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Book
1 online resource (439 pages) : illustrations.
Book
1 online resource (xiii, 283 pages) : illustrations.
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 (vi, 230 pages) : illustrations (some color).
  • Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces.- First-principles study of structure and stability in Si-C-O-based materials.- A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein.- Preface to the ESPA-2012 special issue.- Br2 dissociation in water clusters: the catalytic role of water.- Low-energy nanoscale clusters of (TiC) n n = 6, 12: a structural and energetic comparison with MgO.- Alkyl mercury compounds: an assessment of DFT methods.- Simulating the optical properties of CdSe clusters using the RT-TDDFT approach.- Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with "mu-SCN" bridging ligands.- Exohedral interaction in cationic lithium metallofullerenes.- Isodesmic reaction for pK a calculations of common organic molecules.- Organometallic copper I, II or III species in an intramolecular dechlorination reaction.- A theoretical investigation of the CO2-philicity of amides and carbamides.- Electronic structure studies of diradicals derived from Closo-Carboranes.- Manipulating the singlet-triplet transition in ion strings by nonresonant dynamic Stark effect.- Cooperativity of hydrogen and halogen bond interactions.- MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers.- The one-electron picture in the Piris natural orbital functional 5 (PNOF5).- Theoretical study of the benzoquinone-tetrathiafulvalene-benzoquinone triad in neutral and oxidized/reduced states.- Structures and energetics of organosilanes in the gaseous phase: a computational study.- Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM study.- A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexes.- Numerical investigation of the elastic scattering of hydrogen (isotopes) and helium at graphite (0001) surfaces at beam energies of 1 to 4 eV using a split-step Fourier method.- Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2.- On the transferability of fractional contributions to the hydration free energy of amino acids.
  • (source: Nielsen Book Data)
This volume collects research findings presented at the 8th Edition of the Electronic Structure: Principles and Applications (ESPA-2012) International Conference, held in Barcelona, Spain on June 26-29, 2012. The contributions cover research work on methods and fundamentals of theoretical chemistry, chemical reactivity, bimolecular modeling, and materials science. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.
(source: Nielsen Book Data)
  • Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces.- First-principles study of structure and stability in Si-C-O-based materials.- A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein.- Preface to the ESPA-2012 special issue.- Br2 dissociation in water clusters: the catalytic role of water.- Low-energy nanoscale clusters of (TiC) n n = 6, 12: a structural and energetic comparison with MgO.- Alkyl mercury compounds: an assessment of DFT methods.- Simulating the optical properties of CdSe clusters using the RT-TDDFT approach.- Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with "mu-SCN" bridging ligands.- Exohedral interaction in cationic lithium metallofullerenes.- Isodesmic reaction for pK a calculations of common organic molecules.- Organometallic copper I, II or III species in an intramolecular dechlorination reaction.- A theoretical investigation of the CO2-philicity of amides and carbamides.- Electronic structure studies of diradicals derived from Closo-Carboranes.- Manipulating the singlet-triplet transition in ion strings by nonresonant dynamic Stark effect.- Cooperativity of hydrogen and halogen bond interactions.- MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers.- The one-electron picture in the Piris natural orbital functional 5 (PNOF5).- Theoretical study of the benzoquinone-tetrathiafulvalene-benzoquinone triad in neutral and oxidized/reduced states.- Structures and energetics of organosilanes in the gaseous phase: a computational study.- Isotope effects on the dynamics properties and reaction mechanism in the Cl(2P) + NH3 reaction: a QCT and QM study.- A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexes.- Numerical investigation of the elastic scattering of hydrogen (isotopes) and helium at graphite (0001) surfaces at beam energies of 1 to 4 eV using a split-step Fourier method.- Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2.- On the transferability of fractional contributions to the hydration free energy of amino acids.
  • (source: Nielsen Book Data)
This volume collects research findings presented at the 8th Edition of the Electronic Structure: Principles and Applications (ESPA-2012) International Conference, held in Barcelona, Spain on June 26-29, 2012. The contributions cover research work on methods and fundamentals of theoretical chemistry, chemical reactivity, bimolecular modeling, and materials science. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.
