close
1.

図書

図書
Alexander A. Levin and Pavel N. D'yachkov
出版情報: London ; New York : Taylor & Francis, c2002  xiv, 271 p. ; 24 cm
所蔵情報: loading…
2.

図書

図書
George R. Newkome, Charles N. Moorefields, Fritz Vögtle
出版情報: Weinheim : Wiley-VCH, c2001  xii, 623 p. ; 31 cm
所蔵情報: loading…
3.

図書

図書
editors, Daniel A. Jelski, Thomas F. George
出版情報: Singapore ; New Jersey ; London : World Scientific, c1999  vii, 455 p. ; 23 cm
所蔵情報: loading…
4.

図書

図書
volume editor, J.G. Hilborn ; with contributions by P. Dubois ... [et al.]
出版情報: Berlin ; Tokyo : Springer-Verlag, c1999  viii, 264 p. ; 25 cm
シリーズ名: Advances in polymer science ; 147
所蔵情報: loading…
5.

図書

図書
Michael Griebel, Stephan Knapek, Gerhard Zumbusch
出版情報: Berlin : Springer, c2007  xi, 470 p. ; 24 cm
シリーズ名: Texts in computational science and engineering ; 5
所蔵情報: loading…
目次情報: 続きを見る
Computer Simulation - a Key Technology / 1:
From the Schrodinger Equation to Molecular Dynamics / 2:
The Schrodinger Equation / 2.1:
A Derivation of Classical Molecular Dynamics / 2.2:
TDSCF Approach and Ehrenfest Molecular Dynamics / 2.2.1:
Expansion in the Adiabatic Basis / 2.2.2:
Restriction to the Ground State / 2.2.3:
Approximation of the Potential Energy Hypersurface / 2.2.4:
An Outlook on Methods of Ab Initio Molecular Dynamics / 2.3:
The Linked Cell Method for Short-Range Potentials / 3:
Time Discretization - the Stormer-Verlet Method / 3.1:
Implementation of the Basic Algorithm / 3.2:
The Cutoff Radius / 3.3:
The Linked Cell Method / 3.4:
Implementation of the Linked Cell Method / 3.5:
First Application Examples and Extensions / 3.6:
Collision of Two Bodies I / 3.6.1:
Collision of Two Bodies II / 3.6.2:
Density Gradient / 3.6.3:
Rayleigh-Taylor Instability / 3.6.4:
Rayleigh-Benard Convection / 3.6.5:
Surface Waves in Granular Materials / 3.6.6:
Thermostats, Ensembles, and Applications / 3.7:
Thermostats and Equilibration / 3.7.1:
Statistical Mechanics and Thermodynamic Quantities / 3.7.2:
Phase Transition of Argon in the NVT Ensemble / 3.7.3:
The Parrinello-Rahman Method / 3.7.4:
Phase Transition of Argon in the NPT Ensemble / 3.7.5:
Parallelization / 4:
Parallel Computers and Parallelization Strategies / 4.1:
Domain Decomposition for the Linked Cell Method / 4.2:
Implementation / 4.3:
Performance Measurements and Benchmarks / 4.4:
Application Examples / 4.5:
Collision of Two Bodies / 4.5.1:
Extensions to More Complex Potentials and Molecules / 4.5.2:
Many-Body Potentials / 5.1:
Cracks in Metals - Finnis-Sinclair Potential / 5.1.1:
Phase Transition in Metals - EAM Potential / 5.1.2:
Fullerenes and Nanotubes - Brenner Potential / 5.1.3:
Potentials with Fixed Bond Structures / 5.2:
Membranes and Minimal Surfaces / 5.2.1:
Systems of Linear Molecules / 5.2.2:
Outlook to More Complex Molecules / 5.2.3:
Time Integration Methods / 6:
Errors of the Time Integration / 6.1:
Symplectic Methods / 6.2:
Multiple Time Step Methods - the Impulse Method / 6.3:
Constraints - the RATTLE Algorithm / 6.4:
Mesh-Based Methods for Long-Range Potentials / 7:
Solution of the Potential Equation / 7.1:
Boundary Conditions / 7.1.1:
Potential Equation and Potential Decomposition / 7.1.2:
Decomposition of the Potential Energy and of the Forces / 7.1.3:
Short-Range and Long-Range Energy and Force Terms / 7.2:
Short-Range Terms - Linked Cell Method / 7.2.1:
Long-Range Terms - Fast Poisson Solvers / 7.2.2:
Some Variants / 7.2.3:
Smooth Particle-Mesh Ewald Method (SPME) / 7.3:
Short-Range Terms / 7.3.1:
Long-Range Terms / 7.3.2:
Implementation of the SPME method / 7.3.3:
Application Examples and Extensions / 7.4:
Rayleigh-Taylor Instability with Coulomb Potential / 7.4.1:
Phase Transition in Ionic Microcrystals / 7.4.2:
Water as a Molecular System / 7.4.3:
Parallelization of the SPME Method / 7.5:
Example Application: Structure of the Universe / 7.5.2:
Tree Algorithms for Long-Range Potentials / 8:
Series Expansion of the Potential / 8.1:
Tree Structures for the Decomposition of the Far Field / 8.2:
Particle-Cluster Interactions and the Barnes-Hut Method / 8.3:
Method / 8.3.1:
Applications from Astrophysics / 8.3.2:
Parallel Tree Methods / 8.4:
An Implementation with Keys / 8.4.1:
Dynamical Load Balancing / 8.4.2:
Data Distribution with Space-Filling Curves / 8.4.3:
Applications / 8.4.4:
Methods of Higher Order / 8.5:
Cluster-Cluster Interactions and the Fast Multipole Method / 8.5.1:
Error Estimate / 8.6.1:
Comparisons and Outlook / 8.6.4:
Applications from Biochemistry and Biophysics / 9:
Bovine Pancreatic Trypsin Inhibitor / 9.1:
Membranes / 9.2:
Peptides and Proteins / 9.3:
Protein-Ligand Complex and Bonding / 9.4:
Prospects / 10:
Appendix / A:
Newton's, Hamilton's, and Euler-Lagrange's Equations / A.1:
Suggestions for Coding and Visualization / A.2:
Parallelization by MPI / A.3:
Maxwell-Boltzmann Distribution / A.4:
Parameters / A.5:
References
Index
Computer Simulation - a Key Technology / 1:
From the Schrodinger Equation to Molecular Dynamics / 2:
The Schrodinger Equation / 2.1:
6.

