Half a Century of Hybridization (Englisch)
- Neue Suche nach: Barbier, C.
- Neue Suche nach: Barbier, C.
- Neue Suche nach: Berthier, Gaston
In:
Advances in quantum chemistry
;
2000
, 36
; 1
;
1999
-
ISSN:
- Aufsatz (Zeitschrift) / Print
-
Titel:Half a Century of Hybridization
-
Beteiligte:Barbier, C. ( Autor:in ) / Berthier, Gaston
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Erschienen in:Advances in quantum chemistry ; 2000, 36 ; 1
-
Verlag:
- Neue Suche nach: Elsevier
-
Erscheinungsort:Amsterdam [u.a.]
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Erscheinungsdatum:1999
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ISSN:
-
ZDBID:
-
Medientyp:Aufsatz (Zeitschrift)
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Format:Print
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Sprache:Englisch
- Neue Suche nach: 33.23 / 35.11 / 35.11 / 33.23
- Weitere Informationen zu Basisklassifikation
- Neue Suche nach: 770/3615
-
Schlagwörter:
-
Klassifikation:
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Datenquelle:
Inhaltsverzeichnis – Band 2000, Ausgabe 36
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- 1
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Half a Century of HybridizationBarbier, C. et al. | 1999
- 2
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Half a Century of Hybridization - 1. Introduction: A Perennial Concept| 1999
- 5
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Half a Century of Hybridization - 2. Theoretical Determination Methods of Hybrid Orbitals| 1999
- 17
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Half a Century of Hybridization - 3. Conclusion: A Multiple-Purpose Instrument| 1999
- 21
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Half a Century of Hybridization - References| 1999
- 27
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Core and Valence Electrons in Atom-by-Atom Descriptions of MoleculesFliszár, Sándor et al. | 1999
- 28
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Core and Valence Electrons in Atom-by-Atom Descriptions of Molecules - 1. Introduction| 1999
- 30
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Core and Valence Electrons in Atom-by-Atom Descriptions of Molecules - 2. Working Formulas| 1999
- 31
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Core and Valence Electrons in Atom-by-Atom Descriptions of Molecules - 3. Results| 1999
- 39
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Core and Valence Electrons in Atom-by-Atom Descriptions of Molecules - 4. Conclusions and Prospects| 1999
- 42
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Core and Valence Electrons in Atom-by-Atom Descriptions of Molecules - Glossary| 1999
- 43
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Core and Valence Electrons in Atom-by-Atom Descriptions of Molecules - References| 1999
- 45
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From Classical Density Functionals to Adiabatic Connection Methods: The State of the ArtAdamo, Carlo et al. | 1999
- 46
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From Classical Density Functionals to Adiabatic Connection Methods: The State of the Art - 1. Introduction| 1999
- 47
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From Classical Density Functionals to Adiabatic Connection Methods: The State of the Art - 2. Theoretical Background| 1999
- 59
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From Classical Density Functionals to Adiabatic Connection Methods: The State of the Art - 3. Applications| 1999
- 71
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From Classical Density Functionals to Adiabatic Connection Methods: The State of the Art - 4. Conclusion| 1999
- 72
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From Classical Density Functionals to Adiabatic Connection Methods: The State of the Art - References| 1999
- 77
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Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of DensityLiu, Shubin et al. | 1999
- 78
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Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density - 1. Introduction| 1999
- 79
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Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density - 2. Theory: Exchange-Energy Density Functional| 1999
- 82
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Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density - 3. Computational Methods| 1999
- 83
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Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density - 4. Results and Discussion| 1999
- 90
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Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density - References| 1999
- 90
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Exchange-Energy Density Functionals as Linear Combinations of Homogeneous Functionals of Density - 5. Summary| 1999
- 93
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Density Functional Computations and Mass Spectrometric Measurements. Can This Coupling Enlarge the Knowledge of Gas-Phase Chemistry?Marino, T. et al. | 1999
- 94
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Density Functional Computations and Mass Spectrometric Measurements. Can This Coupling Enlarge the Knowledge of Gas-Phase Chemistry? - 1. Introduction| 1999
- 94