(source: Nielsen Book Data)
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 : illustrations
  • From the Contents: Discovery of Intramolecular-Coordination Bonds in Cyclometalation Reactions with Main Group Metal Compounds
  • Verification of the Formation of Intramolecular-Coordination Bonds in Cyclometalation Reactions with Transition Metal Compounds
  • Organometallic Intramolecular-Coordination Compounds
  • Characteristics of Cyclometalation Reactions for Organometallic Intramolecular-Coordination Five-Membered Ring Compounds
  • Reasons That Organometallic Intramolecular-Coordination Five-Membered Ring Compounds Are Very Easily Synthesized Through Cyclometalation Reactions
  • Applications.
This book provides a review of cyclometalation reactions and organometallic intramolecular-coordination five-membered ring products, the most active type of reactions in synthetic organic reactions and their products. Included is the discovery of intramolecular-coordination bonds in cyclometalation reactions and the characteristics of those reactions, as well as the reasons that their five-membered ring compounds are very easily synthesized through such reactions. In addition, the applications of cyclometalation reactions and five-membered ring products, synthetic applications, catalysts, and other products are described. These topics are of special interest for industrial researchers.
  • From the Contents: Discovery of Intramolecular-Coordination Bonds in Cyclometalation Reactions with Main Group Metal Compounds
  • Verification of the Formation of Intramolecular-Coordination Bonds in Cyclometalation Reactions with Transition Metal Compounds
  • Organometallic Intramolecular-Coordination Compounds
  • Characteristics of Cyclometalation Reactions for Organometallic Intramolecular-Coordination Five-Membered Ring Compounds
  • Reasons That Organometallic Intramolecular-Coordination Five-Membered Ring Compounds Are Very Easily Synthesized Through Cyclometalation Reactions
  • Applications.
This book provides a review of cyclometalation reactions and organometallic intramolecular-coordination five-membered ring products, the most active type of reactions in synthetic organic reactions and their products. Included is the discovery of intramolecular-coordination bonds in cyclometalation reactions and the characteristics of those reactions, as well as the reasons that their five-membered ring compounds are very easily synthesized through such reactions. In addition, the applications of cyclometalation reactions and five-membered ring products, synthetic applications, catalysts, and other products are described. These topics are of special interest for industrial researchers.
Book
1 online resource (xvi, 154 pages) : illustrations (some color).
  • Introduction
  • Materials and characterization techniques
  • Phase diagram of Laponite dispersions
  • Anisotropic ordering in nanoclay dispersions induced by water-air Interface
  • Phase diagram of aging Montmorillonite dispersions
  • Sol state and gelation kinetics in mixed nanoclay dispersions
  • Aging dynamics in mixed nanoclay dispersions
  • Thermal ordering in mixed nanoclay dispersions
  • Aggregation and scaling behavior of nanoclays in alcohol solutions
  • Summary.
This thesis explores the dispersion stability, microstructure and phase transitions involved in the nanoclay system.It describes the recently discovered formation of colloidal gels via two routes: the first is through phase separation and second is by equilibrium gelation and includes the first reported experimental observation of a system with high aspect ratio nanodiscs. The phase behavior of anisotropic nanodiscs of different aspect ratio in their individual and mixed states in aqueous and hydrophobic mediais investigated. Distinct phase separation, equilibrium fluid and equilibrium gel phasesare observed in nanoclay dispersions with extensive aging.The work thenexplores solution behavior, gelation kinetics, aging dynamics and temperature-induced ordering in the individual and mixed states of these discotic colloids. Anisotropic ordering dynamics induced by a water-air interface, waiting time and temperature in these dispersions were studied in great detail along with aggregation behavior of nanoplatelets in hydrophobic environment of alcohol solutions.
  • Introduction
  • Materials and characterization techniques
  • Phase diagram of Laponite dispersions
  • Anisotropic ordering in nanoclay dispersions induced by water-air Interface
  • Phase diagram of aging Montmorillonite dispersions
  • Sol state and gelation kinetics in mixed nanoclay dispersions
  • Aging dynamics in mixed nanoclay dispersions
  • Thermal ordering in mixed nanoclay dispersions
  • Aggregation and scaling behavior of nanoclays in alcohol solutions
  • Summary.