図書

図書
volume editor: B. Meunier ; with contributions by W. Adam ... [et al.]
出版情報: Berlin ; Heidelberg ; New York : Springer, c2000  viii, 323 p. ; 24 cm
シリーズ名: Structure and bonding ; 97
所蔵情報: loading…
目次情報: 続きを見る
Active Iron-Oxo and Iron-Peroxo Species in Cytochromes P450 and Peroxidases; Oxo-Hydroxo Tautomerism with Water-Soluble Metalloporphyrins / B. Meunier ; J. Bernadou
Nucleophilicity of Iron-Peroxo Porphyrin Complexes / D.L. Wertz ; J.S. Valentine
Characterization of High-Valent Oxo-Metalloporphyrins / Y. Watanabe ; H. Fujii
Characterization, Orbital Description, and Reactivity Patterns of Transition-Metal Oxo Species in the Gas Phase / D. Schröder ; H. Schwarz ; S. Shaik
Quantum Chemical Studies on Metal-Oxo Species Related to the Mechanisms of Methane Monooxygenase and Photosynthetic Oxygen Evolution / P.E.M. Siegbahn ; R.H. Crabtree
Characterization and Properties of Non-Heme Iron Peroxo Complexes / J.-J. Girerd ; F. Banse ; A.J. Simaan
Copper-Dioxygen and Copper-Oxo Species Relevant to Copper Oxygenases and Oxidases / A.G. Blackman ; W.B. Tolman
Rhenium-Oxo and Rhenium-Peroxo Complexes in Catalytic Oxidations / F.E. KEhn ; W.A. Herrmann
Structure, Reactivity, and Selectivity of Metal-Peroxo Complexes Versus Dioxiranes / W. Adam ; C.M. Mitchell ; C.R. Saha-Möller ; O. Weichhold
Nature of Activated Bleomycin / R.M. Burger
Author Index Volumes 1±97
Active Iron-Oxo and Iron-Peroxo Species in Cytochromes P450 and Peroxidases; Oxo-Hydroxo Tautomerism with Water-Soluble Metalloporphyrins / B. Meunier ; J. Bernadou
Nucleophilicity of Iron-Peroxo Porphyrin Complexes / D.L. Wertz ; J.S. Valentine
Characterization of High-Valent Oxo-Metalloporphyrins / Y. Watanabe ; H. Fujii
7.