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Density Functional Computations and Mass Spectrometric Measurements. Can This Coupling Enlarge the Knowledge of Gas-Phase Chemistry? - 2. Theoretical Background| 1999
- 100
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Density Functional Computations and Mass Spectrometric Measurements. Can This Coupling Enlarge the Knowledge of Gas-Phase Chemistry? - 3. Results and Discussion| 1999
- 116
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Density Functional Computations and Mass Spectrometric Measurements. Can This Coupling Enlarge the Knowledge of Gas-Phase Chemistry? - References| 1999
- 116
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Density Functional Computations and Mass Spectrometric Measurements. Can This Coupling Enlarge the Knowledge of Gas-Phase Chemistry? - 4. Conclusions| 1999
- 121
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A Recent Development of the CS INDO Model: Treatment of Solvent Effects on Structures and Optical Properties of Organic DyesBaraldi, I. et al. | 1999
- 122
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A Recent Development of the CS INDO Model: Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes - 1. Introduction| 1999
- 125
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A Recent Development of the CS INDO Model: Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes - 2. Electrostatic Solvent Effects within the CS INDO Scheme| 1999
- 132
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A Recent Development of the CS INDO Model: Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes - 3. Results and Discussion| 1999
- 146
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A Recent Development of the CS INDO Model: Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes - 4. Conclusions| 1999
- 148
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A Recent Development of the CS INDO Model: Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes - References| 1999
- 151
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Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO-EXO SelectivityRastelli, Augusto et al. | 1999
- 151
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Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO-EXO Selectivity - 1. Introduction| 1999
- 153
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Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO-EXO Selectivity - 2. Experimental Results| 1999
- 154
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Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO-EXO Selectivity - 3. Computational Methods| 1999
- 155
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Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO-EXO Selectivity - 4. Transition Structures and Activation Parameters| 1999
- 157
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Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO-EXO Selectivity - 5. Solvent Effects| 1999
- 158
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Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO-EXO Selectivity - 6. Comparison with the Experimental Results| 1999
- 159
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Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO-EXO Selectivity - 7. Origin of Endo-Exo Selectivity: Analysis of TS structures| 1999
- 162
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Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO-EXO Selectivity - 8. Origin of Endo-Exo Selectivity: Analysis of Activation Barriers| 1999
- 165
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Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO-EXO Selectivity - 9. Conclusions| 1999
- 166
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Regioselectivity and Diastereoselectivity in the 1,3-Dipolar Cycloadditions of Nitrones with Acrylonitrile and Maleonitrile: The Origin of ENDO-EXO Selectivity - References| 1999
- 169
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Solvent-Mediated Proton Transfer Reactions in Cytosine: An Abinitio Study - 1. Introduction| 1999
- 169
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Solvent-Mediated Proton Transfer Reactions in Cytosine: An Abinitio StudyMorpurgo, Simone et al. | 1999
- 170
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Solvent-Mediated Proton Transfer Reactions in Cytosine: An Abinitio Study - 2. Theoretical Methods| 1999
- 171
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Solvent-Mediated Proton Transfer Reactions in Cytosine: An Abinitio Study - 3. Results and Discussion| 1999
- 181
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Solvent-Mediated Proton Transfer Reactions in Cytosine: An Abinitio Study - 4. Conclusions| 1999
- 181
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Solvent-Mediated Proton Transfer Reactions in Cytosine: An Abinitio Study - References| 1999
- 185
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Electron Correlation at the Dawn of the 21st CenturyKutzelnigg, Werner et al. | 1999
- 186
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Electron Correlation at the Dawn of the 21st Century - 1. Introduction| 1999
- 187
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Electron Correlation at the Dawn of the 21st Century - 2. Electron Correlation in Very Small Atoms and Molecules| 1999
- 190
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Electron Correlation at the Dawn of the 21st Century - 3. Many-Electron Methods in Terms of One-Electron Basis Sets| 1999
