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1.

図書

図書
David S. Sholl, Janice A. Steckel
出版情報: Hoboken, N.J. : Wiley, c2009  xii, 238 p. ; 25 cm
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Preface
What Is Density Functional Theory? / 1:
How to Approach This Book / 1.1:
Examples of DFT in Action / 1.2:
Ammonia Synthesis by Heterogeneous Catalysis / 1.2.1:
Embrittlement of Metals by Trace Impurities / 1.2.2:
Materials Properties for Modeling Planetary Formation / 1.2.3:
The Schrödinger Equation / 1.3:
Density Functional Theory-From Wave Functions to Electron Density / 1.4:
Exchange-Correlation Functional / 1.5:
The Quantum Chemistry Tourist / 1.6:
Localized and Spatially Extended Functions / 1.6.1:
Wave-Function-Based Methods / 1.6.2:
Hartree-Fock Method / 1.6.3:
Beyond Hartree-Fock / 1.6.4:
What Can DFT Not Do? / 1.7:
Density Functional Theory in Other Fields / 1.8:
How to Approach This Book (Revisited) / 1.9:
References
Further Reading
DFT Calculations for Simple Solids / 2:
Periodic Structures, Supercells, and Lattice Parameters / 2.1:
Face-Centered Cubic Materials / 2.2:
Hexagonal Close-Packed Materials / 2.3:
Crystal Structure Prediction / 2.4:
Phase Transformations / 2.5:
Exercises
Appendix Calculation Details
Nuts and Bolts of DFT Calculations / 3:
Reciprocal Space and k Points / 3.1:
Plane Waves and the Brillouin Zone / 3.1.1:
Integrals in k Space / 3.1.2:
Choosing k Points in the Brillouin Zone / 3.1.3:
Metals-Special Cases in k Space / 3.1.4:
Summary of k Space / 3.1.5:
Energy Cutoffs / 3.2:
Pseudopotentials / 3.2.1:
Numerical Optimization / 3.3:
Optimization in One Dimension / 3.3.1:
Optimization in More than One Dimension / 3.3.2:
What Do I Really Need to Know about Optimization? / 3.3.3:
DFT Total Energies-An Iterative Optimization Problem / 3.4:
Geometry Optimization / 3.5:
Internal Degrees of Freedom / 3.5.1:
Geometry Optimization with Constrained Atoms / 3.5.2:
Optimizing Supercell Volume and Shape / 3.5.3:
DFT Calculations for Surfaces of Solids / 4:
Importance of Surfaces / 4.1:
Periodic Boundary Conditions and Slab Models / 4.2:
Choosing k Points for Surface Calculations / 4.3:
Classification of Surfaces by Miller Indices / 4.4:
Surface Relaxation / 4.5:
Calculation of Surface Energies / 4.6:
Symmetric and Asymmetric Slab Models / 4.7:
Surface Reconstruction / 4.8:
Absorbates on Surfaces / 4.9:
Accuracy of Adsorption Energies / 4.9.1:
Effects of Surface Coverage / 4.10:
DFT Calculations of Vibrational Frequencies / 5:
Isolated Molecules / 5.1:
Vibrations of a Collection of Atoms / 5.2:
Molecules on Surfaces / 5.3:
Zero-Point Energies / 5.4:
Phonons and Delocalized Modes / 5.5:
Reference
Calculating Rates of Chemical Processes Using Transition State Theory / 6:
One-Dimensional Example / 6.1:
Multidimensional Transition State Theory / 6.2:
Finding Transition States / 6.3:
Elastic Band Method / 6.3.1:
Nudged Elastic Band Method / 6.3.2:
Initializing NEB Calculations / 6.3.3:
Finding the Right Transition States / 6.4:
Connecting Individual Rates to Overall Dynamics / 6.5:
Quantum Effects and Other Complications / 6.6:
High Temperatures/Low Barriers / 6.6.1:
Quantum Tunneling / 6.6.2:
Equilibrium Phase Diagrams from Ab Initio Thermodynamics / 6.6.3:
Stability of Bulk Metal Oxides / 7.1:
Examples Including Disorder-Configurational Entropy / 7.1.1:
Stability of Metal and Metal Oxide Surfaces / 7.2:
Multiple Chemical Potentials and Coupled Chemical Reactions / 7.3:
Electronic Structure and Magnetic Properties / 8:
Electronic Density of States / 8.1:
Local Density of States and Atomic Charges / 8.2:
Magnetism / 8.3:
Ab Initio Molecular Dynamics / 9:
Classical Molecular Dynamics / 9.1:
Molecular Dynamics with Constant Energy / 9.1.1:
Molecular Dynamics in the Canonical Ensemble / 9.1.2:
Practical Aspects of Classical Molecular Dynamics / 9.1.3:
Applications of Ab Initio Molecular Dynamics / 9.2:
Exploring Structurally Complex Materials: Liquids and Amorphous Phases / 9.3.1:
Exploring Complex Energy Surfaces / 9.3.2:
Accuracy and Methods beyond "Standard" Calculations / 10:
How Accurate Are DFT Calculations? / 10.1:
Choosing a Functional / 10.2:
Examples of Physical Accuracy / 10.3:
Benchmark Calculations for Molecular Systems-Energy and Geometry / 10.3.1:
Benchmark Calculations for Molecular Systems-Vibrational Frequencies / 10.3.2:
Crystal Structures and Cohesive Energies / 10.3.3:
Adsorption Energies and Bond Strengths / 10.3.4:
DFT + X Methods for Improved Treatment of Electron Correlation / 10.4:
Dispersion Interactions and DFT-D / 10.4.1:
Self-Interaction Error, Strongly Correlated Electron Systems, and DFT+U / 10.4.2:
Larger System Sizes with Linear Scaling Methods and Classical Force Fields / 10.5:
Conclusion / 10.6:
Index
Preface
What Is Density Functional Theory? / 1:
How to Approach This Book / 1.1:
2.

