close
1.

図書

図書
by P.R. Masani
出版情報: Basel ; Boston : Birkhäuser, 1990  416 p. ; 23 cm
シリーズ名: Vita mathematica ; v. 5
所蔵情報: loading…
2.

図書

図書
edited by Michael A. Innis ... [et al.]
出版情報: San Diego ; Tokyo : Academic Press, c1990  xviii, 482 p. ; 25 cm
所蔵情報: loading…
目次情報: 続きを見る
Basic Methodology / M.A. Innis ; D.H. Gelfand
Optimization of PCRs / R.K. Saiki
Amplification of Genomic DNA / E.S. Kawasaki
Amplification of RNA / M.A. Frohman
RACE: Rapid Amplification of cDNA Ends / T. Compton
Degenerate Primers for DNA Amplification / C.C. Lee ; C.T. Caskey
cDNA Cloning Using Degenerate Primers
PCR with 7-Deaza-2
Basic Methodology / M.A. Innis ; D.H. Gelfand
Optimization of PCRs / R.K. Saiki
Amplification of Genomic DNA / E.S. Kawasaki
3.

図書

図書
C.P. Slichter
出版情報: Berlin ; Tokyo : Springer-Verlag, c1990  xi, 655 p. ; 25 cm
シリーズ名: Springer series in solid-state sciences ; 1
所蔵情報: loading…
4.

図書

図書
Christopher K. Mathews, K.E. van Holde ; illustration concepts by Audre Newman with art contributions from Irving Geis
出版情報: Redwood City, Calif. : Benjamin/Cummings Pub. Co., c1990  xxix, 1129 p. ; 29 cm
所蔵情報: loading…
目次情報: 続きを見る
The Realm of Biochemistry / I:
The Scope of Biochemistry / 1:
The Matrix of Life: Weak Interactions in an Aqueous Environment / 2:
The Energetics of Life / 3:
Molecular Architecture of Living Matter / II:
Nucleic Acids / 4:
Introduction to Proteins: The Primary Level of Protein Structure / 5:
The Three- Dimensional Structure of Proteins / 6:
Protein Function and Evolution / 7:
Proteins in Motion: Contractile Systems and Molecular Motors / 8:
Carbohydrates / 9:
Lipids, Membranes, and Cellular Transport / 10:
Dynamics of Life: Catalysis and Control of Biochemical Reactions / III:
Enzymes: Biological Catalysts / 11:
Introduction to Metabolism / 12:
Dynamics of Life: Energy, Biosynthesis, and Utilization of Precursors / IV:
Carbohydrate Metabolism I: Anaerobic Processes in Generating Metabolic Energy / 13:
Oxidative Processes: Citric Acid Cycle and Pentose Phosphate Pathway / 14:
Electron Transport, Oxidative Phosphorylation, and Oxygen Metabolism / 15:
Carbohydrate Metabolism II: Biosynthesis / 16:
Photosynthesis / 17:
Lipid Metabolism I: Fatty Acids, Triacylglycerols, and Lipoproteins / 18:
Lipid Metabolism II: Membrane Lipids, Steroids, Isoprenoids, and Eicosanoids / 19:
Metabolism of Nitrogenous Compounds: Principles of Biosynthesis, Utilization, and Turnover / 20:
Metabolism of Nitrogenous Compounds: Amino Acids, Porphyrins, and Neurotransmitters / 21:
Nucleotide Metabolism / 22:
Metabolic Coordination, Metabolic Control, and Signal Transduction / 23:
Information / V:
Information Copying: Replication / 24:
Information Restructuring: Restriction, Repair, Recombination, Rearrangement, and Amplification / 25:
Information Readout: Transcription / 26:
Information Decoding: Translation / 27:
Eukaryotic Genes and Their Expression / 28:
Answers to Problems
Glossary
Index
The Realm of Biochemistry / I:
The Scope of Biochemistry / 1:
The Matrix of Life: Weak Interactions in an Aqueous Environment / 2:
5.

図書

図書
P. Heimbach, T. Bartik
出版情報: Berlin ; Tokyo : Springer-Verlag, c1990  xvii, 214 p. ; 24 cm
シリーズ名: Reactivity and structure : concepts in organic chemistry ; v. 28
所蔵情報: loading…
6.

図書

図書
editors, M. Misono, Y. Moro-oka and S. Kimura
出版情報: Amsterdam ; New York : Elsevier, 1990  vii, 381 p. ; 25 cm
シリーズ名: Studies in surface science and catalysis ; v. 54
所蔵情報: loading…
7.

図書

図書
edited by Mary Pat Moyer, George H. Poste
出版情報: San Diego ; Tokyo : Academic Press, 1990  xviii, 554 p. ; 24 cm
シリーズ名: Cell biology : a series of monographs
所蔵情報: loading…
8.

図書

図書
P.R. Bergethon, E.R. Simons
出版情報: New York ; Tokyo : Springer-Verlag, c1990  xiv, 340 p. ; 25 cm
所蔵情報: loading…
9.

図書

図書
James Darnell, Harvey Lodish, David Baltimore
出版情報: New York, N.Y. : Scientific American Books : Distributed by W.H. Freeman, c1990  xl, 1105 p. ; 29 cm
所蔵情報: loading…
10.

図書

図書
compiled by the Physics Coaching Class, University of Science and Technology of China ; edited by Yung-Kuo Lim
出版情報: Singapore : World Scientific, c1990  ix, 407 p. ; 23 cm
シリーズ名: Major American Universities Ph.D. qualifying questions and solutions
所蔵情報: loading…
11.

図書

図書
with contributions by S. Berger ... [et al.]
出版情報: Berlin ; New York : Springer-Verlag, c1990  vi, 171 p. ; 25 cm
シリーズ名: NMR : basic principles and progress = NMR : Grundlagen und Fortschritte / editors, P. Diehl ... [et al.] ; v. 22
所蔵情報: loading…
12.

図書

図書
Hojjat Adeli, editor
出版情報: New York : McGraw-Hill, c1990  v. <1-2 > ; 25 cm
所蔵情報: loading…
目次情報:
v. 1. Fundamentals
v. 2. Applications
v. 1. Fundamentals
v. 2. Applications
13.

図書

図書
George Duncan
出版情報: Oxford ; Boston : Blackwell Scientific Publications, 1990  ix, 324 p. ; 25 cm
所蔵情報: loading…
14.

図書

図書
edited by Jeffrey W. Lynn ; with contributions by Philip B. Allen ... [et al.]
出版情報: New York ; Berlin : Springer-Verlag, c1990  xiv, 403 p. ; 25 cm
シリーズ名: Graduate texts in contemporary physics
所蔵情報: loading…
15.

図書

図書
Peter Gray and Stephen K. Scott
出版情報: Oxford [England] : Clarendon Press , New York : Oxford University Press, 1990  xvi, 453 p. ; 24 cm
シリーズ名: International series of monographs on chemistry ; 21
所蔵情報: loading…
目次情報: 続きを見る
Introduction / 1:
The Techniques / Part I:
Oscillations in a Closed Isothermal System / 2:
Oscillations in a Closed Isothermal System: Mathematical Analysis / 3:
Thermokinetic Oscillations in a Closed System / 4:
Hopf Bifurcations, the Growth of Small Oscillations, Relaxation Oscillations, and Excitability / 5:
Autocatalysis in Well-Stirred Systems: the Isothermal CSTR / 6:
Reaction in a Non-Isothermal CSTR: Stationary States and Singularity Theory / 7:
Oscillatory Behavior in the Isothermal CSTR: Autocatalytic Systems / 8:
Autocatalytic Reactions in Plug-Flow and Diffusion Reactors / 9:
Chemical Diffusion Pattern Formation (Turing Structures) / 10:
Travelling Waves / 11:
Heterogeneous Reactions / 12:
Complex Oscillations and Chemical Chaos / 13:
Experiments / Part II:
Experimental Systems 1: Solution-Phase Reactions / 14:
Experimental Systems / 15:
Introduction / 1:
The Techniques / Part I:
Oscillations in a Closed Isothermal System / 2:
16.

図書

図書
by I. Pitas and A.N. Venetsanopoulos
出版情報: Boston : Kluwer Academic Publishers, c1990  xiv, 392 p. ; 25 cm
シリーズ名: The Kluwer international series in engineering and computer science ; SECS 84 . VLSI, computer architecture and digital signal processing
所蔵情報: loading…
17.

図書

図書
edited by S.K. Datta, J.D. Achenbach, and Y.S. Rajapakse
出版情報: Amsterdam ; New York : North-Holland, c1990  xvi, 469 p. ; 24 cm
所蔵情報: loading…
18.

図書

図書
Henry Wise, Jacques Oudar
出版情報: San Diego ; Tokyo : Academic Press, c1990  ix, 260 p. ; 24 cm
所蔵情報: loading…
19.

図書

図書
edited by Richard I. Morimoto, Alfred Tissières, Costa Georgopoulos
出版情報: Cold Spring Harbor, NY : Cold Spring Harbor Laboratory, 1990  viii, 450 p. ; 24 cm
シリーズ名: Cold Spring Harbor monograph series ; 19
所蔵情報: loading…
20.

図書

図書
edited by Juan A. Asenjo
出版情報: New York : M. Dekker, c1990  xv, 801 p. ; 23 cm
シリーズ名: Bioprocess technology ; v. 9
所蔵情報: loading…
21.

図書

図書
P.W. Atkins
出版情報: Oxford [England] ; New York : Oxford University Press, 1990  576 p. ; 24 cm
所蔵情報: loading…
22.

図書

図書
A. Gyr (editor)
出版情報: Berlin ; Tokyo : Springer-Verlag, c1990  xxvi, 610 p. ; 25 cm
シリーズ名: IUTAM-Symposien
所蔵情報: loading…
23.

図書

図書
edited by Helmut Sigel and Astrid Sigel
出版情報: New York : Dekker, c1990  xxxvii, 744 p. ; 24 cm
シリーズ名: Metal ions in biological systems / edited by Helmut Sigel ; v. 26
所蔵情報: loading…
24.

図書

図書
R. Glaser, D. Gingell (eds)
出版情報: Berlin ; Tokyo : Springer-Verlag, c1990  viii, 366 p. ; 25 cm
シリーズ名: Springer series in biophysics ; v. 5
所蔵情報: loading…
25.

図書

図書
José L. Encarnação, Peter Lockemann, (eds.) ; with contributions by K.R. Dittrich ... [et al.]
出版情報: Berlin ; Tokyo : Springer-Verlag, c1990  xii, 229 p. ; 25 cm
シリーズ名: Symbolic computation ; . Computer graphics : systems and applications
所蔵情報: loading…
26.

図書

図書
James D. Foley ... [et al.]
出版情報: Reading, Mass. : Addison-Wesley, c1990  xxiii, 1174 p., [64] p. of plates ; 25 cm
シリーズ名: The systems programming series
所蔵情報: loading…
27.

図書

図書
editor, C. Allen Bush
出版情報: Grennwich, Conn. : JAI Press, 1990-  v. ; 24 cm
所蔵情報: loading…
28.

図書

図書
Gerald Burns
出版情報: Boston ; San Diego : Academic Press, c1990  xvi, 810 p. ; 24 cm
所蔵情報: loading…
目次情報: 続きを見る
Symmetry Operations
Symmetry Description of Crystals
Simple Crystal Structures
X-Ray Diffraction
Crystal Symmetry and Physical Properties
Classification of Solids
The Ionic Bond
The Covalent Bond
Metals
Band Theory
Some Thermal Effects in Solids
Lattice Vibrations
Optical Properties of Crystals
Ferroelectricity and Structural Phase Transitions
Magnetism
Superconductivity
Surface Science
Artificial Structures
Appendix
Bibliography
Index
Symmetry Operations
Symmetry Description of Crystals
Simple Crystal Structures
29.

図書

図書
edited by C.L. Kirk, J.L. Junkins
出版情報: Southampton : Computational Mechanics , New York ; Tokyo : Springer-Verlag, c1990  659 p. ; 24 cm
所蔵情報: loading…
30.

