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1.

電子ブック

EB
Martin J. Field
出版情報: Cambridge University Press Online Books , 2007
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目次情報: 続きを見る
Preface to the first edition
Preface to the second edition
Preliminaries / 1:
Introduction / 1.1:
Python / 1.2:
Object-oriented programming / 1.3:
The pDynamo library / 1.4:
Notation and units / 1.5:
Chemical models and representations / 2:
The System class / 2.1:
Example 1 / 2.3:
Common molecular representations / 2.4:
Example 2 / 2.5:
Coordinates and coordinate manipulations / 3:
Connectivity / 3.1:
Internal coordinates / 3.3:
Example 3 / 3.4:
Miscellaneous transformations / 3.5:
Superimposing structures / 3.6:
Example 4 / 3.7:
Quantum chemical models / 4:
The Born-Oppenheimer approximation / 4.1:
Strategies for obtaining energies on a potential energy surface / 4.3:
Molecular orbital methods / 4.4:
The Hartree-Fock approximation / 4.5:
Analysis of the charge density / 4.6:
Example 5 / 4.7:
Derivatives of the potential energy / 4.8:
Example 6 / 4.9:
Molecular mechanics / 5:
Typical empirical energy functions / 5.1:
Calculating a molecular mechanics energy / 5.3:
Example 7 / 5.4:
Parametrizing potential energy functions / 5.5:
Soft constraints / 5.6:
Hybrid potentials / 6:
Combining QC and MM potentials / 6.1:
Example 8 / 6.3:
Covalent bonds between QC and MM atoms / 6.4:
Example 9 / 6.5:
Finding stationary points and reaction paths on potential energy surfaces / 7:
Exploring potential energy surfaces / 7.1:
Locating minima / 7.3:
Example 10 / 7.4:
Locating saddle points / 7.5:
Example 11 / 7.6:
Following reaction paths / 7.7:
Example 12 / 7.8:
Determining complete reaction paths / 7.9:
Example 13 / 7.10:
Normal mode analysis / 8:
Calculation of the normal modes / 8.1:
Rotational and translational modes / 8.3:
Generating normal mode trajectories / 8.4:
Example 14 / 8.5:
Calculation of thermodynamic quantities / 8.6:
Example 15 / 8.7:
Molecular dynamics simulations I / 9:
Molecular dynamics / 9.1:
Example 16 / 9.3:
Trajectory analysis / 9.4:
Example 17 / 9.5:
Simulated annealing / 9.6:
Example 18 / 9.7:
More on non-bonding interactions / 10:
Cutoff methods for the calculation of non-bonding interactions / 10.1:
Example 19 / 10.3:
Including an environment / 10.4:
Periodic boundary conditions / 10.5:
Example 20 / 10.6:
Ewald summation techniques / 10.7:
Fast methods for the evaluation of non-bonding interactions / 10.8:
Molecular dynamics simulations II / 11:
Analysis of molecular dynamics trajectories / 11.1:
Example 21 / 11.3:
Temperature and pressure control in molecular dynamics simulations / 11.4:
Example 22 / 11.5:
Calculating free energies: umbrella sampling / 11.6:
Examples 23 and 24 / 11.7:
Speeding up simulations / 11.8:
Monte Carlo simulations / 12:
The Metropolis Monte Carlo method / 12.1:
Monte Carlo simulations of molecules / 12.3:
Example 25 / 12.4:
Calculating free energies: statistical perturbation theory / 12.5:
Example 26 / 12.6:
Mathematical appendix / Appendix 1:
The eigenvalues and eigenvectors of a matrix / A2.1:
The method of Lagrange multipliers / A2.2:
Solvent boxes and solvated molecules / Appendix 3:
Example 27 / A3.1:
Example 28 / A3.2:
Bibliography
Author index
Subject index
Preface to the first edition
Preface to the second edition
Preliminaries / 1:
2.

電子ブック

EB
Donald D. Fitts
出版情報: Cambridge University Press Online Books , Cambridge : Cambridge University Press, 1999
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目次情報: 続きを見る
The wave function / 1:
Schrödinger wave mechanics / 2:
General principles of quantum theory / 3:
Harmonic oscillator / 4:
Angular momentum / 5:
Hydrogen atom / 6:
Spin / 7:
Systems of identical particles / 8:
Approximation methods / 9:
Molecular structure / 10:
Mathematical formulas / Appendix A:
Fourier series and Fourier integral / Appendix B:
Dirac delta function / Appendix C:
Mermite polynomials / Appendix D:
Legendre and associated Legendre polynomials / Appendix E:
Laguerre and associated Laguerre polnomials / Appendix F:
Series solutions of differential equations / Appendix G:
Recurrence relation for hydrogen-atom expectation values / Appendix H:
Matrices / Appendix I:
Evaluation of two-electron interaction integral / Appendix J:
The wave function / 1:
Schrödinger wave mechanics / 2:
General principles of quantum theory / 3:
3.

電子ジャーナル

EJ
出版情報: JSTOR Life Sciences Collection , The Royal Society
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4.

電子ジャーナル

EJ
出版情報: JSTOR Life Sciences Collection , London : Printed by Richard Taylor
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5.

電子ジャーナル

EJ
出版情報: JSTOR Life Sciences Collection , London : Printed by Richard Taylor
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6.

電子ジャーナル

EJ
出版情報: JSTOR Life Sciences Collection , London : Springer London
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7.

電子ジャーナル

EJ
出版情報: JSTOR Life Sciences Collection , Paleontological Society
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8.

電子ジャーナル

EJ
出版情報: JSTOR Life Sciences Collection , London : Royal Society of London
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9.

電子ジャーナル

EJ
出版情報: JSTOR Life Sciences Collection , [Washington, etc.,] : [American Association for the Advancement of Science, etc.]
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10.

電子ジャーナル

EJ
出版情報: JSTOR Life Sciences Collection , Tempe, Ariz. : The Academy
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