This thesis explores the dispersion stability, microstructure and phase transitions involved in the nanoclay system.It describes the recently discovered formation of colloidal gels via two routes: the first is through phase separation and second is by equilibrium gelation and includes the first reported experimental observation of a system with high aspect ratio nanodiscs. The phase behavior of anisotropic nanodiscs of different aspect ratio in their individual and mixed states in aqueous and hydrophobic mediais investigated. Distinct phase separation, equilibrium fluid and equilibrium gel phasesare observed in nanoclay dispersions with extensive aging.The work thenexplores solution behavior, gelation kinetics, aging dynamics and temperature-induced ordering in the individual and mixed states of these discotic colloids. Anisotropic ordering dynamics induced by a water-air interface, waiting time and temperature in these dispersions were studied in great detail along with aggregation behavior of nanoplatelets in hydrophobic environment of alcohol solutions.
Book
1 online resource (viii, 366 pages) : illustrations (some color).
  • Dielectric Relaxation of a Polybutadiene Melt at a Crystalline Graphite Surface: Atomistic Molecular Dynamics Simulations.-Glass Transition of Ultra-Thin Polymeric Films
  • A Combination of Relaxation Spectroscopy with Surface Analytic
  • Molecular Dynamics of Condensed (Semi)-Isolated Polymer Chains.-Molecular Dynamics of cis-1,4 -Polyisoprene in 1
  • and 2
  • Dimensional Confinement
  • Rotational Diffusion of Guest Molecules Confined in Uni-Directional Nanopores.-Rotational and Translational Diffusion of Ionic Liquids in Silica-Nanopores
  • Polymer Nanofluidics by Broadband Dielectric Spectroscopy
  • Heterogeneous Dynamics of Multi-Layered Thin Polymer Films
  • Molecular Mobility and Phase Transformations of several low Molecular Weight Glass Formers Confined to Nanoporous Silica Matrices
  • Deviations from Bulk Glass Transition Dynamics of small Molecule Glass Formers: Some Scenarios in Relation to the Dimensionality of the Confining Geometry
  • Anomalous Decoupling of Translational and Rotation Motion under 1D Confinement, Evidences from Crystallization and Diffusion Experiments
  • Dynamic Calorimetric Glass Transition in Thin Polymer Films
  • Equilibrium and Out-of-Equilibrium Dynamics in Confined Polymers by Dielectric Spectroscopy and Calorimetric Techniques.
This book describes the dynamics of low molecular weight and polymeric molecules when they are constrained under conditions of geometrical confinement. It covers geometrical confinement in different dimensionalities: (i) in nanometer thin layers or selfsupporting films (1-dimensional confinement) (ii) in pores or tubes with nanometric diameters (2-dimensional confinement) (iii) as micelles embedded in matrices (3-dimensional) or as nanodroplets. The dynamics under such conditions have been a much discussed and central topic in the focus of intense worldwide research activities within the last two decades. The present book discusses how the resulting molecular mobility is influenced by the subtle counterbalance between surface effects (typically slowing down molecular dynamics through attractive guest/host interactions) and confinement effects (typically increasing the mobility). It also explains how these influences can be modified and tuned, e.g. through appropriate surface coatings, film thicknesses or pore diameters. "Dynamics in Confinement" sums up the present state-of-the-art and introduces to the analytical methods of choice for the study of dynamics in nanometer-scale confinement.
