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1.

図書

図書
Frank Jensen
出版情報: Chichester ; New York : Wiley, c1999  xvi, 429 p. ; 25 cm
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目次情報: 続きを見る
Preface to the First Edition
Preface to the Second Edition
Introduction / 1:
Force Field Methods / 2:
Electronic Structure Methods: Independent-Particle Models / 3:
Electron Correlation Methods / 4:
Basis Sets / 5:
Density Functional Methods / 6:
Valence Bond Methods / 7:
Relativistic Methods / 8:
Wave Function Analysis / 9:
Molecular Properties / 10:
Illustrating the Concepts / 11:
Optimization Techniques / 12:
Statistical Mechanics and Transition State Theory / 13:
Simulation Techniques / 14:
Qualitative Theories / 15:
Mathematical Methods / 16:
Statistics and QSAR / 17:
Concluding Remarks / 18:
Notation / Appendix A:
The Variational Principle / Appendix B:
The Hohenberg-Kohn Theorems / B.2:
The Adiabatic Connection Formula / B.3:
Atomic Units / Appendix C:
Z-Matrix Construction / Appendix D:
Index
Preface to the First Edition
Preface to the Second Edition
Introduction / 1:
2.

図書

図書
Walter G. Rothschild
出版情報: New York : Wiley, c1998  x, 231 p. ; 25 cm
シリーズ名: A Wiley-Interscience publication
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Theoretical Outline
Fractal Surface Aspects of Adsorption and Permeability
Fractality in Aggregation and Growth
Diffusion and Reactions
Spectroscopy of Fractal Systems
Chemical Degradation
Special Fractal Topics in Chemistry
Fractality and Its Measurements
Appendices
Glossaries
Notes and References
Indexes
Theoretical Outline
Fractal Surface Aspects of Adsorption and Permeability
Fractality in Aggregation and Growth
3.

図書

図書
Shoon K. Kim
出版情報: Cambridge : Cambridge University Press, 1999  xvi, 492 p. ; 26 cm
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目次情報: 続きを見る
Preface
List of symbols
Linear transformations / 1:
Theory of matrix transformations / 2:
Elements of abstract group theory / 3:
Unitary and orthogonal groups / 4:
The point groups of finite order / 5:
Theory of group representations / 6:
Construction of symmetry adapted linear combinations based on the correspondence theorem / 7:
Subduced and induced representations / 8:
Elements of continuous groups / 9:
The representations of the rotation group / 10:
Single- and double-valued representations of point groups / 11:
Projective representations / 12:
230 space groups / 13:
The representations of space groups / 14:
The unirreps of the space groups to energy bands and vibrational modes of crystals / 15:
Time reversal, antiunitary point groups and their core presentations / 16:
Antiunitary space groups and their core presentations / 17:
Character tables for the crystal point groups / Appendix:
References
Preface
List of symbols
Linear transformations / 1:
4.

図書

図書
Committee on Mathematical Challenges from Computational Chemistry, Board on Mathematical Sciences and Board on Chemical Sciences and Technology, Commission on Physical Sciences, Mathematics, and Applications, National Research Council
出版情報: Washington, D.C. : National Academy Press, 1995  xi, 131 p. ; 28 cm
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5.

図書

図書
M.H. Everdell
出版情報: London ; New York : Academic Press, 1975  xxii, 305 p. ; 24 cm
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6.

図書

図書
Neal Madras, Gordon Slade
出版情報: Boston : Birkhäuser, c1993  xiv, 425 p. ; 25 cm
シリーズ名: Probability and its applications
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7.

図書

図書
by P.D. Lark, B.R. Craven, and R.C.L. Bosworth
出版情報: London ; New York : Pergamon Press, c1968  xi, 379 p. ; 23 cm
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8.

図書

図書
edited by Douglas Henderson, Henry Eyring and Wilhelm Jost
出版情報: New York : Academic Press, 1975  2 v. (xxiv, 564, xx, 565-1151) ; 24 cm
シリーズ名: Physical chemistry : an advanced treatise ; v. 11
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9.

図書

図書
by Henry Margenau, George Moseley Murphy
出版情報: Huntington, N.Y. : R. E. Krieger Pub. Co., 1976, c1956  xiv, 604 p. ; 24 cm
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10.

図書

図書
Frank Jensen
出版情報: Chichester, England : John Wiley & Sons, c2007  xx, 599 p. ; 25 cm
所蔵情報: loading…
目次情報: 続きを見る
Preface to the First Edition
Preface to the Second Edition
Introduction / 1:
Force Field Methods / 2:
Electronic Structure Methods: Independent-Particle Models / 3:
Electron Correlation Methods / 4:
Basis Sets / 5:
Density Functional Methods / 6:
Valence Bond Methods / 7:
Relativistic Methods / 8:
Wave Function Analysis / 9:
Molecular Properties / 10:
Illustrating the Concepts / 11:
Optimization Techniques / 12:
Statistical Mechanics and Transition State Theory / 13:
Simulation Techniques / 14:
Qualitative Theories / 15:
Mathematical Methods / 16:
Statistics and QSAR / 17:
Concluding Remarks / 18:
Notation / Appendix A:
The Variational Principle / Appendix B:
The Hohenberg-Kohn Theorems / B.2:
The Adiabatic Connection Formula / B.3:
Atomic Units / Appendix C:
Z-Matrix Construction / Appendix D:
Index
Preface to the First Edition
Preface to the Second Edition
Introduction / 1:
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