International journal of quantum chemistry
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
- 171
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IntroductionÖhrn, N. Y. / Sabin, J. R. et al. | 2001
- 172
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List of participants| 2001
- 196
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Reduced density matrices—Then and now*Coleman, A. John et al. | 2001
- 196
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Reduced Density Matrices -- Then and Now Published online 28 August 2001Coleman, A.J. et al. | 2001
- 204
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Analysis of Difference Two-Electron Density Matrix Between Two States of Magnetic Molecules Published online 18 September 2001Yamaki, D. et al. | 2001
- 204
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Analysis of difference two‐electron density matrix between two states of magnetic moleculesYamaki, D. / Nagao, H. / Yamaguchi, K. et al. | 2001
- 214
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Imposing bounds on the high‐order reduced density matrices elementsValdemoro, C. / Alcoba, D. R. / Tel, L. M. et al. | 2001
- 214
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Imposing Bounds on the High-Order Reduced Density Matrices Elements Published online 28 August 2001Valdemoro, C. et al. | 2001
- 225
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Electronic density‐matrix algorithm for nonadiabatic couplings in molecular dynamics simulationsTommasini, M. / Chernyak, V. / Mukamel, S. et al. | 2001
- 225
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Electronic Density-Matrix Algorithm for Nonadiabatic Couplings in Molecular Dynamics Simulations Published online 09 August 2001Tommasini, M. et al. | 2001
- 239
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Hamiltonian factorization on the quantum phase spaceMorales‐Guzmán, J. D. / Morales, J. / Peña, J. J. et al. | 2001
- 239
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Hamiltonian Factorization on the Quantum Phase Space Published online 10 July 2001Morales-Guzmán, J.D. et al. | 2001
- 244
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Solvable Quartic Potentials and Their Isospectral Partners Published online 02 October 2001Peña, J.J. et al. | 2001
- 244
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Solvable quartic potentials and their isospectral partnersPeña, J. J. / Ovando, G. / Morales‐Guzmán, D. et al. | 2001
- 251
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The One-Particle Green Function -- Revisited Published online 02 October 2001Winkler, P. et al. | 2001
- 251
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The one‐particle Green function—RevisitedWinkler, Peter / Dai, Song‐Tao et al. | 2001
- 258
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A Fresh Look at the Computation of Spherically Averaged Electron Momentum Densities for Wave Functions Built from Gaussian-Type Functions Published online 10 July 2001Thakkar, A.J. et al. | 2001
- 258
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A fresh look at the computation of spherically averaged electron momentum densities for wave functions built from Gaussian‐type functionsThakkar, Ajit J. / Sharma, Bhawani S. et al. | 2001
- 263
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Solving the Hydrodynamic Formulation of Quantum Mechanics: A Parallel MLS Method Published online 03 October 2001Brook, R.G. et al. | 2001
- 263
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Solving the hydrodynamic formulation of quantum mechanics: A parallel MLS methodBrook, R. Glenn / Oppenheimer, Paul E. / Weatherford, Charles A. et al. | 2001
- 272
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QED-SCF, MCSCF, and Coupled-Cluster Methods in Quantum Chemistry Published online 16 October 2001Ohsaku, T. et al. | 2001
- 272
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QED‐SCF, MCSCF, and coupled‐cluster methods in quantum chemistryOhsaku, Tadafumi / Yamaguchi, Kizashi et al. | 2001
- 281
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A New Version of the Multireference Averaged Coupled-Pair Functional (MR-ACPF-2) Published online 02 October 2001Gdanitz, R.J. et al. | 2001
- 281
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A new version of the multireference averaged coupled‐pair functional (MR‐ACPF‐2)Gdanitz, Robert J. et al. | 2001
- 301
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Vacancy interactions in cluster expansion formalismFuks, David / Dorfman, Simon et al. | 2001
- 301
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Vacancy Interactions in Cluster Expansion Formalism Published online 24 September 2001Fuks, D. et al. | 2001
- 307
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Quantum Criticality at the Large-Dimensonal Limit: Three-Body Coulomb Systems Published online 13 September 2001Shi, Q. et al. | 2001
- 307
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Quantum criticality at the large‐dimensional limit: Three‐body Coulomb systemsShi, Qicun / Kais, Sabre et al. | 2001