図書

図書
E. Infeld, G. Rowlands
出版情報: Cambridge [England] ; New York : Cambridge University Press, 1990  xi, 423 p. ; 24 cm
所蔵情報: loading…
目次情報: 続きを見る
Foreword
Introduction / 1:
Linear waves and instabilities in infinite media / 2:
Convective and non-convective instabilities: group velocity in unstable media / 3:
A first look at surface waves and instabilities / 4:
Model equations for small amplitude waves and solitons: weakly nonlinear theory / 5:
Exact methods for fully nonlinear waves / 6:
Cartesian solitons in one and two space dimensions / 7:
Evolution and stability of initially one-dimensional waves and solitons / 8:
Cylindrical and spherical solitons in plasmas and other media / 9:
Non-coherent phenomena / 10:
Appendices
References
Name index
Subject index
Foreword
Introduction / 1:
Linear waves and instabilities in infinite media / 2:
31.

図書

図書
Arthur W. Adamson
出版情報: New York : Wiley, c1990  xxi, 777 p. ; 25 cm
所蔵情報: loading…
32.

図書

図書
Knut Schmidt-Nielsen
出版情報: Cambridge ; New York : Cambridge University Press, 1990  xii, 602 p. ; 25 cm
所蔵情報: loading…
目次情報: 続きを見る
Preface
Oxygen / Part I:
Respiration / 1:
Blood / 2:
Circulation / 3:
Food and Energy / Part II:
Food and fuel / 4:
Energy metabolism / 5:
Temperature / Part III:
Temperature effects / 6:
Temperature regulation / 7:
Water / Part IV:
Water and osmotic regulation / 8:
Excretion / 9:
Movement, Information, Integration / Part V:
Movement, muscle, biomechanics / 10:
Control and integration / 11:
Hormonal control / 12:
Information and senses / 13:
Appendices
Index
Preface
Oxygen / Part I:
Respiration / 1:
33.

図書

図書
edited by R. Whalley
出版情報: London ; New York : Elsevier Applied Science, 1990  xii, 406 p. ; 25 cm
所蔵情報: loading…
34.

図書

図書
by Yoshimasa Kurabayashi and Itsuo Sakuma
出版情報: Tokyo : Kinokuniya, 1990  xvii, 305 p. ; 22 cm
シリーズ名: Economic research series / Institute of Economic Research, Hitotsubashi University ; no. 28
所蔵情報: loading…
35.

図書

図書
editor, T. Kinoshita
出版情報: Singapore ; Teaneck : World Scientific, c1990  xviii, 997 p. ; 23 cm
シリーズ名: Advanced series on directions in high energy physics ; v. 7
所蔵情報: loading…
36.

図書

図書
edited by Nicholas R. Cozzarelli, James C. Wang
出版情報: Cold Spring Harbor, NY : Cold Spring Harbor Laboratory Press, 1990  ix, 480 p. ; 24 cm
シリーズ名: Cold Spring Harbor monograph series ; 20
所蔵情報: loading…
37.

図書

図書
I.M. Gelfand, S.G. Gindikin, editors ; [translated from the Russian by S. Gelfand]
出版情報: Providence, R.I. : American Mathematical Society, c1990  iii, 267 p. ; 24 cm
シリーズ名: Translations of mathematical monographs ; v. 81
所蔵情報: loading…
38.

図書

図書
editor, J.L.G. Fierro
出版情報: Amsterdam ; Tokyo : Elsevier, 1990  xii, 384 p. ; 25 cm
シリーズ名: Studies in surface science and catalysis ; v. 57 . Spectroscopic characterization of heterogeneous catalysts ; pt. A
所蔵情報: loading…
39.

図書

図書
N.V. Banichuk
出版情報: New York : Springer-Verlag, c1990  x, 300 p. ; 24 cm
所蔵情報: loading…
40.

図書

図書
editor, H. Dugas ; with contributions by S.A. Benner ... [et al.]
出版情報: Berlin ; Tokyo : Springer-Verlag, c1990-  v. ; 25 cm
所蔵情報: loading…
41.

図書

図書
Gavin J.S. Ross
出版情報: New York ; Tokyo : Springer-Verlag, c1990  viii, 189 p. ; 25 cm
シリーズ名: Springer series in statistics
所蔵情報: loading…
42.