図書

図書
Stephen Blundell
出版情報: Oxford ; New York : Oxford University Press, 2009  xiv, 151 p. ; 18 cm
シリーズ名: Very short introductions ; 204
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What is superconductivity? / 1:
The discovery of superconductivity / 2:
Expulsion / 3:
Pairing Up / 4:
Vortices and symmetry breaking / 5:
The Woodstock of physics / 6:
What have superconductors ever done for us? / 7:
Further Reading
What is superconductivity? / 1:
The discovery of superconductivity / 2:
Expulsion / 3:
3.

図書

図書
L. Cotarca, H. Eckert
出版情報: Weinheim : Wiley-VCH, c2004  xii, 656 p. ; 25 cm
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Introduction
Classification of Phosgene Organic Reactions Structural Properties of Phosgene and 'Pseudophosgene' Compounds Thermodynamic of Phosgene Reactions Thermal, Chemical (Nucleophilic) and Catalytic Induced Dissociation Phosgenes vs
Phosgene Substitutes Reactivity Phosgenes vs
Phosgene Substitutes Reactions Specific Synthetic Applications of Phosgene vs
Phosgene Substitutes Sources of Phosgene Synthesis of Phosgene Substitutes Toxicity Safety Aspects and Environmental Impact Monitoring of Phosgene and Phosgene Substitutes
Analytical Methods Outlook and Conclusions`
The Increasing Importance of Sensors in Household Appliances Market
Data Home Laundry Appliance Manufacturers - Drivers of Change: Socioeconomics and Enablers Intelligent Combustion Condition
Monitoring for Intelligent Household Appliances Sensor Examples in Small Appliances Infrared Ear Thermometers Sensorics for Detergency
Thin Film Temperature Sensors for the Intelligent Kitchen Reed Switches as Sensors for Household
Applications Gas Sensors for the Domestic Environment UV Sensors - Problems and Domestic
Applications Displacement Sensors in Washing Machines Low Cost Acceleration Sensors in Automatic Washing Machines
Fuzzy and Neurofuzzy Applications in European Washing Machines Cutting-edge Silicon-based Micromachined
Sensors for Next Generation Household Appliances Future Developments, Roadmapping and Energy Smart Buildings - Combination of Sensors with Bus Systems
Smart Homes - A Meeting with the Future Even Now Appendix
Preface
Contradictions / 1:
Phosgenation Reagents / 2:
Evaluation of Phosgenation Reagents / 3:
Phosgenation Reactions / 4:
Topics on Specific Synthetic Applications of Phosgenation Reactions / 5:
Evaluation of Phosgenation Reactions / 6:
Materials and Resources for Phosgenation Reagents / 7:
Monitoring Phosgene and Phosgene Substitutes: Analytical Methods / 8:
Outlook / 9:
Appendix
Index
Introduction
Classification of Phosgene Organic Reactions Structural Properties of Phosgene and 'Pseudophosgene' Compounds Thermodynamic of Phosgene Reactions Thermal, Chemical (Nucleophilic) and Catalytic Induced Dissociation Phosgenes vs
Phosgene Substitutes Reactivity Phosgenes vs
4.