- 315
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Quantization of the ab initio nonadiabatic coupling matrix: The C2H molecule as a case studyBaer, Michael / Mebel, Alexander M. et al. | 2001
- 315
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Quantization of the Ab Initio Nonadiabatic Coupling Matrix: The C2H Molecule as a Case Study Published online 10 August 2001Baer, M. et al. | 2001
- 327
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Molecular magnetism via resonating valence bonds for conjugated radicals and selected transition metal complexesKlein, D. J. / March, N. H. et al. | 2001
- 327
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Molecular Magnetism via Resonating Valence Bonds for Conjugated Radicals and Selected Transition Metal Complexes Published online 02 October 2001Klein, D.J. et al. | 2001
- 345
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Photoabsorption Processes in Nitrous Oxide and Formaldehyde Published online 07 August 2001Martin, I. et al. | 2001
- 345
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Photoabsorption processes in nitrous oxide and formaldehydeMartín, I. / Velasco, A. M. / Lavín, C. et al. | 2001
- 354
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Stochastic Molecular Dynamics in Simulations of Metalloid Impurities in Metals Published online 08 August 2001Fuks, D. et al. | 2001
- 354
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Stochastic molecular dynamics in simulations of metalloid impurities in metalsFuks, David / Dorfman, Simon / Mundim, Kleber C. et al. | 2001
- 368
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Theory of Electronically Nonadiabatic Reactions: Rotational, Coriolis, Spin-Orbit Couplings and the Hyperquantization Algorithm Published online 07 August 2001Aquilanti, V. et al. | 2001
- 368
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Theory of electronically nonadiabatic reactions: Rotational, Coriolis, spin–orbit couplings and the hyperquantization algorithmAquilanti, V. / Cavalli, S. / De Fazio, D. et al. | 2001
- 382
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Role of initial orbital alignment in H++K(4p) collisions at low energiesSaha, Bidhan C. / Kumar, Anil et al. | 2001
- 382
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Role of Initial Orbital Alignment in H+ + K(4p) Collisions at Low Energies Published online 03 October 2001Saha, B.C. et al. | 2001
- 392
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On prolate spheroidal wave functions for signal processingLarsson, B. / Levitina, T. / Brändas, E. J. et al. | 2001
- 392
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On Prolate Spheroidal Wave Functions for Signal Processing Published online 07 August 2001Larsson, B. et al. | 2001
- 398
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Quantum Coherent Control of Coulomb Enhancement by Two-Color Pulseshaping Published online 10 July 2001Pötz, W. et al. | 2001
- 398
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Quantum coherent control of Coulomb enhancement by two‐color pulseshapingPötz, Walter et al. | 2001
- 405
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Can an independent‐electron model be exact for an N‐electron system?Nesbet, R. K. et al. | 2001
- 405
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Can an Independent-Electron Model be Exact for an N-Electron System? Published online 02 October 2001Nesbet, R.K. et al. | 2001
- 411
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Electron propagator calculations with Kohn–Sham reference statesShigeta, Y. / Ferreira, A. M. / Zakrzewski, V. G. et al. | 2001
- 411
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Electron Propagator Calculations with Kohn-Sham Reference States Published online 07 August 2001Shigeta, Y. et al. | 2001
- 421
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Generalized Spin Density Functional Theory for Noncollinear Molecular Magnetism II -- Influence of Gradient Correction and Self-Interaction Correction Published online 24 September 2001Yamanaka, S. et al. | 2001
- 421
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Generalized spin density functional theory for noncollinear molecular magnetism II—Influence of gradient correction and self‐interaction correctionYamanaka, S. / Yamaki, D. / Kiribayashi, S. et al. | 2001
- 432
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Symmetry and degeneracy in density functional theoryKatriel, Jacob / Zahariev, Federico / Burke, Kieron et al. | 2001
- 432
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Symmetry and Degeneracy in Density Functional Theory Published online 16 August 2001Katriel, J. et al. | 2001
- 436
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Quantal Density Functional Theory of Excited States: Application to an Exactly Solvable Model Published online 07 August 2001Slamet, M. et al. | 2001
- 436