図書

図書
edited by Kenny B. Lipkowitz and Donald B. Boyd
出版情報: New York, N.Y. : VCH , Weinheim : VCH Verlagsgesellschaft, c1990-  v. ; 25 cm
所蔵情報: loading…
目次情報: 続きを見る
Computations in Treating Fullerenes and Carbon Aggregates / Christian Ochsenfeld ; Patrice Koehl1:
Peptide Mimetic Design with the Aid of Computational Chemistry
Pseudopotential Calculations of Transitions Metals Compounds-Scope and Limitation / R. Judson ; M. Murcko ; M. Francl ; Geoff M. Downs
Free Energy by Molecular Simulation
Effective Core Potential Approaches to the Chemistry of the Heavier Elements / Sason Shaik ; Roberto Dovesi ; Jorg Kussmann
The Application of Molecular Modeling Techniques to the Determination of Oligosaccaride Solution Conformations
Genetic Algorithms and Their Use in Chemistry
Recent Advances in Ligand Design Methods
Protein Structure Classification / L. Chirlian ; John M. Barnard
Relativistic Effects in Chemistry
Molecular Mechanics Calculated Conformational Energies of Organic Molecules
The Ab Initio Computation of Nuclear Magnetic Resonance Chemical Shielding / E. Martin, et al. ; D. Clark, et al. ; Philippe C. Hiberty ; Bartolomeo Civalleri ; Daniel S. Lambrecht
A Comparison of Force Fields
The Pluses and Minuses of Mapping Atomic Charges to Electrostatic Potentials
Clustering Methods and Their Uses in Computational Chemistry
Introduction
Indexes
Molecular Shape Descriptors
Does Combinatorial Chemistry Obviate Computer-Aided Drug Design?
Current Issues in De Novo Molecular Design
Valence Bond Theory, Its History, Fundamentals, and Applications: A Primer / T. Crawford ; Hans-Joachim Bouml;hm
Classification and Biology / Roberto Orlando
The Biomolecular Revolution / R. Topper ; T. Oprea
Linear-Scaling Methods in Quantum Chemistry
A Story of Valence Bond Theory, Its Rivalry with Molecular Orbital Theory, Its Demise, and Eventual Resurgence / H. Schaefer ; Martin Stahl
Basic Principles of Protein Structure / Carla Roetti
Visualizing Molecular Phase Space: Nonstatistical Effects in Reaction Dynamics
Roots of VB Theory / C. Waller
Visualization
An Introduction to Coupled Cluster Theory for Computational Chemists / R. Larter
The Use of Scoring Functions in Drug Discovery Applications
Origins of MO Theory and the Roots of VB-MO Rivalry
Protein Building Blocks / Victor R. Saunders
Theoretical and Practical Aspects of Three-Dimensional Quantitative Structure-Activity Relationships
The ''Dance'' of Two Theories: One Is Up, the Other Is Down / B. van de Graaf, et al. ; Steven W. Rick
Protein Structure Hierarchy
Some Basics of SCF Theory
Are the Failures of VB Theory Real Ones? / K. Showalter ; G. Greco, et al.
Ab Initio Quantum Simulation in Solid State Chemistry 1
Three Types of Proteins
Introduction to Zeolite Modeling
Modern VB Theory: VB Theory Is Coming of Age / Steven J. Stuart
Geometry of Globular Proteins / 2:
Direct SCF Methods and Two-Electron Integral Screening
Computational Studies in Nonlinear Dynamics
Approaches to Three-Dimensional Quantitative Structure-Activity Relationships
Basic VB Theory / S. Price
Protein Domains / Patrick Bultinck
Potentials and Algorithms for Incorporating Polarizability in Computer Simulations / S. Smith ; P. Carrupt, et al.
Writing and Representing VB Wave Functions
Resources on Protein Structures
Schwarz Integral Estimates
Towards More Accurate Model Intermolecular Potentials for Organic Molecules
The Relationship between MO and VB Wave Functions / Dmitry V. Matyushov
Protein Structure Comparison / Xavier Girones
Computational Approaches to Lipophilicity: Methods and Applications / B. Sutcliffe
Formalism Using the Exact Hamiltonian / C. Mundy, et al.
Automatic Identification of Protein Structural Domains
Multipole-Based Integral Estimates (MBIE)
Qualitative VB Theory / G. Ravishanker, et al. ; Gregory A. Voth
The Rigid-Body Transformation Problem / Ramon Carbo-Dorca
The Development of Computational Chemistry in the United Kingdom
Nonequilibrium Molecular Dynamics
Some Simple Formulas for Elementary Interactions
Protein Structure Superposition
Calculation of Integrals via Multipole Expansion
Treatment of Counterions in Computer Simulations of DNA
New Developments in the Theoretical Description of Charge-Transfer Reactions in Condensed Phases / D. Boyd
Insights of Qualitative VB Theory
Molecular Quantum Similarity: Theory and Applications
cRMS: An Ambiguous Measure of Similarity
Appendix
Are the ''Failures'' of VB Theory Real? / George R. Famini
Differential Geometry and Protein Structure Comparison / 3:
A First Example
Can VB Theory Bring New Insight into Chemical Bonding? / K. Lipkowitz
Upcoming Challenges for Protein Structure Comparison / Jean-Loup Faulon
VB Diagrams for Chemical Reactivity / Leland Y. Wilson
Derivation of the Multipole Expansion
History of the Gordon Research Conferences on Computational Chemistry
VBSCD: A General Model for Electronic Delocalization and Its Comparison with the Pseudo-Jahn-Teller Model
The Structure Classification of Proteins (SCOP) / Donald P. Visco, Jr.
Linear Free Energy Relationships Using Quantum Mechanical Descriptors
What Is the Driving Force, s or p, Responsible for the D6h Geometry of Benzene?
The CATH Classification
The Fast Multipole Method: Breaking the Quadratic Wall
VBSCD: The Twin-State Concept and Its Link to Photochemical Reactivity / Sigrid D. Peyerimhoff
The DALI Domain Dictionary (DDD) / Diana Roe
The Spin Hamiltonian VB Theory
Comparing SCOP, CATH, and DDD
Fast Multipole Methods for Continuous Charge Distributions
The Development of Computational Chemistry in Germany
Theory
Enumerating Molecules
Conclusions
Applications
Acknowledgments / 4:
Other Approaches
Ab Initio VB Methods / Donald B. Boyd
Orbital-Optimized Single-Configuration Methods / David J. Livingstone
References
Exchange-Type Contractions
Orbital-Optimized Multiconfiguration VB Methods / Kenny B. Lipkowitz
Prospective / David W. Salt
The Exchange-Correlation Matrix of KS-DFT / Emilio Xavier Esposito
Examination of the Employment Environment for Computational Chemistry
Variable Selection-Spoilt for Choice?
Author Index
Avoiding the Diagonalization Step-Density Matrix-Based SCF / Dror TobiA.1:
Subject Index
Expansion of MO Determinants in Terms of AO Determinants
General Remarks / Nathan A. Baker ; Jeffry D. MaduraA.2:
Guidelines for VB Mixing
Biomolecular Applications of Poisson-Boltzmann Methods
Comparative Protein Modeling / A.3:
Tensor Formalism
Computing Mono-Determinantal VB Wave Functions with Standard Ab Initio Programs
Anatomy of a Comparative Model / Baltazar D. Aguda
Properties of the One-Particle Density Matrix
Searching for Related Sequences and Structures / Georghe CraciunStep 1:
Density Matrix-Based Energy Functional
Expert Protein Analysis System (ExPASy) / Nikita Matsunaga ; Rengul Cetin-Atalay
BLAST and PSI-BLAST
"Curvy Steps" in Energy Minimization
Data Sources and Computational Approaches for Generating Models of Gene Regulatory Networks / Shiro Koseki
Protein Data Bank (PDB)
Sequence Alignment and Modeling System with Hidden Markov Models
Density Matrix-Based Quadratically Convergent SCF (D-QCSCF)
Modeling of Spin-Forbidden Reactions
Index Subject
Threading
Overview of Reactions Requiring Two States
Threader
Implications for Linear-Scaling Calculation of SCF Energies
Spin-Forbidden Reaction, Intersystem Crossing
Example: Finding Related Sequences and 3-D Structures
Spin-Orbit Coupling as a Mechanism for Spin-Forbidden Reaction
SCF Energy Gradients / Step 2:
General Considerations
Sequence Alignment
Atomic Spin-Orbit Coupling
Preparing the Sequences
Molecular Response Properties at the SCF Level
Molecular Spin-Orbit Coupling
Alignment Basics
Crossing Probability
Similarity Matrices
Vibrational Frequencies
Fermi Golden Rule
Clustal
Landau-Zener Semiclassical Approximation
Tree-Based Consistency Objective Function for Alignment Evaluation (T-Coffee)
NMR Chemical Shieldings
Methodologies for Obtaining Spin-Orbit Matrix Elements
Divide-and-Conquer Alignment (DCA)
Electron Spin in Nonrelativistic Quantum Mechanics
Example: Aligning Sequences
Density Matrix-Based Coupled Perturbed SCF (D-CPSCF)
Klein-Gordon Equation
Dirac Equation / Step 3:
Selecting Templates and Improving Alignments
Outlook on Electron Correlation Methods for Large Systems
Foldy-Wouthuysen Transformation
Selecting Templates
Breit-Pauli Hamiltonian
Improving Sequence Alignments With Primary and Secondary Structure Analysis
Long-Range Behavior of Correlation Effects
Z eff Method
Example: Aligning the Target to the Selected Template
Effective Core Potential-Based Method
Rigorous Selection of Transformed Products via Multipole-Based Integral Estimates (MBIE) / Step 4:
Model Core Potential-Based Method
Constructing Protein Models
Douglas-Kroll Transformation
Satisfaction of Spatial Restraints
Implications
Potential Energy Surfaces
Segment Match Modeling
Minimum Energy Crossing-Point Location
Multiple Template Method
Available Programs for Modeling Spin-Forbidden Reactions
3D-Jigsaw
Applications to Spin-Forbidden Reactions
Overall Protein Model Construction Methods
Diatomic Molecules
Example: Constructing a Protein Model
Polyatomic Molecules
Phenyl Cation / Spiridoula MatsikaStep 5:
Refinement of Protein Models
Norborene
Side-Chains with Rotamer Library (SCWRL)
Conjugated Polymers
Energy Minimization
Conical Intersections in Molecular Systems
CH( 2 II) + N2 -- HCN + N( 4 S)
Molecular Dynamics
Blast and PSI-Blast
Molecular Properties
Molecular Dynamics with Simulated Annealing
Dynamical Aspects
Other Reactions / Step 6:
Evaluating Protein Models
General Theory
Biological Chemistry
Procheck
Concluding Remarks
Verify3D
The Born-Oppenhemier Approximation and its Breakdown: Nonadiabatic Processes
Errat
Protein Structure Analysis (ProSa)
Adiabatic-Diabatic Representation
Protein Volume Evaluation (PROVE)
Model Clustering Analysis / Stefan Grimme
The Noncrossing Rule
Example: Evaluation of Protein Models
Calculation of the Electronic Spectra of Large Molecules
The Geometric Phase Effect
Types of Electronic Spectra
Conical Intersections and Symmetry
Types of Excited States
The Branching Plane / Joan-Emma Shea
Excitation Energies
Transition Moments / Miriam R. Friedel
Characterizing Conical Intersections: Topography
Vibrational Structure
Quantum Chemical Methods / Andrij Baumketner
Derivative Coupling
Case Studies
Simulations of Protein Folding
Vertical Absorption Spectra
Electronic Structure Methods for Excited States
Circular Dichroism
Theoretical Framework
Energy Landscape Theory
Multiconfiguration Self-Consistent Field (MCSCF)
Summary and Outlook
Thermodynamics and Kinetics of Folding: Two-State and Multistate Folders
Protein Models
Multireference Configuration Interaction (MRCI)
Introduction and General Simulation Techniques
Coarse-Grained Protein Models
Complete Active Space Second-Order Perturbation Theory (CASPT2)
Fully Atomic Simulations / Raymond Kapral
Advanced Topics: The Transition State Ensemble for Folding
Single Reference Methods
Simulating Chemical Waves and Patterns
Transition State and Two-State Kinetics
Methods for Identifying the TSE
Choosing Electronic Structure Methods for Conical Intersections
Reaction-Diffusion Systems
Conclusions and Future Directions
Cellular Automata
Locating Conical Intersections
Coupled Map Lattices
Mesoscopic Models
Dynamics
Summary
Conical Intersections in Biologically Relevant Systems / Marco Saraniti ; Shela Aboud ; Costel Sa?rbu
Beyond the Double Cone / Robert Eisenberg ; Horia F. Pop
The Simulation of Ionic Charge Transport in Biological Ion Channels: An Introduction to Numerical Methods
Fuzzy Soft-Computing Methods and Their Applicationsin Chemistry
Three-State Conical Intersections
System Components
Methods for Exploratory Data Analysis
Time and Space Scale
Spin-Orbit Coupling and Conical Intersections
Visualization of High-Dimensional Data
Experiments
Clustering Methods
Electrostatics
Projection
Long-Range Interaction
Short-Range Interaction
Boundary Conditions
Particle-Based Simulation
Implicit Solvent: Brownian Dynamics
Explicit Solvent: Molecular Dynamics
Flux-Based Simulation / Antonio Fernandez-Ramos
Nernst-Planck Eq"
Variational Transition State Theory with Multidimensional Tunneling / Benjamin A. Ellingson ; Bruce C. Garrett ; Donald G. Truhlar
Variational Transition State Theory for Gas-Phase Reactions
Conventional Transition State Theory
Canonical Variational Transition State Theory
Other Variational Transition State Theories
Quantum Effects on the Reaction Coordinate
Practical Methods for Quantized VTST Calculations
The Reaction Path
Evaluation of Partition Functions
Harmonic and Anharmonic Vibrational Energy Levels
Calculations of Generalized Transition State Number of States
Quantum Effects on Reaction Coordinate Motion
Multidimensional Tunneling Corrections Based on the Adiabatic Approximation
Large Curvature Transmission Coefficient
The Microcanonically Optimized Transmission Coefficient
Building the PES from Electronic Structure Calculation
Direct Dynamics with Specific Reaction Parameters
Interpolated VTST
Dual-Level Dynamics
Reactions in Liquids
Ensemble-Averaged Variational Transition State Theory
Gas-Phase Example: H + CH[subscript 4]
Liquid-Phase Example: Menshutkin Reaction
Coarse-Grain Modeling of Polymers / Roland Faller
Defining the System
Choice of Model
Interaction Sites on the Coarse-Grained Scale
Static Mapping
Single-Chain Distribution Potentials
Simplex
Iterative Structural Coarse-Graining
Mapping Onto Simple Models
Dynamic Mapping
Mapping by Chain Diffusion
Mapping through Local Correlation Times
Direct Mapping of the Lennard-Jones Time
Coarse-Grained Monte Carlo Simulations
Reverse Mapping
A Look Beyond Polymers
Nernst-Planck Equation
The Poisson-Nernst-Planck (NP) Method
Hierarchical Simulation Schemes / Jeffrey W. Godden
Future Directions and Concluding Remarks / Jurgen Bajorath
Analysis of Chemical Information Content Using Shannon Entropy
Shannon Entropy Concept / C. Matthew Sundling ; Nagamani Sukumar
Descriptor Comparison / Hongmei Zhang
Influence of Boundary Effects / Mark J. Embrechts
Extension or SE Analysis for Profiling of Chemical Libraries / Curt M. Breneman
Information Content of Organic Molecules
Wavelets in Chemistry and Chemoinformatics
Shannon Entropy in Quantum Mechanics, Molecular Dynamics, and Modeling
Preface
Examples of SE and DSE Analysis
Introduction to Wavelets
Fourier Transform
Continuous Fourier Transform
Short-Time Fourier Transformation / Ovidiu Ivanciuc
Wavelet Transform
Applications of Support Vector Machines in Chemistry
Continuous Wavelet Transform
Discrete Wavelet Transform
A Nonmathematical Introduction to SVM