図書

図書
edited by James Devillers and Alexandru T. Balaban
出版情報: Amsterdam : Gordon and Breach Science Publishers, c1999  x, 811 p. ; 24cm
所蔵情報: loading…
目次情報: 続きを見る
No-Free-Lunch Molecular Descriptor in QSAR and QSPAR / 1:
The Graph Description of Chemical Structures / 2:
Matrices and Structural Descriptors Computed from Molecular Graph Distances / 3:
Molecular Connectivity Chi Indices for Database Analysis and Structure-Property Modeling / 4:
Novel Strategies in the Search of Topological Indices / 5:
The Electrotopological State: Structure Modeling for QSAR and Database Analysis / 6:
Autocorrelation Descriptors for Modeling (Eco)Toxicological Endpoints 8 / 7:
No-Free-Lunch Molecular Descriptor in QSAR and QSPAR / 1:
The Graph Description of Chemical Structures / 2:
Matrices and Structural Descriptors Computed from Molecular Graph Distances / 3:
8.

図書

図書
volume editor: M. Fujita ; with contributions by I. Bernt ... [et al.]
出版情報: Berlin ; Heidelberg ; New York : Springer, c2000  254 p. ; 24 cm
シリーズ名: Structure and bonding ; 96
所蔵情報: loading…
目次情報: 続きを見る
Organic Assemblies / Part I:
The Utilization of Persistent H-Bonding Motifs in the Self-Assembly of Supramolecular Architectures / M.J. Krische ; J.-M. Lehn
Controlling Hydrogen Bonding: From Molecular Recognition to Organogelation / R.E. MelAndez ; A.J. Carr ; B.R. Linton ; A.D. Hamilton
Heteroaromatic Modules for Self-Assembly Using Multiple Hydrogen Bonds / S.C. Zimmerman ; P.S. Corbin
Hydrogen-Bonded Liquid Crystals: Molecular Self-Assembly for Dynamically Functional Materials / T. Kato
Inorganic Assemblies / Part II:
Synergistic Effect of Serendipity and Rational Design in Supramolecular Chemistry / R.W. Saalfrank ; E. Uller ; B. Demleitner ; I. Bernt
Molecular Paneling Through Metal-Directed Self-Assembly / M. Fujita
Pythagorean Harmony in the World of Metal {Mo11} Oxygen Clusters of the Type: Giant Wheels and Spheres both Based on a Pentagonal Type Unit / A. Möller ; P. Kögerler ; H. Bögge
Author Index Volumes 1±96
Organic Assemblies / Part I:
The Utilization of Persistent H-Bonding Motifs in the Self-Assembly of Supramolecular Architectures / M.J. Krische ; J.-M. Lehn
Controlling Hydrogen Bonding: From Molecular Recognition to Organogelation / R.E. MelAndez ; A.J. Carr ; B.R. Linton ; A.D. Hamilton
9.

図書

図書
日本化学会編
出版情報: 東京 : 学会出版センター, 1983.5  vi, 199p ; 26cm
シリーズ名: 化学総説 ; No.40
所蔵情報: loading…
10.

図書

図書
edited by Edward C. Lim, K. Keith Innes
出版情報: San Diego ; Tokyo : Academic Press, c1988  vii, 247 p. ; 24 cm
シリーズ名: Excited states / edited by Edward C. Lim ; v. 7
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