図書

図書
京都大学英語学術語彙研究グループ, 研究社著
出版情報: 東京 : 研究社, 2009.6  270p ; 19cm
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5.

図書

図書
L.G. Wade, Jr
出版情報: Upper Saddle River, N.J. ; Tokyo : Pearson Prentice Hall, c2010  xxviii, 1262, 7, 1, 12 p., [4] p. of plates ; 27 cm
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6.

図書

図書
Alison M. Smith ... [et al.]
出版情報: New York, NY : Garland Science, c2010  xv, 664 p. ; 28 cm
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7.

図書

図書
Robert K. Murray ... [et al.]
出版情報: New York : McGraw-Hill Medical, c2009  x, 693 p. ; 28 cm
シリーズ名: A Lange medical book
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Biochemistry and Medicine / 1:
Water & PH / 2:
Amino Acids and Peptides / 3:
Proteins: Determination of Primary Structure / 4:
Proteins: Higher Orders of Structure / 5:
Proteins: Myoglobin and Hemoglobin / 6:
Enzymes: Mechanisms of Action / 7:
Enzymes: Kinetics / 8:
Enzymes: Regulation of Activities / 9:
Bioenergetics: The Role of ATP / 10:
Biologic Oxidation / 11:
The Respiratory Chain & Oxidative Phosphorylation / 12:
Carbohydrates of Physiologic Significance / 13:
lipids of Physiologic Significance / 14:
Overview of Metabolism / 15:
The Citric acid Cycle: The Catabolism of Acetyl-CoA / 16:
Glycolysis and Oxidation of Pyruvate / 17:
Metabolism of Glycogen / 18:
Gluconeogenesis and Control of the Blood Glucose / 19:
The Pentose Phosphate Pathway & other Pathways of Hexose Metabolism / 20:
Biosynthesis of Fatty Acids / 21:
Oxidation of Fatty Acids: Ketogenesis / 22:
Metabolism of Unsaturated Fatty Acids & Eicosanoids / 23:
Metabolism of Acyglycerols and Sphingolipids / 24:
Lipid Transport And Storage / 25:
Cholesterol Synthesis, Transport and Excretion / 26:
Integration of Metabolism- the Provision of Metabolic Fuels / 27:
Biosynthesis of Nutritionally Nonessential Amino Acids / 28:
Catabolism of Proteins & of Amino Acid Nitrogen / 29:
Catabolism of the Carbon Skeletons of Amino Acids / 30:
Conversion of Amino Acids / 31:
Porphyrins & Bile Pigments / 32:
Nucleotides / 33:
Metabolism of Purine & Pyrimidine Nucleotides / 34:
Nucleic Acid Structure and Function / 35:
DNA Organization, Replication and Repair / 36:
RNA Synthesis, Processing and Modifications / 37:
Protein Synthesis and Genetic Code / 38:
Regulation of Gene Expression / 39:
Molecular Genetics, Recombinant DNE and Genomic Technology / 40:
Membranes: Structure and Function / 41:
The Diversity of Endocrine System / 42:
Hormone Action and Signal Transduction / 43:
Nutrition, Digestion and Absorption / 44:
Vitamins and Minerals / 45:
Intracellular Traffic and Sorting of Proteins / 46:
Glycoprotein / 47:
The Extracellular Matrix / 48:
Muscle and the Cytoskeleton / 49:
Plasma Proteins and Immunoglobulins / 50:
Homeostasis and Thrombosis / 51:
The Red and White Blood Cells / 52:
Metabolism of Xenobiotics / 53:
The Human Genome Project / 54:
Biochemistry and Medicine / 1:
Water & PH / 2:
Amino Acids and Peptides / 3:
8.