Wavelet Packet Transform
Pattern Classification
Wavelets vs. Fourier Transforms: A Summary
The Vapnik-Chervonenkis Dimension
Application of Wavelets in Chemistry
Pattern Classification with Linear Support Vector Machines
Smoothing and Denoising
SVM Classification for Linearly Separable Data
Signal Feature Isolation
Linear SVM for the Classification of Linearly Non-Separable Data
Signal Compression
Nonlinear Support Vector Machines
Quantum Chemistry
Mapping Patterns to a Feature Space
Classification, Regression, and QSAR/QSPR
Feature Functions and Kernels
Kernel Functions for SVM
Hard Margin Nonlinear SVM Classification
Soft Margin Nonlinear SVM Classification
v-SVM Classification
Weighted SVM for Imbalanced Classification
Multi-class SVM Classification
SVM Regression
Optimizing the SVM Model
Descriptor Selection
Support Vectors Selection
Jury SVM
Kernels for Biosequences
Kernels for Molecular Structures
Practical Aspects of SVM Classification
Predicting the Mechanism of Action for Polar and Nonpolar Narcotic Compounds
Predicting the Mechanism of Action for Narcotic and Reactive Compounds
Predicting the Mechanism of Action from Hydrophobicity and Experimental Toxicity
Classifying the Carcinogenic Activity of Polycyclic Aromatic Hydrocarbons
Structure-Odor Relationships for Pyrazines
Practical Aspects of SVM Regression
SVM Regression QSAR for the Phenol Toxicity to Tetrahymena pyriformis
SVM Regression QSAR for Benzodiazepine Receptor Ligands
SVM Regression QSAR for the Toxicity of Aromatic Compounds to Chlorella vulgaris
SVM Regression QSAR for Bioconcentration Factors
Review of SVM Applications in Chemistry
Recognition of Chemical Classes and Drug Design
QSAR
Genotoxicity of Chemical Compounds
Chemometrics
Sensors
Chemical Engineering
Text Mining for Scientific Information
SVM Resources on the Web
SVM Software
How Computational Chemistry Became Important in the Pharmaceutical Industry / 7:
Germination: The 1960s
Gaining a Foothold: The 1970s
Growth: The 1980s
Gems Discovered: The 1990s
Final Observations
Determining the Glass Transition in Polymer Melts / Wolfgang Paul
Phenomenology of the Glass Transition
Model Building
Chemically Realistic Modeling
Coarse-Grained Models
Coarse-Grained Models of the Bead-Spring Type
The Bond-Fluctuation Lattice Model
Simulation Methods
Monte Carlo Methods
Molecular Dynamics Method
Thermodynamic Properties
Dynamics in Super-Cooled Polymer Melts
Dynamics in the Bead-Spring Model
Dynamics in 1,4-Polybutadiene
Dynamic Heterogeneity
Atomistic Modeling of Friction / Nicholas J. Mosey ; Martin H. Muser
Theoretical Background
Friction Mechanisms
Load-Dependence of Friction
Velocity-Dependence of Friction
Role of Interfacial Symmetry
Computational Aspects
Surface Roughness
Imposing Load and Shear
Imposing Constant Temperature
Bulk Systems
Computational Models
Selected Case Studies
Instabilities, Hysteresis, and Energy Dissipation
The Role of Atomic-Scale Roughness
Superlubricity
Self-Assembled Monolayers
Tribochemistry
Computing Free Volume, Structural Order, and Entropy of Liquids and Glasses / Jeetain Mittal ; William P. Krekelberg ; Jeffrey R. Errington ; Thomas M. Truskett
Metrics for Structural Order
Crystal-Independent Structural Order Metrics
Structural Ordering Maps
Free Volume
Identifying Cavities and Computing Their Volumes
Computing Free Volumes
Computing Thermodynamics from Free Volumes
Relating Dynamics to Free Volumes
Entropy
Testing the Adam-Gibbs Relationship
An Alternative to Adam-Gibbs?
The Reactivity of Energetic Materials at Extreme Conditions / Laurence E. Fried
Chemical Equilibrium
Atomistic Modeling of Condensed-Phase Reactions
First Principles Simulations of High Explosives
Magnetic Properties of Atomic Clusters of the Transition Elements / Julio A. Alonso
Basic Concepts
Experimental Studies of the Dependence of the Magnetic Moments with Cluster Size
Simple Explanation of the Decay of the Magnetic Moments with Cluster Size
Tight Binding Method
Tight Binding Approximation for the d Electrons
Introduction of s and p Electrons
Formulation of the Tight Binding Method in the Notation of Second Quantization
Spin-Density Functional Theory
General Density Functional Theory
Spin Polarization in Density Functional Theory
Local Spin-Density Approximation (LSDA)
Noncollinear Spin Density Functional Theory
Measurement and Interpretation of the Magnetic Moments of Nickel Clusters
Interpretation Using Tight Binding Calculations
Influence of the s Electrons
Density Functional Calculations for Small Nickel Clusters
Orbital Polarization
Clusters of Other 3d Elements
Chromium and Iron Clusters
Manganese Clusters
Clusters of the 4d Elements
Rhodium Clusters
Ruthenium and Palladium Clusters
Effect of Adsorbed Molecules
Determination of Magnetic Moments by Combining Theory and Photodetachment Spectroscopy
Summary and Prospects
Calculation of the Density of Electronic States within the Tight Binding Theory by the Method of Moments / Appendix:
Transition Metal- and Actinide-Containing Systems Studied with Multiconfigurational Quantum Chemical Methods / Laura Gagliardi
The Multiconfigurational Approach
The Complete Active Space SCF Method
Multiconfigurational Second-Order Perturbation Theory, CASPT2
Treatment of Relativity
Relativistic AO Basis Sets
The Multiple Metal-Metal Bond in [Characters not reproducible] and Related Systems
The Cr-Cr Multiple Bond
Cu[subscript 2]O[subscript 2] Theoretical Models
Spectroscopy of Triatomic Molecules Containing One Uranium Atom
Actinide Chemistry in Solution
The Actinide-Actinide Chemical Bond
Inorganic Chemistry of Diuranium
Recursive Solutions to Large Eigenproblems in Molecular Spectroscopy and Reaction Dynamics / Hua Guo
Quantum Mechanics and Eigenproblems
Discretization
Direct Diagonalization
Scaling Laws and Motivation for Recursive Diagonalization
Recursion and the Krylov Subspace
Lanczos Recursion
Exact Arithmetic
Finite-Precision Arithmetic
Extensions of the Original Lanczos Algorithm
Transition Amplitudes
Expectation Values
Chebyshev Recursion
Chebyshev Operator and Cosine Propagator
Spectral Method
Filter-Diagonalization
Filter-Diagonalization Based on Chebyshev Recursion
Low-Storage Filter-Diagonalization
Filter-Diagonalization Based on Lanczos Recursion
Bound States and Spectroscopy
Reaction Dynamics
Lanczos vs. Chebyshev
Development and Uses of Artificial Intelligence in Chemistry / Hugh Cartwright8:
Evolutionary Algorithms
Principles of Genetic Algorithms
Genetic Algorithm Implementation
Why Does the Genetic Algorithm Work?
Where Is the Learning in the Genetic Algorithm?
What Can the Genetic Algorithm Do?
What Can Go Wrong with the Genetic Algorithm?
Neural Networks
Neural Network Principles
Neural Network Implementation
Why Does the Neural Network Work?
What Can We Do with Neural Networks?
What Can Go Wrong?
Self-Organizing Maps
Where Is The Learning?
Some Applications of SOMs
Expert Systems
Conclusion
Computer-Aided Molecular Diversity Analysis and Combinatorial Library Design / Richard A. Lewis ; Stephen D. Pickett ; David E. Clark1.:
Molecular Recognition: Similarity and Diversity
Describing Diversity Space
Types of Descriptor
Choosing Appropriate Descriptors
Validation of Descriptors
Diversity Analysis
Combinatorial Library Design
Diversity Is Not the Be-All and End-All!
Current Issues and Future Directions
Diversity Descriptors
Library Design
Speed Requirement
"Quick and Dirty" QSAR
Integration with Other Modeling Tools
Persuading the Customers
Artificial Neural Networks and Their Use in Chemistry / Keith L. Peterson2.:
Overview and Goals
What Are Artificial Neural Networks?
Analogy with the Brain
Artificial Neural Networks
Summary of Neural Network Operation
Brief History of Neural Networks
What Can Neural Networks Be Used for and When Should You Use Them?
Classification
Modeling
Mapping and Associations
General Comments on ANNs, Statistics, and Artificial Intelligence
Processing Elements
Summation Functions
Transfer Functions
Output Functions
Error Functions
Learning Rules
Collections of Processing Elements
Different Types of Artificial Neural Network
Adaptive Resonance Theory (ART) Networks
Backpropagation (BP) and Related Networks
Biassociative Memory (BAM) Networks
Counterpropagation Networks
Generalized Regression Networks (GRN)
Hopfield Networks
Kohonen Self-Organizing Map (SOM) Networks
Perceptron Networks
Radial Basis Function (RBF) Networks
Recirculation Networks
Miscellaneous Networks
Practical Considerations in Solving Problems with Neural Networks
What Type of Network?
Data Preprocessing
Variable Selection, Reduction, and Orthogonalization
Training and Testing Sets
Training the Network
Learning Versus Generalization
Performance Metrics
Classification Problems
Nonclassification, Supervised Learning Problems
Miscellaneous Remarks
Analysis of Neural Networks
Neural Network Software
Use of Force Fields in Materials Modeling / Jorg-Rudiger Hill ; Clive M. Freeman ; Lalitha Subramanian3.:
The Force Field Approach to Describing Structures of Materials
What Are Force Fields?
Ion Pair and Shell Model Potentials
Molecular Mechanics Force Fields
Comparison of Ion Pair and Molecular Mechanics Force Fields
Force Field Parameterization
Ab Initio Based Force Fields
Empirical Force Fields
Transferability
Rule-Based Force Fields
Application of Force Fields in Materials Science
Metal Oxides and Ceramics
Superconductors
Zeolites and Related Microporous Materials
Glasses
Polymers
Free Energy Calculations: Use and Limitations in Predicting Ligand Binding Affinities / M. Rami Reddy ; Mark D. Erion ; Atul Agarwal4.:
Methodology Overvie
Computational Details
Treatment of Long-Range Forces
Polarization
Bond Length Constraints
Treatment of Boundaries
Solvent Models
Convergence of Free Energy Results
Free Energy Perturbation Calculations for Small Molecules
Tautomerization
Ionization
Log P
Covalent Hydration
Solvation
Free Energy Perturbation Calculations for Macromolecules
Nonprotein-Ligand Complexes
Protease Inhibitors
Lyases
Oxidases and Reductases
Allosteric Binding Site Ligands
DNA Binding Proteins
Miscellaneous Studies
Guide to Structure-Based Ligand Optimization
Computer Model
Characterization of the Binding Site
Lead Generation
Optimization of Lead Compounds
Optimization of Ligands to HIV-1 Protease: Using the FEP Method
Design Considerations
X-Ray Structures of HIV-1 Protease Complexes
Force Field Parameters
Computational Details for Solvent
Computational Details for Complex
Computer Model Validation
Validation of FEP Methodology
Convergence and Error Analysis
Binding Affinity Predictions
Advantages of Free Energy Calculations
Limitations of Free Energy Calculations
Brief Guide for Free Energy Calculations and Their Use in Ligand Optimization
Small Molecule Docking and Scoring / Ingo Muegge ; Matthias Rarey
Algorithms for Molecular Docking
The Docking Problem
Placing Fragments and Rigid Molecules
Flexible Ligand Docking
Handling Protein Flexibility
Docking of Combinatorial Libraries
Scoring
Shape and Chemical Complementary Scores
Force Field Scoring
Empirical Scoring Functions
Knowledge-Based Scoring Functions
Comparing Scoring Functions in Docking Experiments: Consensus Scoring
From Molecular Docking to Virtual Screening
Protein Data Preparation
Ligand Database Preparation
Docking Calculation
Postprocessing
Docking as a Virtual Screening Tool
Docking as a Ligand Design Tool
Protein-Protein Docking / Lutz P. Ehrlich ; Rebecca C. Wade
Why This Topic?
Protein-Protein Binding Data
Challenges for Computational Docking Studies
Computational Approaches to the Docking Problem
Docking = Sampling + Scoring
Rigid-Body Docking
Flexible Docking
Example
Estimating the Extent of Conformational Change upon Binding
Flexible Docking with Side-Chain Flexibility
Flexible Docking with Full Flexibility
Future Directions
Spin-Orbit Coupling in Molecules / Christel M. Marian
What It Is All About
The Fourth Electronic Degree of Freedom
The Stern-Gerlach Experiment
Zeeman Spectroscopy
Spin Is a Quantum Effect
Angular Momenta
Orbital Angular Momentum
General Angular Momenta
Spin Angular Momentum
Spin-Orbit Hamiltonians
Full One- and Two-Electron Spin-Orbit Operators
Valence-Only Spin-Orbit Hamiltonians
Effective One-Electron Spin-Orbit Hamiltonians
Symmetry
Transformation Properties of the Wave Function
Transformation Properties of the Hamiltonian
Matrix Elements
Examples
Evaluation of Spin-Orbit Integrals
Perturbational Approaches to Spin-Orbit Coupling
Variational Procedures
Comparison of Fine-Structure Splittings with Experiment
First-Order Spin--Orbit Splitting
Second-Order Spin--Orbit Splitting
Spin-Forbidden Transitions
Radiative Transitions
Nonradiative Transitions
Cellular Automata Models of Aqueous Solution Systems / Lemont B. Kier ; Chao-Kun Cheng ; Paul G. Seybold
Historical Background
The General Structure
Cell Movement
Movement (Transition) Rules
Collection of Data
Aqueous Solution Systems
Water as a System
The Molecular Model
Significance of the Rules
Studies of Water and Solution Phenomena
A Cellular Automata Model of Water
The Hydrophobic Effect
Solute Dissolution
Aqueous Diffusion
Immiscible Liquids and Partitioning
Micelle Formation
Membrane Permeability
Acid Dissociation
Percolation
Solution Kinetic Models
First-Order Kinetics
Kinetic and Thermodynamic Reaction Control
Excited-State Kinetics
Second-Order Kinetics
Enzyme Reactions
An Anticipatory Model
Chromatographic Separation
Books Published on the Topics of Computational Chemistry
Computers in Chemistry
Chemical Information
Computational Chemistry
Artificial Intelligence and Chemometrics
Crystallography, Spectroscopy, and Thermochemistry
Fundamentals of Quantum Theory
Applied Quantum Chemistry
Crystals, Polymers, and Materials
Selected Series and Proceedings from Long-Running Conferences
Molecular Modeling
Molecular Simulation
Molecular Design and Quantitative Structure-Activity Relationships
Graph Theory in Chemistry
Trends
Clustering Algorithms
Hierarchical Methods
Nonhierarchical Methods
Progress in Clustering Methodology
Algorithm Developments
Comparative Studies on Chemical Data Sets
How Many Clusters?
Chemical Applications
The use of Scoring Functions in Drug Discovery Applications / Hans-Joachim Bohm
The Process of Virtual Screening
Major Contributions to Protein--Ligand Interactions
Description of Scoring Functions for Receptor--Ligand Interactions
Force Field-Based Methods
Knowledge-Based Methods
Critical Assessment of Current Scoring Functions
Influence of the Training Data
Molecular Size
Other Penalty Terms
Specific Attractive Interactions
Water Structure and Protonation State
Performance in Structure Prediction