- 199
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Electron Correlation at the Dawn of the 21st Century - 4. The Convergence with the Basis Size and the R12 Method| 1999
- 202
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Electron Correlation at the Dawn of the 21st Century - 5. Localized Correlation Methods| 1999
- 205
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Electron Correlation at the Dawn of the 21st Century - 6. Density Functional Methods| 1999
- 212
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Electron Correlation at the Dawn of the 21st Century - 7. Conclusions| 1999
- 215
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Electron Correlation at the Dawn of the 21st Century - References| 1999
- 231
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Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost-Linear Coupled Cluster Methods with Singles and DoublesLi, Xiangzhu et al. | 1999
- 232
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Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost-Linear Coupled Cluster Methods with Singles and Doubles - 1. Introduction| 1999
- 234
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Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost-Linear Coupled Cluster Methods with Singles and Doubles - 2. Externally Corrected CCSD| 1999
- 236
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Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost-Linear Coupled Cluster Methods with Singles and Doubles - 3. Almost-Linear (AL) CC Methods| 1999
- 239
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Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost-Linear Coupled Cluster Methods with Singles and Doubles - 4. Results and Discussion| 1999
- 246
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Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost-Linear Coupled Cluster Methods with Singles and Doubles - 5. Conclusions| 1999
- 249
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Approximate Coupled Cluster Methods: Combined Reduced Multireference and Almost-Linear Coupled Cluster Methods with Singles and Doubles - References| 1999
- 253
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The Half Projected Hartree-Fock Model for Determining Singlet Excited StatesSmeyers, Yves G. et al. | 1999
- 254
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The Half Projected Hartree-Fock Model for Determining Singlet Excited States - 1. Introduction| 1999
- 257
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The Half Projected Hartree-Fock Model for Determining Singlet Excited States - 2. The HPHF Function for the Singlet Ground State| 1999
- 262
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The Half Projected Hartree-Fock Model for Determining Singlet Excited States - 3. The HPHF Equations for Excited States| 1999
- 264
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The Half Projected Hartree-Fock Model for Determining Singlet Excited States - 4. Applications| 1999
- 268
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The Half Projected Hartree-Fock Model for Determining Singlet Excited States - 5. Discussions and Conclusions| 1999
- 269
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The Half Projected Hartree-Fock Model for Determining Singlet Excited States - References| 1999
- 271
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Complexation of Transition Metal Cations (Sc+, Fe+, Cu+) by One Cyanide RadicalAngeli, Celestino et al. | 1999
- 272
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Complexation of Transition Metal Cations (Sc+, Fe+, Cu+) by One Cyanide Radical - 1. Monocoordinated Complexes as Molecular Models and Chemical Species| 1999
- 273
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Complexation of Transition Metal Cations (Sc+, Fe+, Cu+) by One Cyanide Radical - 2. Quantum-Mechanical Predictions| 1999
- 280
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Complexation of Transition Metal Cations (Sc+, Fe+, Cu+) by One Cyanide Radical - 3. Final Remarks on the Complexation by the CN Ligand| 1999
- 281
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Complexation of Transition Metal Cations (Sc+, Fe+, Cu+) by One Cyanide Radical - References| 1999
- 283
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On the Photophysics of Molecules with Charge-Transfer Excitations between Aromatic RingsFerretti, Alessandro et al. | 1999
- 284
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On the Photophysics of Molecules with Charge-Transfer Excitations between Aromatic Rings - 1. Introduction| 1999
- 285
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On the Photophysics of Molecules with Charge-Transfer Excitations between Aromatic Rings - 2. Biaryls and Related Molecules| 1999
- 288
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On the Photophysics of Molecules with Charge-Transfer Excitations between Aromatic Rings - 3. A Simple Vibronic Model| 1999
- 294
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On the Photophysics of Molecules with Charge-Transfer Excitations between Aromatic Rings - 4. The Time Evolution| 1999
- 298
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On the Photophysics of Molecules with Charge-Transfer Excitations between Aromatic Rings - 5. Concluding Remarks| 1999
- 299
