Search results
426 results
- Book
- 1 online resource (xiii, 283 pages) : illustrations.
- Book
- 1 online resource.
Summary
"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).
Summary
(source: Nielsen Book Data)
(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)
(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)
(source: Nielsen Book Data)
5. Basic concepts in computational physics [2014]
- Book
- 1 online resource (xvii, 377 pages) : illustrations
Summary
- 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.
- 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.
- Book
- 1 online resource : text file, PDF
Summary
(source: Nielsen Book Data)
(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)
(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)
(source: Nielsen Book Data)
- Book
- xviii, 335 pages : illustrations ; 24 cm
Summary
(source: Nielsen Book Data)
(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)
(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)
(source: Nielsen Book Data)
At the library
Chemistry & ChemEng Library (Swain)
Chemistry & ChemEng Library (Swain) | Status |
---|---|
Stacks | |
QD453.3 .C63 2014 | Unknown |
- Book
- 1 online resource : text file, PDF
Summary
(source: Nielsen Book Data)
(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)
(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)
(source: Nielsen Book Data)
- Book
- 1 online resource : illustrations
Summary
- 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.
- 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.
- Book
- 1 online resource (xvi, 154 pages) : illustrations (some color).
Summary
- 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.
- 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.
11. Dynamics in geometrical confinement [2014]
- Book
- 1 online resource (viii, 366 pages) : illustrations (some color).
Summary
- 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.
- 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.
- Book
- 1 online resource (xii, 253 pages) : illustrations (some color)
Summary
- 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.
- 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.
- Book
- 1 online resource (xii, 121 pages) : illustrations (some color).
Summary
- 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.
- 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.
- Book
- 1 online resource : text file, PDF
Summary
(source: Nielsen Book Data)
(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)
(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)
(source: Nielsen Book Data)
15. An introduction to Markov State Models and their application to long timescale molecular simulation [2014]
- Book
- 1 online resource (xii, 139 pages) : illustrations (some color).
Summary
- 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.
- 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.
16. The lithium air battery : fundamentals [2014]
- Book
- 1 online resource.
Summary
- 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.
- 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.
- Book
- 1 online resource (v, 131 pages) : illustrations (some color).
Summary
(source: Nielsen Book Data)
(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)
(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)
(source: Nielsen Book Data)
- Book
- 1 online resource (xiii, 174 pages) : illustrations (some color).
Summary
- 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.
- 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.
19. A new-generation density functional : towards chemical accuracy for chemistry of main group elements [2014]
- Book
- 1 online resource (ix, 110 pages) : illustrations (some color).
Summary
- An overview of modern density functional theory (DFT)
- A new generation of doubly hybrid density functionals (DHDFs)
- Benchmarking the performance of DHDFs for the main group chemistry
- XYG3 results for some selected applications
- Concluding remarks.
- An overview of modern density functional theory (DFT)
- A new generation of doubly hybrid density functionals (DHDFs)
- Benchmarking the performance of DHDFs for the main group chemistry
- XYG3 results for some selected applications
- Concluding remarks.
- Book
- 1 online resource (xi, 158 pages) : illustrations (some color).
Summary
(source: Nielsen Book Data)
(source: Nielsen Book Data)
- Introduction and Overview.- The Geometry of Hamiltonian Mechanics.- Dynamical Systems.- Quantum and Semiclassical Molecular Dynamics.- Numerical Methods .- Applications.- Epilogue.- Appendix.
- (source: Nielsen Book Data)
(source: Nielsen Book Data)
- Introduction and Overview.- The Geometry of Hamiltonian Mechanics.- Dynamical Systems.- Quantum and Semiclassical Molecular Dynamics.- Numerical Methods .- Applications.- Epilogue.- Appendix.
- (source: Nielsen Book Data)
(source: Nielsen Book Data)
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