Rank Ordering Sets of Related Ligands
Application of Scoring Functions in Virtual Screening
Seeding Experiments
Hydrogen Bonding versus Hydrophobic Interactions
Finding Weak Inhibitors
Consensus Scoring
Successful Identification of Novel Leads through Virtual Screening
Outlook
Nonpolarizable Models
Polarizable Point Dipoles
Shell Models
Electronegativity Equalization Models
Semiempirical Models
Water
Proteins and Nucleic Acids
Comparison of the Polarization Models
Mechanical Polarization
Computational Efficiency
Hyperpolarizability
Charge-Transfer Effects
The Electrostatic Potential
Summary and Conclusions
Paradigm of Free Energy Surfaces
Formulation
Two-State Model
Heterogeneous Discharge
Beyond the Parabolas
Bilinear Coupling Model
Electron Transfer in Polarizable Donor--Acceptor Complexes
Nonlinear Solvation Effects
Electron-Delocalization Effects
Nonlinear Solvation versus Intramolecular Effects
Optical Band Shape
Optical Franck--Condon Factors
Absorption Intensity and Radiative Rates
Electron-Transfer Matrix Element
Electronically Delocalized Chromophores
Polarizable Chromophores
Hybrid Model
LFER Methodology / 5.:
Background
Computational Methods
Linear Free Energy Relationships
Descriptors
Classifications
Quantum Mechanical Descriptors
Quantum Mechanical Calculations
Statistical Procedures
Multiple Regression Analysis
Examples of LFER Equations
Model-Based Methods
Nonmodel-Based Methods
Computer Development / 6.:
The ZUSE Computers
The G1, G2, and G3 of Billing in Gottingen
Computer Development at Universities
The Analog Computer in Chemistry
Quantum Chemistry, A New Start
Theoretical Chemistry 1960-1970
The Deutsche Rechenzentrum at Darmstadt
Formation of Theoretical Chemistry Groups
Deutsche Forschungsgemeinschaft--Schwerpunktprogramm Theoretische Chemie
Theoretical Chemistry Symposia
Scientific Developments
Computational Chemistry 1970-1980
European Efforts
Computer-Aided Synthesis
Progress in Quantum Chemical Methods
Beyond 1980
Hiring Trends / Appendix.:
Skills in Demand
The Broader Context
Salaries
Computations of Noncovalent ? Interactions / C. David Sherrill
Challenges for Computing ? Interactions
Electron Correlation Problem
Basis Set Problem
Basis Set Superposition Errors and the Counterpoise Correction
Additive Basis/Correlation Approximations
Reducing Computational Cost
Truncated Basis Sets
Pauling Points
Resolution of the Identity and Local Correlation Approximations
Spin-Component-Scaled MP2
Explicitly Correlated R12 and F12 Methods
Density Functional Approaches
Semiempirical Methods and Molecular Mechanics
Analysis Using Symmetry-Adapted Perturbation Theory
Appendix: Extracting Energy Components from the SAPT2006 Program
Reliable Electronic Structure Computations for Weak Noncovalent Interactions in Clusters / Gregory S. Tschumper
Introduction and Scope
Clusters and Weak Noncovalent Interactions
Weak Noncovalent Interactions
Historical Perspective
Some Notes about Terminology
Fundamental Concepts: A Tutorial
Model Systems and Theoretical Methods
Rigid Monomer Approximation
Supermolecular Dissociation and Interaction Energies
Counterpoise Corrections for Basis Set Superposition Error
Two-Body Approximation and Cooperative/Nonadditive Effects
Size Consistency and Extensivity of the Energy
Summary of Steps in Tutorial
High-Accuracy Computational Strategies
Primer on Electron Correlation
Primer on Atomic Orbital Basis Sets
Scaling Problem
Estimating Eint at the CCSD(T) CBS Limit: Another Tutorial
Accurate Potential Energy Surfaces
Less Demanding Computational Strategies
Second-Order Møller-Plesset Perturbation Theory
Density Functional Theory
Guidelines
Other Computational Issues
Basis Set Superposition Error and Counterpoise Corrections
Beyond Interaction Energies: Geometries and Vibrational Frequencies
Excited States from Time-Dependent Density Functional Theory / Peter Elliott ; Filipp Furche ; Kieron Burke
Overview
Ground-State Review
Formalism
Approximate Functionals
Basis Sets
Time-Dependent Theory
Runge-Gross Theorem
Kohn-Sham Equations
Linear Response
Approximations
Implementation and Basis Sets
Density Matrix Approach
Convergence for Naphthalene
Double-Zeta Basis Sets
Polarization Functions
Triple-Zeta Basis Sets
Diffuse Functions
Resolution of the Identity
Performance
Example: Naphthalene Results
Influence of the Ground-State Potential
Analyzing the Influence of the XC Kernel
Errors in Potential vs. Kernel
Understanding Linear Response TDDFT
Atoms as a Test Case
Quantum Defect
Testing TDDFT
Saving Standard Functionals
Electron Scattering
Beyond Standard Functionals
Double Excitations
Solids
Charge Transfer
Other Topics
Ground-State XC Energy
Strong Fields
Electron Transport
Computing Quantum Phase Transitions / Thomas Vojta
Preamble: Motivation and History
Phase Transitions and Critical Behavior
Landau Theory
Scaling and the Renormalization Group
Finite-Size Scaling
Quenched Disorder
Quantum vs. Classical Phase Transitions
How Important Is Quantum Mechanics?
Quantum Scaling and Quantum-to-Classical Mapping
Beyond the Landau-Ginzburg-Wilson Paradigm
Impurity Quantum Phase Transitions
Quantum Phase Transitions: Computational Challenges
Classical Monte Carlo Approaches
Method: Quantum-to-Classical Mapping and Classical Monte Carlo Methods
Transverse-Field Ising Model
Bilayer Heisenberg Quantum Antiferromagnet
Dissipative Transverse-Field Ising Chain
Diluted Bilayer Quantum Antiferromagnet
Random Transverse-Field Ising Model
Dirty Bosons in Two Dimensions
Quantum Monte Carlo Approaches
World-Line Monte Carlo
Stochastic Series Expansion
Spin1/2 Quantum Heisenberg Magnet
Diluted Heisenberg Magnets
Superfluid-Insulator Transition in an Optical Lattice
Fermions
Other Methods and Techniques
Real-Space and Multigrid Methods in Computational Chemistry / Thomas L. Beck
Physical Systems: Why Do We Need Multiscale Methods?
Why Real Space?
Real-Space Basics
Equations to Be Solved
Finite-Difference Representations
Finite-Element Representations
Iterative Updates of the Functions, or Relaxation
What Are the Limitations of Real-Space Methods on a Single Fine Grid?
Multigrid Methods
How Does Multigrid Overcome Critical Slowing Down?
Full Approximations Scheme (FAS) Multigrid, and Full Multigrid (FMG)
Eigenvalue Problems
Multigrid for the Eigenvalue Problem
Self-Consistency
Linear Scaling for Electronic Structure?
Other Nonlinear Problems: The Poisson-Boltzmann and Poisson-Nernst-Planck Equations
Poisson-Boltzmann Equation
Poisson-Nernst-Planck (PNP) Equations for Ion Transport
Some Advice on Writing Multigrid Solvers
Applications of Multigrid Methods in Chemistry, Biophysics, and Materials Nanoscience
Electronic Structure
Transport Problems
Existing Real-Space and Multigrid Codes
Transport
Some Speculations on the Future
Chemistry and Physics: When Shall the Twain Meet?
Elimination of Molecular Orbitals?
Larger Scale DFT, Electrostatics, and Transport
Reiteration of "Why Real Space?"
Hybrid Methods for Atomic-Level Simulations Spanning Multiple-Length Scales in the Solid State / Francesca Tavazza ; Lyle E. Levine ; Anne M. Chaka
General Remarks about Hybrid Methods
Complete-Spectrum Hybrid Methods
About this Review
Atomistic/Continuum Coupling
Zero-Temperature Equilibrium Methods
Finite-Temperature Equilibrium Methods
Dynamical Methods
Classical/Quantum Coupling
Static and Semistatic Methods
Dynamics Methodologies
Conclusions: The Outlook
Appendix: A List of Acronyms
Extending the Time Scale in Atomically Detailed Simulations / Alfredo E. Cárdenas ; Eric Barth
The Verlet Method
Molecular Dynamics Potential
Multiple Time Steps
Reaction Paths
Multiple Time-Step Methods
Splitting the Force
Numerical Integration with Force Splitting: Extrapolation vs. Impulse
Fundamental Limitation on Size of MTS Methods
Langevin Stabilization
Further Challenges and Recent Advances
An MTS Tutorial
Extending the Time Scale: Path Methodologies
Transition Path Sampling
Maximization of the Diffusive Flux (MaxFlux)
Discrete Path Sampling and String Method
Optimization of Action
Boundary Value Formulation in Length
Use of SDEL to Compute Reactive Trajectories: Input Parameters, Initial Guess, and Parallelization Protocol
Applications of the Stochastic Difference Equation in Length
Recent Advances and Challenges
Appendix: MATLAB Scripts for the MTS Tutorial
Acknowledgment
Atomistic Simulation of Ionic Liquids / Edward J. Maginn
Short (Pre)History of Ionic Liquid Simulations
Earliest Ionic Liquid Simulations
More Systems and Refined Models
Force Fields and Properties of Ionic Liquids Having Dialkylimidazolium Cations
Force Fields and Properties of Other Ionic Liquids
Solutes in Ionic Liquids
Implications of Slow Dynamics when Computing Transport Properties
Computing Self-Diffusivities, Viscosities, Electrical Conductivities, and Thermal Conductivities for Ionic Liquids
Nonequilibrium Methods for Computing Transport Properties
Ab Initio Molecular Dynamics
How to Carry Out Your Own Ionic Liquid Simulations
What Code?
Force Fields
Data Analysis
Operating Systems and Parallel Computing
Brittle Fracture: From Elasticity Theory to Atomistic Simulations / Stefano Giordano ; Alessandro Mattoni ; Luciano Colombo
Essential Continuum Elasticity Theory
Conceptual Layout
The Concept of Strain
The Concept of Stress
The Formal Structure of Elasticity Theory
Constitutive Equations
The Isotropic and Homogeneous Elastic Body
Governing Equations of Elasticity and Border Conditions
Elastic Energy
Microscopic Theory of Elasticity
Triangular Lattice with Central Forces Only
Triangular Lattice with Two-Body and Three-Body Interactions
Interatomic Potentials for Solid Mechanics
Atomic-Scale Stress
Linear Elastic Fracture Mechanics
Stress Concentration
The Griffith Energy Criterion
Opening Modes and Stress Intensity Factors
Some Three-Dimensional Configurations
Elastic Behavior of Multi Fractured Solids
Atomistic View of Fracture
Atomistic Investigations on Brittle Fracture
Griffith Criterion for Failure
Failure in Complex Systems
Stress Shielding at Crack-Tip
Appendix: Notation
Dissipative Particle Dynamics / Igor V. Pivkin ; Bruce Caswell ; George Em Kamiadakis
Fundamentals of DPD
Mathematical Formulation
Units in DPD
Thermostat and Schmidt Number
Integration Algorithms
Extensions of DPD
DPD with Energy Conservation
Fluid Particle Model
DPD for Two-Phase Flows
Other Extensions
Polymer Solutions and Melts
Binary Mixtures
Amphiphilic Systems
Red Cells in Microcirculation
Trajectory-Based Rare Event Simulations / Peter G. Bolhuis ; Christoph Dellago
Simulation of Rare Events
Rare Event Kinetics from Transition State Theory
The Reaction Coordinate Problem
Accelerating Dynamics
Trajectory-Based Methods
Outline of the Chapter
Transition State Theory
Statistical Mechanical Definitions
Rate Constants
Rate Constants from Transition State Theory
Variational TST
The Harmonic Approximation
Reactive Flux Methods
The Bennett-Chandler Procedure
The Effective Positive Flux
The Ruiz-Montero-Frenkel-Brey Method
Path Probability
Order Parameters
Sampling the Path Ensemble
Shooting Move
Sampling Efficiency
Biasing the Shooting Point
Aimless Shooting
Stochastic Dynamics Shooting Move
Shifting Move
Flexible Time Shooting
Which Shooting Algorithm to Choose?
The Initial Pathway
The Complete Path Sampling Algorithm
Enhancement of Sampling by Parallel Tempering
Multiple-State TPS
Transition Path Sampling Applications
Computing Rates with Path Sampling
The Correlation Function Approach
Transition Interface Sampling
Partial Path Sampling
Replica Exchange TIS or Path Swapping
Forward Flux Sampling
Milestoning
Discrete Path Sampling
Minimizing the Action
Nudged Elastic Band
Action-Based Sampling
Transition Path Theory and the String Method
Identifying the Mechanism from the Path Ensemble
Reaction Coordinate and Committor
Transition State Ensemble and Committor Distributions
Genetic Neural Networks
Maximum Likelihood Estimation
Conclusions and outlook
Understanding Metal/Metal Electrical Contact Conductance from the Atomic to Continuum Scales / Douglas L. Irving
Factors That Influence Contact Resistance
Local Heating
Intermixing and Interfacial Contamination
Dimensions of Contacting Asperities
Computational Considerations
Atomistic Methods
Calculating Conductance of Nanoscale Asperities
Hybrid Multiscale Methods
Characterization of Defected Atoms
Conduction Through Metallic Nanowires
Multiscale Methods Applied to Metal/Metal Contacts
Molecular Detailed Simulations of Lipid Bilayers / Max L. Berkowitz ; James T. Kindt
Membrane Simulation Methodology
Choice of the Ensemble
Verification of the Force Field
Monte Carlo Simulation of Lipid Bilayers
Detailed Simulations of Bilayers Containing Lipid Mixtures
Semiclassical Bohmian Dynamics / Sophya Garashchuk ; Vitaly Rassolov ; Oleg Prezhdo
The Formalism and Its Features
The Trajectory Formulation
Features of the Bohmian Formulation
The Classical Limit of the Schrödinger Equation and the Semiclassical Regime of Bohmian Trajectories
Using Quantum Trajectories in Dynamics of Chemical Systems
Bohmian Quantum-Classical Dynamics
Mean-Field Ehrenfest Quantum-Classical Dynamics
Quantum-Classical Coupling via Bohmian Particles
Numerical Illustration of the Bohmian Quantum-Classical Dynamics
Properties of the Bohmian Quantum-Classical Dynamics
Hybrid Bohmian Quantum-Classical Phase-Space Dynamics
The Independent Trajectory Methods
The Derivative Propagation Method
The Bohmian Trajectory Stability Approach. Calculation of Energy Eigenvalues by Imaginary Time Propagation
Bohmian Mechanics with Complex Action
Dynamics with the Globally Approximated Quantum Potential (AQP)
Global Energy-Conserving Approximation of the Nonclassical Momentum
Approximation on Subspaces or Spatial Domains
Nonadiabatic Dynamics
Toward Reactive Dynamics in Condensed Phase
Stabilization of Dynamics by Balancing Approximation Errors
Bound Dynamics with Tunneling
Conservation of Density within a Volume Element / Appendix A:
Quantum Trajectories in Arbitrary Coordinates / Appendix B:
Optimal Parameters of the Linearized Momentum on Spatial Domains in Many Dimensions / Appendix C:
Prospects for Career Opportunities in Computational Chemistry
Introduction and Overview
Methodology and Results
Proficiencies in Demand
Analysis
An Aside: Economics 101
Prognosis
Appendix: List of Computational Molecular Scientists
Computations in Treating Fullerenes and Carbon Aggregates / Christian Ochsenfeld ; Patrice Koehl1:
Peptide Mimetic Design with the Aid of Computational Chemistry
Pseudopotential Calculations of Transitions Metals Compounds-Scope and Limitation / R. Judson ; M. Murcko ; M. Francl ; Geoff M. Downs
43.