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On the Photophysics of Molecules with Charge-Transfer Excitations between Aromatic Rings - References| 1999
- 301
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Proton Assisted Electron TransferDonato, Mariangela Di et al. | 1999
- 301
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Proton Assisted Electron Transfer - 1. Introduction| 1999
- 303
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Proton Assisted Electron Transfer - 2. Proton Assisted Electron Transfer| 1999
- 306
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Proton Assisted Electron Transfer - 3. The Driving Force for PA-ET| 1999
- 307
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Proton Assisted Electron Transfer - 4. Effect of a Peptide Bridge| 1999
- 312
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Proton Assisted Electron Transfer - 5. Dynamical Features of the PA-ET Mechanism| 1999
- 315
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Proton Assisted Electron Transfer - 6. Application to a Real System| 1999
- 319
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Proton Assisted Electron Transfer - 7. Conclusions| 1999
- 319
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Proton Assisted Electron Transfer - 8. Computational Details| 1999
- 320
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Proton Assisted Electron Transfer - Bibliography| 1999
- 323
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Lanczos Calculation of the X2A1-A2B2 Nonadiabatic Franck Condon Absorption Spectrum of NO2Santoro, Fabrizio et al. | 1999
- 324
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Lanczos Calculation of the X2A1-A2B2 Nonadiabatic Franck Condon Absorption Spectrum of NO2 - 1. Introduction| 1999
- 324
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Lanczos Calculation of the X2A1-A2B2 Nonadiabatic Franck Condon Absorption Spectrum of NO2 - 2. Method| 1999
- 328
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Lanczos Calculation of the X2A1-A2B2 Nonadiabatic Franck Condon Absorption Spectrum of NO2 - 3. Results| 1999
- 338
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Lanczos Calculation of the X2A1-A2B2 Nonadiabatic Franck Condon Absorption Spectrum of NO2 - 4. Conclusions| 1999
- 340
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Lanczos Calculation of the X2A1-A2B2 Nonadiabatic Franck Condon Absorption Spectrum of NO2 - References| 1999
- 341
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Hyperspherical Coordinates for Chemical Reaction DynamicsAquilanti, Vincenzo et al. | 1999
- 342
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Hyperspherical Coordinates for Chemical Reaction Dynamics - 1. Introduction| 1999
- 343
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Hyperspherical Coordinates for Chemical Reaction Dynamics - 2. Separation of Radial and Angular Variables: Orbital Angular Momentum| 1999
- 344
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Hyperspherical Coordinates for Chemical Reaction Dynamics - 3. Near Separability: Adiabatic and Diabatic Representations| 1999
- 347
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Hyperspherical Coordinates for Chemical Reaction Dynamics - 4. Three-Body Problem: Orbital and Rotational Angular Momentum| 1999
- 350
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Hyperspherical Coordinates for Chemical Reaction Dynamics - 5. Hyperspherical Coordinates and Harmonics: Hyperangular Momentum| 1999
- 355
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Hyperspherical Coordinates for Chemical Reaction Dynamics - 6. Hyperspherical Mapping of Potential Energy Surfaces: Alternative Parametrization of Hyperangles| 1999
- 359
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Hyperspherical Coordinates for Chemical Reaction Dynamics - 7. Perspectives and Concluding Remarks| 1999
- 360
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Hyperspherical Coordinates for Chemical Reaction Dynamics - References| 1999
- 365
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On the Einstein-Podolsky-Rosen ParadoxMcWeeny, Roy et al. | 1999
- 366
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On the Einstein-Podolsky-Rosen Paradox - 1. Introduction| 1999
- 368
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On the Einstein-Podolsky-Rosen Paradox - 2. The System Density Matrix| 1999
- 370
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On the Einstein-Podolsky-Rosen Paradox - 3. Reduced Density Matrices: Spin Correlation| 1999
- 373
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On the Einstein-Podolsky-Rosen Paradox - 4. An Example: Density Functions for the Hydrogen Molecule| 1999
- 375
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On the Einstein-Podolsky-Rosen Paradox - 5. Dissociation of the Hydrogen Molecule| 1999
- 377
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On the Einstein-Podolsky-Rosen Paradox - 6. The General Case| 1999
- 381
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On the Einstein-Podolsky-Rosen Paradox - 7. Conclusion| 1999
- 383
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On the Einstein-Podolsky-Rosen Paradox - References| 1999
- 385
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Index| 1999
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Contributors| 1999
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Preface| 1999
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Biographic Notes| 1999