  • Dielectric Relaxation of a Polybutadiene Melt at a Crystalline Graphite Surface: Atomistic Molecular Dynamics Simulations.-Glass Transition of Ultra-Thin Polymeric Films
  • A Combination of Relaxation Spectroscopy with Surface Analytic
  • Molecular Dynamics of Condensed (Semi)-Isolated Polymer Chains.-Molecular Dynamics of cis-1,4 -Polyisoprene in 1
  • and 2
  • Dimensional Confinement
  • Rotational Diffusion of Guest Molecules Confined in Uni-Directional Nanopores.-Rotational and Translational Diffusion of Ionic Liquids in Silica-Nanopores
  • Polymer Nanofluidics by Broadband Dielectric Spectroscopy
  • Heterogeneous Dynamics of Multi-Layered Thin Polymer Films
  • Molecular Mobility and Phase Transformations of several low Molecular Weight Glass Formers Confined to Nanoporous Silica Matrices
  • Deviations from Bulk Glass Transition Dynamics of small Molecule Glass Formers: Some Scenarios in Relation to the Dimensionality of the Confining Geometry
  • Anomalous Decoupling of Translational and Rotation Motion under 1D Confinement, Evidences from Crystallization and Diffusion Experiments
  • Dynamic Calorimetric Glass Transition in Thin Polymer Films
  • Equilibrium and Out-of-Equilibrium Dynamics in Confined Polymers by Dielectric Spectroscopy and Calorimetric Techniques.
This book describes the dynamics of low molecular weight and polymeric molecules when they are constrained under conditions of geometrical confinement. It covers geometrical confinement in different dimensionalities: (i) in nanometer thin layers or selfsupporting films (1-dimensional confinement) (ii) in pores or tubes with nanometric diameters (2-dimensional confinement) (iii) as micelles embedded in matrices (3-dimensional) or as nanodroplets. The dynamics under such conditions have been a much discussed and central topic in the focus of intense worldwide research activities within the last two decades. The present book discusses how the resulting molecular mobility is influenced by the subtle counterbalance between surface effects (typically slowing down molecular dynamics through attractive guest/host interactions) and confinement effects (typically increasing the mobility). It also explains how these influences can be modified and tuned, e.g. through appropriate surface coatings, film thicknesses or pore diameters. "Dynamics in Confinement" sums up the present state-of-the-art and introduces to the analytical methods of choice for the study of dynamics in nanometer-scale confinement.
Book
1 online resource (xii, 253 pages) : illustrations (some color)
  • Effects in the Hydrogen Atom Confined by Dihedral Angles
  • Symmetry reduction and energy levels splitting of the one-electron atom in an impenetrable cavity
  • The Confined Hydrogen Atom Revisited
  • Quantum Confinement studies on two electron systems
  • Study of Confined Quantum Systems using Variational Methods: A Review
  • Photoionization and resonances in confined atoms
  • Spatial and shell confinement of one electron atomic and molecular systems: structure and electric dipole polarizability
  • Study of Quantum Confinement of H+2 ion with Monte Carlo Approach. Respective Role of the Electron and Nuclei Confinement
  • Variational study of one and two-electron diatomic molecules confined by hard and soft prolate spheroidal cavities
  • DFT chemical predictors for confined atoms.
The present volume is a collection of review articles highlighting the fundamental advances made in the area of spatially confined simple atoms and molecules with focus on their electronic structure. The contributed chapters are conjoined together to provide a standard reference book in this rapidly growing area of interdisciplinary research spanning chemistry, physics, computational quantum chemistry and material science.
  • Effects in the Hydrogen Atom Confined by Dihedral Angles
  • Symmetry reduction and energy levels splitting of the one-electron atom in an impenetrable cavity
  • The Confined Hydrogen Atom Revisited
  • Quantum Confinement studies on two electron systems
  • Study of Confined Quantum Systems using Variational Methods: A Review
  • Photoionization and resonances in confined atoms
  • Spatial and shell confinement of one electron atomic and molecular systems: structure and electric dipole polarizability
  • Study of Quantum Confinement of H+2 ion with Monte Carlo Approach. Respective Role of the Electron and Nuclei Confinement
  • Variational study of one and two-electron diatomic molecules confined by hard and soft prolate spheroidal cavities
  • DFT chemical predictors for confined atoms.
The present volume is a collection of review articles highlighting the fundamental advances made in the area of spatially confined simple atoms and molecules with focus on their electronic structure. The contributed chapters are conjoined together to provide a standard reference book in this rapidly growing area of interdisciplinary research spanning chemistry, physics, computational quantum chemistry and material science.