図書

図書
editors, S. Simon Wong, Seijiro Furukawa ; associate editors, Roc Blumenthal ... [et al.] ; sponsored by Continuing Education in Engineering, University Extension, University of Calfornia, Berkeley, and October 19-20, 1989, Tokyo, Japan, sponsored by the Japan Society of Applied Physics
出版情報: Pittsburgh, Pa : Materials Research Society, c1990  xvi, 427 p. ; 24 cm
シリーズ名: Materials Research Society conference proceedings
所蔵情報: loading…
44.

図書

図書
editor Hatsuo Ishida
出版情報: New York : Elsevier, c1990  xii, 851 p. ; 24 cm
所蔵情報: loading…
45.

図書

図書
P.J. Gawthrop
出版情報: Taunton, Somerset, England : Research Studies Press , New York : Wiley, c1990  411 p. in various pagings ; 24 cm
シリーズ名: Mechanical engineering research studies ; . Engineering control series ; 2 . Continuous-time self-tuning control ; v. 2
所蔵情報: loading…
46.

図書

図書
edited by Masahiro Hatano
出版情報: Tokyo : Japan Scientific Societies Press , Amsterdam : Elsevier, 1990  viii, 237 p. ; 24 cm
所蔵情報: loading…
47.

図書

図書
by Tony Whelan and John Goff
出版情報: New York : Van Nostrand Reinhold, c1990  131 p. ; 20 cm.
所蔵情報: loading…
48.

図書

図書
edited by B.D. Hames and D. Rickwood
出版情報: Oxford ; New York : IRL Press at Oxford University Press, c1990  xviii, 383 p. ; 25 cm
シリーズ名: The practical approach series
所蔵情報: loading…
目次情報: 続きを見る
One-Dimensional Polyacrylamide Gel Electrophoresis / B.D. Hames1:
Isoelectric Focusing / P.G. Righetti, et al2:
Two-Dimensional Gel Electrophoresis / D. Rickwood3:
Immunoelectrophoresis / T.C. B0g-Hansen4:
Peptide Mapping / A.T. Andrews5:
One-Dimensional Polyacrylamide Gel Electrophoresis / B.D. Hames1:
Isoelectric Focusing / P.G. Righetti, et al2:
Two-Dimensional Gel Electrophoresis / D. Rickwood3:
49.

図書

図書
edited by Hiromitsu Muta
出版情報: Tokyo : Asian Productivity Organization, c1990  iv, 655 p. ; 23 cm
所蔵情報: loading…
50.

図書

図書
editor, T.K. Ghose
出版情報: New York ; Tokyo : Ellis Horwood, 1990-  330 p. ; 25 cm
シリーズ名: Ellis Horwood series in biochemistry and biotechnology
所蔵情報: loading…
51.

図書

図書
editor, J.L.G. Fierro
出版情報: Amsterdam ; Tokyo : Elsevier, 1990  xiv, 394 p. ; 25 cm
シリーズ名: Studies in surface science and catalysis ; v. 57 . Spectroscopic characterization of heterogeneous catalysts ; pt. B
所蔵情報: loading…
52.

図書

図書
editors, L.C. Wrobel, C.A. Brebbia, A.J. Nowak
出版情報: Southampton ; Boston : Computational Mechanics Publications , Berlin ; Tokyo : Springer-Verlag, c1990  429 p. ; 24 cm
シリーズ名: Advanced computational methods in heat transfer ; v. 1
所蔵情報: loading…
53.

図書

図書
editors, L.C. Wrobel, C.A. Brebbia, A.J. Nowak
出版情報: Southampton ; Boston : Computational Mechanics Publications , Berlin ; Tokyo : Springer-Verlag, c1990  397 p. ; 24 cm
シリーズ名: Advanced computational methods in heat transfer ; v. 2
所蔵情報: loading…
54.

図書

図書
editors, L.C. Wrobel, C.A. Brebbia, A.J. Nowak
出版情報: Southampton ; Boston : Computational Mechanics Publications , Berlin ; Berlin : Springer-Verlag, c1990  532 p. ; 24 cm
シリーズ名: Advanced computational methods in heat transfer ; v. 3
所蔵情報: loading…
55.

図書

図書
organised by organised by CASA ... [et al.] ; in cooperation with IFIP - the International Federation of Information Processing (TC5/WG5.3) ... [et al.] ; editor, G. Halevi ; co-editors, R. Weill, I. Yudilevich
出版情報: Amsterdam ; New York : North-Holland , New York, N.Y. : Distributors for the United States and Canada, Elsevier Science Pub. Co., 1990  xiii, 357 p. ; 23 cm
所蔵情報: loading…
56.

図書

図書
edited by H. Yoshikawa, T. Holden
出版情報: Amsterdam ; New York : North-Holland , New York, N.Y., U.S.A. : Distributors for the U.S. and Canada, Elsevier Science Pub. Co., 1990  xiv, 380 p. ; 23 cm
所蔵情報: loading…
57.

図書

図書
edited by F.-L. Krause, H. Jansen
出版情報: Amsterdam ; New York : North-Holland , New York, N.Y., U.S.A. : Distributors, for the U.S. and Canada, Elsevier Science Pub. Co., 1990  x, 457 p. ; 23 cm
所蔵情報: loading…
58.

図書

図書
R.A. Weiss, editor; C.K. Ober, editor
出版情報: Washington, DC : American Chemical Society, 1990  x, 508 p. ; 24 cm
シリーズ名: ACS symposium series ; 435
所蔵情報: loading…
目次情報: 続きを見る
Current Topics in Liquid-Crystalline Polymers
Polyesters of 4,4'-Biphenyidicarboxylic Acid and Aliphatic Glycols for
High-Performance Plastics
Thermotropic Aromatic Copolyesters Having Ordered Comonomer Sequences: Synthesisand Properties
All-Aromatic Liquid-Crystalline Polyterephthalates of Phenylhydroquinone with
Diphenylether and Diphenylketone Linkages
Thermotropic Main-Chain Polyethers Based on Bis(4-hydroxyphenoxy)-p-xylene
Synthesis and Chemical Modification of Chiral, Liquid-Crystalline
Poly(esterb-sulfide)s
Liquid-Crystalline Character of Novel Main-Chain Oligophosphates Bearing
Lipophilic or Mesogenic Moieties
Thermotropic Poly(ester-co-carbonate)
Structures and Thermal Properties of Liquid-Crystalline Poly(ester-co-carbonate)
Synthesis and Microstructure of Aromatic Copolyesters
Synthesis, Characterization, and Photochemistry of a Cinnamate-Containing
Liquid-Crystalline Side-Chain Polymer
All-Hydrocarbon Liquid Crystalline Polymers
Amorphous-Liquid-Crystalline, Side-Chain, AB Block Copolymers: Synthesis and
Morphology
Side-Chain Liquid-Crystalline Polyphosphazenes
Rigid Rod Molecules as Liquid-Crystalline Thermosets
Synthesis, Structure, and Properties of Functionalized Liquid-Crystalline
Polymers
Chemical Heterogeneity in Liquid-Crystalline Polyesters
Light Microscopy of Liquid-Crystalline Polymers
Solid-State Structures of a Homologous Series of Mesogenic Aromatic-Aliphatic
Azomethine Ether Polymers
Copolymerlike Structures of Nematic Nitroimine Dimers
Simulation and Evaluation of Polymorphism in the Solid State of a Rigid Rod
Aramid
Calorimetric Investigation of the Glass Transition in Main-Chain Nematic
Polymers: Molecular Mass Dependence of the Heat Capacity Increment at the Glass
Transition
Liquid-Crystalline Polymers: A Unifying Thermodynamics-Based Scheme
Solubilities, Processabilities, and Head-to-Tail Polymerization of
Liquid-Crystalline Polymers, including First Super-Strong Polymers
Molecular Motion in the Homopolyester of 2-Hydroxybenzoic Acid
Effect of Shear History on the Rheological Behavior of Lyotropic Liquid Crystals
Shrinkage in Parts Molded from Thermotropic Liquid-Crystalline Polymers:Dependence upon Part Geometry and Filler Contents
Blending of Polymer Liquid Crystals with Engineering Polymers: The Importance of
Phase Diagrams
Novel Composites from Blends of Amorphous and Semi-crystalline Engineering
Thermoplastics with Liquid-Crystalline Polymers
Investigations into the Structure of Liquid-Crystalline Polymer Blends
Kinetics of Phase Segregation in Thermotropic Liquid-Crystalline Copolyester and
Polyether Imide Blends
Polymer-Dispersed Liquid Crystals
Current Topics in Liquid-Crystalline Polymers
Polyesters of 4,4'-Biphenyidicarboxylic Acid and Aliphatic Glycols for
High-Performance Plastics
59.

