the art applications give an almost complete scenario of the LIBS technique potentiality. These examples of applications may have a strong impact on future industrial utilization. The authors made important contributions to the development of this field.
(source: Nielsen Book Data)
  • Part I Fundamentals of LIBS.- Physical processes in optical emission spectroscopy.- A review of LIBS instrumental techniques.- Effect of atmospheric conditions on LIBS spectra.- Temporal evolution of the LIBS signals.- The LIBS double pulse technique.- Part II Applications of LIBS.- Analysis of solid materials by means of LIBS.- Analysis of liquids/aerosol by means of LIBS.- Detection of contaminants in soil by means of LIBS.- Forensic applications by means of LIBS.- Biological applications of LIBS.- LIBS analysis of coal.- Detection of explosives in traces.- Cultural heritage applications of LIBS.- Space applications of LIBS.- Identification of polymers by means of LIBS.
  • (source: Nielsen Book Data)
This book deals with the Laser-Induced Breakdown Spectroscopy (LIBS) a widely used atomic emission spectroscopy technique for elemental analysis of materials. It is based on the use of a high-power, short pulse laser excitation. The book is divided into two main sections: the first one concerning theoretical aspects of the technique, the second one describing the state of the art in applications of the technique in different scientific/technological areas. Numerous examples of state of the art applications provide the readers an almost complete scenario of the LIBS technique. The LIBS theoretical aspects are reviewed. The book helps the readers who are less familiar with the technique to understand the basic principles. Numerous examples of state of the art applications give an almost complete scenario of the LIBS technique potentiality. These examples of applications may have a strong impact on future industrial utilization. The authors made important contributions to the development of this field.
(source: Nielsen Book Data)

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