Book
1 online resource (xii, 121 pages) : illustrations (some color).
  • Introduction
  • Electronic Structures of Symmetric Diradical Systems
  • Electronic Structures of Asymmetric Diradical Systems
  • Diradical Character View of (Non)linear Optical Properties
  • Diradical Character View of Singlet Fission
  • Summary.
This brief investigates the diradical character, which is one of the ground-state chemical indices for "bond weakness" or "electron correlation" and which allows researchers to explore the origins of the electron-correlation-driven physico-chemical phenomena concerned with electronic, optical and magnetic properties as well as to control them in the broad fields of physics and chemistry. It then provides the theoretical fundamentals of ground and excited electronic structures of symmetric and asymmetric open-shell molecular systems by using model molecular systems. Moreover, it presents the theoretical design guidelines for a new class of open-shell singlet molecular systems for nonlinear optics (NLO) and singlet fission.
  • Introduction
  • Electronic Structures of Symmetric Diradical Systems
  • Electronic Structures of Asymmetric Diradical Systems
  • Diradical Character View of (Non)linear Optical Properties
  • Diradical Character View of Singlet Fission
  • Summary.
This brief investigates the diradical character, which is one of the ground-state chemical indices for "bond weakness" or "electron correlation" and which allows researchers to explore the origins of the electron-correlation-driven physico-chemical phenomena concerned with electronic, optical and magnetic properties as well as to control them in the broad fields of physics and chemistry. It then provides the theoretical fundamentals of ground and excited electronic structures of symmetric and asymmetric open-shell molecular systems by using model molecular systems. Moreover, it presents the theoretical design guidelines for a new class of open-shell singlet molecular systems for nonlinear optics (NLO) and singlet fission.
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 (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.
  • Introduction
  • Non-aqueous Electrolytes
  • Cathode Electrochemistry in Non-aqueous Li-air Batteries
  • The Kinetics and Product Characteristics of Oxygen Reduction and Evolution in Li-O2 Batteries.-Atomistic and First Principles -Computational Studies of Li-O2 Batteries
  • Lithium-air Batteries Based on Protected Lithium Electrodes
  • Air Electrodes for Aqueous Li-air Batteries
  • Solid Electrolytes for Aqueous Lithium-air Batteries
  • A Solid State, Rechargeable Lithium-Oxygen Battery
  • Primary Lithium-Air Batteries
  • Overview of Li-O2 Battery Systems, with a Focus on Oxygen Handling Requirements and Technologies.
Lithium/air rechargeable batteries are the best candidates for a power source for electric vehicles, because of their high specific energy density. In this book, the history, scientific background, status and prospects of the lithium/air system are introduced by specialists in the field. This bookcontains the basics, current status, and prospects for this new technology. This book is ideal for those interested in electrochemistry, energy storage, and materials science.
  • Introduction
  • Non-aqueous Electrolytes
  • Cathode Electrochemistry in Non-aqueous Li-air Batteries
  • The Kinetics and Product Characteristics of Oxygen Reduction and Evolution in Li-O2 Batteries.-Atomistic and First Principles -Computational Studies of Li-O2 Batteries
  • Lithium-air Batteries Based on Protected Lithium Electrodes
  • Air Electrodes for Aqueous Li-air Batteries
  • Solid Electrolytes for Aqueous Lithium-air Batteries
  • A Solid State, Rechargeable Lithium-Oxygen Battery
  • Primary Lithium-Air Batteries
  • Overview of Li-O2 Battery Systems, with a Focus on Oxygen Handling Requirements and Technologies.
Lithium/air rechargeable batteries are the best candidates for a power source for electric vehicles, because of their high specific energy density. In this book, the history, scientific background, status and prospects of the lithium/air system are introduced by specialists in the field. This bookcontains the basics, current status, and prospects for this new technology. This book is ideal for those interested in electrochemistry, energy storage, and materials science.
Book
1 online resource (v, 131 pages) : illustrations (some color).