図書

図書
Yoshiharu Doi
出版情報: New York, N.Y. : VCH, c1990  ix, 156 p. ; 23 cm
所蔵情報: loading…
目次情報: 続きを見る
Introduction / Chapter 1:
Microbial Poly(3-hydroxybutyrate) / 1.1:
Microbial Poly(hydroxyalkanoates) / 1.2:
Environmentally Degradable Polyesters / 1.3:
References
Fermentation and Analysis of Microbial Polyesters / Chapter 2:
Fermentation Production / 2.1:
Poly(3-hydroxybutyrate) / 2.1.1:
Poly(hydroxyalkanoates) / 2.1.2:
Polymer Isolation / 2.2:
Solvent Extraction / 2.2.1:
Alkaline Hypochlorite Treatment / 2.2.2:
Enzyme Treatment / 2.2.3:
Analysis / 2.3:
Polyester Content of Cells / 2.3.1:
Composition of Copolymers / 2.3.2:
Molecular Weight? / 2.3.3:
Microorganisms and Poly(3-hydroxyalkanoates) / Chapter 3:
Poly(3-hydroxybutyrate) in Microorganisms / 3.1:
Functions of Poly(3-hydroxybutyrate) / 3.1.1:
Structure of Native P(3HB) Granules / 3.1.2:
Biosynthesis of Poly(3-hydroxyalkanoates) / 3.2:
Alcaligenes eutrophus / 3.2.1:
Pseudomonas oleovorans / 3.2.2:
Other Bacterial Strains / 3.2.3:
Molecular Structures of Poly(3-hydroxyalkanoates) / 3.3:
Poly(3-hydroxybutyrate-co-3-hydroxyalerate) / 3.3.1:
Poly(3-hydroxyalkanoates-co-3-hydroxy--chloroalkanoates) / 3.3.2:
Poly(3-hydroxyalkanoates) Metabolism / Chapter 4:
Pathways of Poly(3-hydroxybutyrate) Synthesis / 4.1:
Pathways of Poly(3-hydroxyalkanoates) Synthesis / 4.2:
Enzymology of Poly(3-hydroxyalkanoates) Synthesis / 4.3:
3-Ketothiolase / 4.3.1:
Acetoacetyl-CoA Reductase / 4.3.2:
P(3HB) Synthase / 4.3.3:
Pathways of P(3-hydroxybutyrate) Degradation / 4.4:
Cyclic Nature of Poly(3-hydroxyalkanoates) Metabolism / 4.5:
Replacement of P(3HB) by P(3HB-co-3HV) / 4.5.1:
Replacement of P(3HB-co-3HV) by P(3HB) / 4.5.2:
Application to PHA Fermentation / 4.5.3:
Poly(3-hydroxybutyrate-co-4-hydroxybutyrate) / Chapter 5:
Alcaligenes eutrophus and Carbon Substrates / 5.1:
Molecular Structure / 5.2:
Biosynthetic Pathway? / 5.3:
Structure and Properties of Poly(3-hydroxybutyrate) / Chapter 6:
Crystal Structure and Properties / 6.1:
Crystal Structure / 6.1.1:
Solid-State Properties / 6.1.2:
Solution Properties / 6.2:
Solid-State Properties of Copolyesters / Chapter 7:
Composition and Physical Properties / 7.1:
X-Ray Diffraction Analysis / 7.1.1:
Solid-State CP/MAS 13C-NMR Analysis / 7.1.2:
Mechanical Properties / 7.1.3:
Thermal Properties / 7.2:
Melting Temperatures / 7.2.1:
Glass-Transition Temperatures / 7.2.2:
Thermal Stability / 7.2.3:
Kinetics of Crystallization / 7.3:
Biodegradation of Microbial Polyesters / Chapter 8:
Extracellular P(3HB) Depolymerase / 8.1:
Pseudomonas lemoignei / 8.1.1:
Alcaligenes faecalis / 8.1.2:
Enzymatic Hydrolysis of Copolyesters / 8.2:
Simple Hydrolysis of Polyesters / 8.3:
Applications and Prospects / 8.4:
Environmentally Degradable Plastics / 8.4.1:
Medical Applications / 8.4.2:
Index
Introduction / Chapter 1:
Microbial Poly(3-hydroxybutyrate) / 1.1:
Microbial Poly(hydroxyalkanoates) / 1.2:
60.

図書

図書
edited by J.S. Byrnes and Jennifer L. Byrnes
出版情報: Dordrecht ; Boston : Kluwer Academic Publishers, c1990  x, 686 p. ; 25 cm
シリーズ名: NATO ASI series ; Ser. C . Mathematical and physical sciences ; v. 315
所蔵情報: loading…
61.

図書

図書
edited by David T. Dennis and David H. Turpin
出版情報: Harlow Essex, England : Longman Scientific & Technical, 1990  xi, 529 p. ; 25 cm
所蔵情報: loading…
62.

図書

図書
edited by Pierre Granger and Robin K. Harris
出版情報: Dordrecht : Kluwer Academic Publishers, 1990  ix, 476 p. ; 25 cm
シリーズ名: NATO ASI series ; Series C . Mathematical and physical sciences ; v. 322
所蔵情報: loading…
63.

図書

図書
editor, J. Mattay
出版情報: Berlin ; Tokyo : Springer-Verlag, c1990-<c1993 >  v. <1-5 > ; 23-25 cm
シリーズ名: Topics in current chemistry = Fortschritte der chemischen Forschung ; 156, 158, 159, 163, 168
所蔵情報: loading…
64.

図書

図書
Volkmar Brückner, Karl-Heinz Feller, Ulrich-Walter Grummt
出版情報: Amsterdam ; New York : Elsevier, 1990  xii, 244 p. ; 24 cm
シリーズ名: Studies in physical and theoretical chemistry ; 66
所蔵情報: loading…
65.

図書

図書
editors, M.F. Doerner ... [et al.]
出版情報: Pittsburgh, Pa. : Materials Research Society, c1990  xiii, 364 p. ; 24 cm
シリーズ名: Materials Research Society symposium proceedings ; v. 188
所蔵情報: loading…
66.

図書

図書
Wilfred D. Stein
出版情報: San Diego : Academic Press, 1990  xiv, 326 p. ; 24 cm
所蔵情報: loading…
目次情報: 続きを見る
Structural Basis of Movement across Cell Membranes
Simple Diffusion of Nonelectrolytes and Ions
Ion Channels across Cell Membranes
Carrier-Mediated Transport: Facilitated Diffusion
Coupling of Flows of Substrates: Antiporters and Symporters
Primary Active Transport Systems
The Regulation and Integration of Transport Systems
Appendixes: Single and Triple-Letter Codes for the Amino Acids
Fundamental Constants, Conversion Factors, and Some Useful Approximations
The Relation between the Permeability Coefficient Ps and the Half-Time t1/2 of Entry of a Permeant
Index
Structural Basis of Movement across Cell Membranes
Simple Diffusion of Nonelectrolytes and Ions
Ion Channels across Cell Membranes
67.

図書

図書
出版情報: Tokyo : Japan Scientific Societies Press, 1990  xvi, 192 p. ; 24 cm
シリーズ名: Advances in biophysics / edited by Masao Kotani ; Vol. 26, 1990
所蔵情報: loading…
68.

図書

図書
edited by James A. Anderson, Andras Pellionisz, and Edward Rosenfeld
出版情報: Cambridge, Mass. : MIT Press, c1990  xxviii, 727 p. ; 29 cm
シリーズ名: Neurocomputing ; 2
所蔵情報: loading…
目次情報: 続きを見る
General Introduction
(1890) Psychology (Briefer Course), New York: Holt, Chapter XVI, "Association," pp. 253-279 / William James1:
(1943) "A logical calculus of the ideas immanent in nervous activity," Bulletin of Mathematical Biophysics 5:115-133 / Warren S. McCulloch ; Walter Pitts2:
(1947) "How we know universals: the perception of auditory and visual forms," Bulletin of Mathematical Biophysics 9:127-147 / 3:
(1949) The Organization of Behavior, New York: Wiley, Introduction and Chapter 4, "The first stage of perception: growth of the assembly," pp. xi-xix, 60-78 / Donald O.Hebb4:
(1950) "In search of the engram," Society of Experimental Biology Symposium, No. 4: Psychological Mechanisms in Animal Behavior, Cambridge: Cambridge University Press, pp. 454-455, 468-473, 477-480 / K. S. Lashley5:
(1956) "Tests on a cell assembly theory of the action of the brain, using a large digital computer," IRE Transactions on Information Theory IT-2: 80-93 / N. Rochester ; J. H. Holland ; L. H. Habit ; W. L. Duda6:
(1958) The Computer and the Brain, New Haven: Yale University Press, pp. 66-82 / John von Neumann7:
(1958) "The perceptron: a probabilistic model for information storage and organization in the brain," Psychological Review, 65:386-408 / F. Rosenblatt8:
(1958) "Pandemonium: a paradigm for learning," Mechanisation of Thought Processes: Proceedings of a Symposium Held at the National Physical Laboratory, November 1958, London: HMSO, pp. 513-526 / O. G. Selfridge9:
(1960) "Adaptive switching circuits," 1960 IRE WESCON Convention Record, New York: IRE, pp. 96-104 / Bernard Widrow ; Marcian E. Hoff10:
(1962) "The Perceptron: a model for brain functioning. I," Reviews of Modern Physics 34:123-135 / H. D. Block11:
(1969) "Non-holographic associative memory," Nature 222:960-962 / D. J. Willshaw ; O. P. Buneman ; H. C. Longuet-Higgins12:
(1969) Perceptrons, Cambridge, MA: MIT Press, Introduction, pp. 1-20, and p. 73 (figure 5.1) / Marvin Minsky ; Seymour Papert13:
(1972) "Correlation matrix memories," IEEE Transactions on Computers C-21: 353-359.(1972) / Teuvo Kohonen14, 15:
"A simple neural network generating an interactive memory," Mathematical Biosciences 14:197-220 / James A. Anderson
(1973) "A possible organization of animal memory and learning," Proceedings of the Nobel Symposium on Collective Properties of Physical Systems, B. Lundquist and S. Lundquist (Eds.), New York: Academic Press, pp. 252-264 / L. N. Cooper16:
(1973) "Self-organization of orientation sensitive cells in the striate cortex," Kybernetik 14:85-100 / Chr. von der Malsburg17:
(1975) "A statistical theory of short and long term memory," Behavioural Biology 14:115-133 / W. A. Little ; Gordon L. Shaw18:
(1976) "Adaptive pattern classification and universal recoding: I. Parallel development and coding of neural feature detectors," Biological Cybernetics 23:121-134 / S. Grossberg19:
(1976) "Cooperative computation of stereo disparity," Science 194:283-287 / D. Marr ; T. Poggio20:
(1977) "Neural theory of association and concept-formation," Biological Cybernetics 26:175-185 / S.-I. Amari21:
(1977) "Distinctive features, categorical perceptron, and probability learning: some applications of a neural model," Psychological Review 84:413-451 / Jack W. Silverstein ; Stephen A. Ritz ; RAndall S. Jones22:
(1978) "The response of the Limulus retina to moving stimuli: a prediction by Fourier synthesis," Journal of General Psychology 72:129-154, 162-166 / Scott E. Brodie ; Bruce W. Knight ; Floyd Ratliff23:
(1980) "How does a brain build a cognitive code?" Psychological Review 87:1-51 / Stephen Grossberg24:
(1981) "An interactive activation model of context effects in letter perception: Part 1. An account of basic findings," Psychological Review, 88:375-407 / James L. McClelland ; David E. Rumelhart25:
(1982) "Theory for the development of neuron selectivity: orientation specificity and binocular interaction in visual cortex," Journal of Neuroscience 2:32-48 / Elie L. Bienenstock ; Leon N. Cooper ; Paul W. Munro26:
(1982) "Neural networks and physical systems with emergent collective computational abilities," Proceedings of the National Academy of Sciences 79:2554-2558 / J. J. Hopfield27:
(1982) Vision, San Francisco: W. H. Freeman, pp. 19-38, 54-61 / David Marr28:
(1982) "Connectionist models and their properties," Cognitive Science 6:205-254 / J. A. Feldman ; D. H. Ballard29:
(1982) "Self-organized formation of topologically correct feature maps," Biological Cybernetics 43:59-69 / 30:
(1983) "Neocognitron: a neural network model for a mechanism of visual pattern recognition," IEEE Transactions on Systems, Man, and Cybernetics SMC-13:826-834 / Kunihiko Fukushima ; Sei Miyake ; Takayuki Ito31:
(1983) "Neuronlike adaptive elements that can solve difficult learning control problems," IEEE Transactions on Systems, Man, and Cybernetics SMC-13:834-846 / Andrew G. Barto ; Richard S. Sutton ; Charles W. Anderson32:
(1983) "Optimization of simulated annealing," Science 220:671-680 / S. Kirkpatrick ; C. D. Gelatt, Jr. ; M. P. Vecchi33:
(1984) "Function of the thalamic reticular complex: the searchlight hypothesis," Proceedings of the National Academy of Sciences 81:4586-4590 / Francis Click34:
(1984) "Neurons with graded response have collective computational properties like those of two-state neurons," Proceedings of the National Academy of Sciences 81:3088-3092 / 35:
(1984) "Theory of categorization based on distributed memory storage," Journal of Experimental Psychology: Learning, Memory, and Cognition 10:616-637 / Andrew G. Knapp36:
(1984) "Stochastic relaxation, Gibbs distributions, and the Bayesian restoration of images," IEEE Transactions on Pattern Analysis and Machine Intelligence PAMI-6:721-741 / Stuart Geman ; Donald Geman37:
(1985) "A learning algorithm for Boltzmann machines," Cognitive Science 9:147-169 / David H. Ackley ; Geoffrey E. Hinton ; Terrence J. Sejnowski38:
(1985) "Optical implementation of the Hopfield model," Applied Optics 24:1469-1475 / Nabil H. Farhat ; Demetri Psalitis ; Aluizio Prata ; Eung Pake39:
(1986) "NETtalk: a parallel network that learns to read aloud," The Johns Hopkins University Electrical Engineering and Computer Science Technical Report JHU/EECS-86/01, 32 pp / Charles R. Rosenberg40:
(1986) "Learning internal representations by error propogation," Parallel Distributed Processing: Explorations in the Microstructures of Cognition, Vol. I, D. E. Rumelhart and J. L. McClelland (Eds.) Cambridge, MA: MIT Press, pp. 318-362.(1986) / D. E. Rumelhart ; G. E. Hinton ; R. J. Williams41, 42:
"Learning representations by back-propogating errors," Nature 323:533-536 / Ronald J. Williams
(1987) "Real-time visual computations using analog CMOS proceeding arrays," Advanced Research in VLSI: Proceedings of the 1987 Stanford Conference, P. Losleben (Ed.), Cambridge, MA: MIT Press, pp. 295-312. / Massimo A. Sivilotti ; Michelle A. Mahowald ; Carver A. Mead43:
Afterword
Name Index
Subject Index
General Introduction
(1890) Psychology (Briefer Course), New York: Holt, Chapter XVI, "Association," pp. 253-279 / William James1:
(1943) "A logical calculus of the ideas immanent in nervous activity," Bulletin of Mathematical Biophysics 5:115-133 / Warren S. McCulloch ; Walter Pitts2:
69.