図書

図書
河本健, 大武博著
出版情報: 東京 : 羊土社, 2009.7  301p ; 19cm
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9.

図書

図書
John McMurry ... [et al.]
出版情報: Upper Saddle River, N.J. : Pearson Prentice Hall, c2010  xxiii, 901, 61 p. ; 28 cm
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10.

図書

図書
edited by Jan Sedzik, Paolo Riccio
出版情報: New Jersey : World Scientific, c2009  xi, 352 p. ; 24 cm
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Preface
From Kuru to Nucleation, Aggregation, Polymerization and Crystallization in Biology and Medicine / D. Carleton Gajdusek1:
Gels Mimicking Antibodies in Their Selective Recognition of Proteins and Its Potential Use for Protein Crystallization / Jan Sedzik ; Nasim Ghasemzadeh ; Fred Nyberg ; Stellan Hjertén2:
Bioinformatics of Myelin Membrane Proteins / Gunnar von Heijne3:
Biomolecular Mass Spectrometry: Applications to Proteins and Peptides / Leopold L. Ilag ; Gianluca Maddalo4:
Myelin: A One-Dimensional Biological "Crystal" for X-Ray and Neutron Scattering / Hideyo Inouye ; Daniel A. Kirschner5:
Two-Dimensional Crystallization of Biological Macromolecules / Hans Hebert6:
Crystallization of Proteins: Principles and Methods / Lata Govada7:
The Role of Oil in Protein Crystallization / Naomi E. Chayen8:
Introduction to Crystallization of Fine Chemicals and Pharmaceuticals / Ã…ke C. Rasmuson9:
Myelin Basic Protein, A Saucy Molecule With High Responsiveness to the Environment or Just an Unusual Membrane Protein? / Paolo Riccio10:
The Use of a Magnetic Field and Magnetic Force as a Means to Improve the Quality of Protein Crystals / Mitsuo Ataka11:
Interactive Crystallomic / 12:
Virtual Molecule: P0 Myelin Glycoprotein. I. Homology Modeling and Prediction of the Secondary and Tertiary Structure / Jan Pawel Jastrzebski13:
In meso Approaches to Membrane Protein Crystallization / Valentin I. Gordeliy ; Ekaterina S. Moiseeva14:
Amyloid, The Amyloid ?-Peptide and Alzheimer's Disease: Structural Considerations / Lars O. Tjernberg15:
Recent Advances in Structural Basis for Molecular Mimicry in Inflammatory Autoimmune Demyelinating Polyneuropathy / Xin Yang16:
Fresh Water Pearls of Wisdom on Protein Crystallization / 17:
Glossary
Index
Preface
From Kuru to Nucleation, Aggregation, Polymerization and Crystallization in Biology and Medicine / D. Carleton Gajdusek1:
Gels Mimicking Antibodies in Their Selective Recognition of Proteins and Its Potential Use for Protein Crystallization / Jan Sedzik ; Nasim Ghasemzadeh ; Fred Nyberg ; Stellan Hjertén2:
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