  • Preface.- Role of step sites on water dissociation on stoichiometric ceria surfaces.- Theoretical simulations of the vibrational predissociation spectra of H 5 + and D 5 + clusters.- A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water.- CompASM: an Amber-VMD alanine scanning mutagenesis plug-in.- Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran.- Proton exchange reactions of C2-C4 alkanes sorbed in ZSM-5 zeolite.- Methods of continuous translation of the origin of the current density revisited.- Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and beta-scission of the propyl radical.- Some recent developments in photoelectrochemical water splitting using nanostructured TiO2: a short review.- Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach.- Effects of mutations on the absorption spectra of copper proteins: a QM/MM study.
  • (source: Nielsen Book Data)
In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.
(source: Nielsen Book Data)
  • Preface.- Role of step sites on water dissociation on stoichiometric ceria surfaces.- Theoretical simulations of the vibrational predissociation spectra of H 5 + and D 5 + clusters.- A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water.- CompASM: an Amber-VMD alanine scanning mutagenesis plug-in.- Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran.- Proton exchange reactions of C2-C4 alkanes sorbed in ZSM-5 zeolite.- Methods of continuous translation of the origin of the current density revisited.- Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and beta-scission of the propyl radical.- Some recent developments in photoelectrochemical water splitting using nanostructured TiO2: a short review.- Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach.- Effects of mutations on the absorption spectra of copper proteins: a QM/MM study.
  • (source: Nielsen Book Data)
In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.
(source: Nielsen Book Data)
Book
1 online resource (xiii, 174 pages) : illustrations (some color).
  • Introduction and Background Information
  • Experimental
  • Theory
  • Fast Dissociations of Halogenated Methanes: A Thermochemical Network
  • Photodissociation Dynamics of Four Fluorinated Ethenes: Fast, Slow, Statistical and Non-statistical Reactions
  • Threshold Photoelectron Spectra of Four Fluorinated Ethenes from the Ground Electronic State to Higher Electronic States
  • Conclusions and Further Work.
Jonelle Harvey's thesis outlines two related experimental techniques which are utilised to investigate small halogenated molecules: threshold photoelectron spectroscopy and threshold photoelectron photoion coincidence techniques. All the experiments were conducted at the vacuum ultraviolet beamline of the Swiss Light Source, which is a synchrotron photon source offering easy tunability. In this thesis, three studies are presented which combine experimental and computational ab initio approaches. The first study involves the fast dissociation of halogenated methanes in order to construct a self-consistent thermochemical network. The second study investigates the fragmentations of fluoroethenes from timebombs, which break apart very slowly but explosively, to fast dissociators. The third study uncovers how vital conical interactions underpin both the results of photoelectron spectra and dissociation patterns.The details included in this work are useful for researchers in the same field as well as those readers wishing to obtain a solid introduction into the types of systems encountered in threshold photoelectron photoion coincidence spectroscopy.
  • Introduction and Background Information
  • Experimental
  • Theory
  • Fast Dissociations of Halogenated Methanes: A Thermochemical Network
  • Photodissociation Dynamics of Four Fluorinated Ethenes: Fast, Slow, Statistical and Non-statistical Reactions
  • Threshold Photoelectron Spectra of Four Fluorinated Ethenes from the Ground Electronic State to Higher Electronic States
  • Conclusions and Further Work.
Jonelle Harvey's thesis outlines two related experimental techniques which are utilised to investigate small halogenated molecules: threshold photoelectron spectroscopy and threshold photoelectron photoion coincidence techniques. All the experiments were conducted at the vacuum ultraviolet beamline of the Swiss Light Source, which is a synchrotron photon source offering easy tunability. In this thesis, three studies are presented which combine experimental and computational ab initio approaches. The first study involves the fast dissociation of halogenated methanes in order to construct a self-consistent thermochemical network. The second study investigates the fragmentations of fluoroethenes from timebombs, which break apart very slowly but explosively, to fast dissociators. The third study uncovers how vital conical interactions underpin both the results of photoelectron spectra and dissociation patterns.The details included in this work are useful for researchers in the same field as well as those readers wishing to obtain a solid introduction into the types of systems encountered in threshold photoelectron photoion coincidence spectroscopy.

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