図書

図書
Jacques des Cloizeaux and Gérard Jannink ; translated from the original French text by J. des Cloizeaux, with the collaboration of G. Jannink
出版情報: Oxford : Clarendon Press , New York : Oxford University Press, 1990  xlvi, 896 p. ; 24 cm
所蔵情報: loading…
目次情報: 続きを見る
Polymers and Polymer Solutions / 1:
General Description of Long Chains, Universality, Critical Phenomena, and Scaling Laws / 2:
Mathematical Models of Chains / 3:
Computer Experiments / 4:
Osmotic Pressure and Density / 5:
Radiation Scattering / 6:
Study of the Structure of a Solution by Small-Angle Scattering / 7:
Repulsive Chains--Old Theories / 8:
The Grand Canonical Formalism / 9:
Standard Continuous Model and Perturbation Calculations / 10:
Relations Between Chain Theory and Field Theory: Laplace-de Gennes Transformation / 11:
Renormalization and Criticality / 12:
Polymers in Solution in Good Solvents: Theoretical Results / 13:
Partially Attractive Chains: Theoretical Results / 14:
Polymers in Good Solvents: Experimental Results / 15:
Partially Attractive Chains: Experimental Results / 16:
Polymers and Polymer Solutions / 1:
General Description of Long Chains, Universality, Critical Phenomena, and Scaling Laws / 2:
Mathematical Models of Chains / 3:
70.

図書

図書
M. Sekine, Y. H. Mao
出版情報: London : Peter Peregrinus, 1990  xii, 190 p. ; 24 cm
シリーズ名: IEE radar, sonar, navigation and avionics series ; v. 3
所蔵情報: loading…
71.

図書

図書
edited by Yavuz İmamoğlu, Birgül Zümreoğlu-Karan, and Allan J. Amass
出版情報: Dordrecht : Kluwer, c1990  xvii, 571 p. ; 25 cm
シリーズ名: NATO ASI series ; Series C, Mathematical and physical sciences ; vol.326
所蔵情報: loading…
72.

図書

図書
edited by Giuseppe S. Buja, Hiroyuki Fujita, Kouhei Ohnishi
出版情報: 東京 : 日刊工業新聞社, c1990  viii, 138 p. ; 31 cm
所蔵情報: loading…
73.

図書

図書
by D.W. van Krevelen
出版情報: Amsterdam ; Tokyo : Elsevier, 1990  xxii, 875 p. ; 25 cm
所蔵情報: loading…
74.

図書

図書
Klaus Hartmann and Klaus Kaplick
出版情報: Amsterdam ; Tokyo : Elsevier, 1990  234 p. ; 25 cm
シリーズ名: Computer-aided chemical engineering ; 4
所蔵情報: loading…
75.

図書

図書
edited by J.W. Finley, S.J. Schmidt, and A.S. Serianni
出版情報: New York : Plenum Press, c1990  x, 515 p. ; 26 cm
シリーズ名: Basic life sciences ; v. 56
所蔵情報: loading…
76.

図書

図書
edited by John E.G. McCarthy, Mick F. Tuite
出版情報: Berlin ; New York ; Tokyo : Springer-Verlag, c1990  xix, 652 p. ; 25 cm
シリーズ名: NATO ASI series ; Series H . Cell Biology ; vol. 49
所蔵情報: loading…
77.

図書

図書
John H. Bickford
出版情報: New York : M. Dekker, c1990  x, 443 p. ; 24 cm
シリーズ名: Mechanical engineering ; 13
所蔵情報: loading…
78.

図書

図書
Aitken, Alastair, 1947-
出版情報: London : Horwood, 1990  167p. ; 25 cm.
シリーズ名: Ellis Horwood series in biochemistry and biotechnology
所蔵情報: loading…
79.

図書

図書
Paul D. Anderson
出版情報: Boston : Jones and Bartlett, c1990  x, 288 p. ; 28 cm
シリーズ名: The Jones and Bartlett series in biology
所蔵情報: loading…
80.

図書

図書
逢坂哲彌, 小山昇編
出版情報: 東京 : 講談社, 1990.1  x, 283p ; 22cm
シリーズ名: 電気化学法
所蔵情報: loading…
81.

図書

図書
阿部勝征著
出版情報: 東京 : 読売新聞社, 1990.2  227p ; 20cm
シリーズ名: 読売科学選書 ; 25
所蔵情報: loading…
82.

図書

図書
菊池豊彦著
出版情報: 東京 : オーム社, 1990.1  iv, 114p ; 21cm
所蔵情報: loading…
83.

図書

図書
D.A.ノーマン著 ; 野島久雄訳
出版情報: 東京 : 新曜社, 1990.1  xix, 403, 24p ; 20cm
シリーズ名: 新曜社認知科学選書
所蔵情報: loading…
84.

図書

図書
石田晴久, 鷹野澄著
出版情報: 東京 : 共立出版, 1990.1  10, 249p ; 22cm
シリーズ名: OSシリーズ / 石田晴久, 土居範久編集 ; 第5巻
所蔵情報: loading…
85.

図書

図書
杉原寛著
出版情報: 東京 : 日刊工業新聞社, 1990.1  199p ; 19cm
所蔵情報: loading…
86.

図書

図書
氏家良博著
出版情報: 東京 : 東海大学出版会, 1990.1  6,128p ; 21cm
所蔵情報: loading…
87.

図書

図書
人工知能学会編
出版情報: 東京 : オーム社, 1990.1  vi, 1085p ; 27cm
所蔵情報: loading…
88.

図書

図書
大槻義彦, 青野修共著
出版情報: 東京 : 培風館, 1990.1  vii, 205p ; 21cm
シリーズ名: 教養の物理シリーズ / 大槻義彦, 青野修編集 ; 3
所蔵情報: loading…
89.

図書

図書
樋口禎一 [ほか] 共著
出版情報: 東京 : 培風館, 1990.1  iv, 183p ; 21cm
所蔵情報: loading…
90.

図書

図書
兵働務, 米田裕彦共著
出版情報: 東京 : パワー社, 1990.1  v, 110p ; 21cm
所蔵情報: loading…
91.

図書

図書
石橋幸男著
出版情報: 東京 : 培風館, 1990.1  x, 306p ; 22cm
シリーズ名: 電子・情報工学講座 ; 4
所蔵情報: loading…
92.

図書

図書
宮崎利夫編
出版情報: 東京 : 朝倉書店, 1990.1  vii, 213p ; 22cm
所蔵情報: loading…
93.

図書

図書
スティーヴン・J・グールド著 ; 渡辺政隆訳
出版情報: 東京 : 工作舎, 1990.1  277p ; 22cm
所蔵情報: loading…
94.

図書

図書
浅野朗著
出版情報: 東京 : 講談社, 1990.2  168p ; 22cm
所蔵情報: loading…
95.

図書

図書
岡田吉美, 池田穣衛編集
出版情報: 東京 : 丸善, 1990.2  xii, 292, 図版 [2] p ; 22cm
シリーズ名: シリーズ分子生物学の進歩 / 日本分子生物学会編 ; 13
所蔵情報: loading…
96.

図書

図書
犬塚直夫著
出版情報: 東京 : 共立出版, 1990.1  vi, 126p ; 19cm
シリーズ名: 表面・薄膜分子設計シリーズ / 日本表面科学会編 ; 10
所蔵情報: loading…
97.

図書

図書
安居院猛, 中嶋正之, 永江孝規共著
出版情報: 東京 : 工学社, 1990.2  180p, 図版2枚 ; 21cm
シリーズ名: 工学選書 ; 10
所蔵情報: loading…
98.

図書

図書
武田進著
出版情報: 東京 : 東京電機大学出版局, 1990.1  vi, 193p ; 22cm
シリーズ名: 理工学講座
所蔵情報: loading…
99.

図書

図書
村田製作所編
出版情報: 東京 : 丸善, 1990.1  xvii, 457p ; 22cm
所蔵情報: loading…
100.

図書

図書
根井正利著 ; 五條堀孝, 斎藤成也共訳
出版情報: 東京 : 培風館, 1990.2  vii, 433p ; 22cm
所蔵情報: loading…
文献の複写および貸借の依頼を行う
 文献複写・貸借依頼