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Quantal density functional theory of excited states: Application to an exactly solvable modelSlamet, Marlina / Sahni, Viraht et al. | 2001
- 449
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Relativistic effects in the optical response of HgSe by time‐dependent density functionals theoryde Boeij, P. L. / Kootstra, F. / Snijders, J. G. et al. | 2001
- 449
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Relativistic Effects in the Optical Response of HgSe by Time-Dependent Density Functionals Theory Published online 06 September 2001Boeij, P.L.De et al. | 2001
- 455
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Anomalous energy losses for light projectiles traversing a polyvinylformyl resin*Porter, L. E. et al. | 2001
- 455
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Anomalous Energy Losses for Light Projectiles Traversing a Polyvinylformyl Resin Published online 08 August 2001Porter, L.E. et al. | 2001
- 463
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Sum‐frequency generation first hyperpolarizability from time‐dependent Hartree–Fock methodQuinet, Olivier / Champagne, Benoît et al. | 2001
- 463
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Sum-Frequency Generation First Hyperpolarizability from Time-Dependent Hartree-Fock Method Published online 26 September 2001Quinet, O. et al. | 2001
- 469
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Theoretical study on the electronic structure and properties of synthetic MoFe3S3 compounds*Stavrev, K. K. / Urahata, S. / Herz, T. et al. | 2001
- 469
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Theoretical Study on the Electronic Structure and Properties of Synthetic MoFe3S3 Compounds Published online 30 August 2001Stavrev, K.K. et al. | 2001
- 475
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Theoretical Study of the Vertical Electron Excitation of Linear Carbon Clusters C3, C5, and C7 Published online 26 September 2001Giuffreda, M.G. et al. | 2001
- 475
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Theoretical study of the vertical electron excitation of linear carbon clusters C3, C5, and C7Giuffreda, M. G. / Deleuze, M. S. / François, J.‐P. et al. | 2001
- 492
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meta and para substitution effects on the electronic state energies and ring‐expansion reactivities of phenylnitrenesJohnson, William T. G. / Sullivan, Michael B. / Cramer, Christopher J. et al. | 2001
- 492
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meta and para Substitution Effects on the Electronic State Energies and Ring-Expansion Reactivities of Phenylnitrenes Published online 02 October 2001Johnson, W.T.G. et al. | 2001
- 509
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SCMEH-MO Calculations on Cr2 and Mo2 Molecules Published online 15 October 2001Boudreaux, E.A. et al. | 2001
- 509
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SCMEH‐MO calculations on Cr2 and Mo2 moleculesBoudreaux, Edward A. / Baxter, Eric et al. | 2001
- 514
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Three Conformers Observed and Characterized in 1-Hexyne Published online 24 July 2001Atticks, K. et al. | 2001
- 514
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Three conformers observed and characterized in 1‐hexyneAtticks, Karissa / Bohn, Robert K. / Michels, H. Harvey et al. | 2001
- 520
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Explicitly correlated SCF study of small hydridesShillady, Donald D. / Craig, John / Rutan, Sarah et al. | 2001
- 520
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Explicitly Correlated SCF Study of Small Hydrides Published online 15 October 2001Shillady, D.D. et al. | 2001
- 529
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Semiempirical INDO/S study on the solvatochromism of merocyanine dyesBicca de Alencastro, Ricardo / Da Motta Neto, Joaquim Delphino et al. | 2001
- 529
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Semiempirical INDO-S Study on the Solvatochromism of Merocyanine Dyes Published online 27 September 2001Alencastro, R.B.De et al. | 2001
- 539
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Long-Range Effects in Optimizing the Geometry of Stereoregular Polymers -- IV: Explicit Determination of the Helical Angle Published online 24 July 2001Jacquemin, D. et al. | 2001
- 539
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Long‐range effects in optimizing the geometry of stereoregular polymers—IV: Explicit determination of the helical angleJacquemin, Denis / Champagne, Benoît et al. | 2001
- 546
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Reactivity properties of derivatives of 2‐imidazoline: an ab initio DFT studyCruz, J. / Martínez‐Aguilera, L. M. R. / Salcedo, R. et al. | 2001
- 546
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Reactivity Properties of Derivatives of 2-Imidazoline: An ab initio DFT Study Published online 10 July 2001Cruz, J. et al. | 2001
- 557
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Temperature Effects on the UV-Vis Electronic Spectrum of Trans-Stilbene Published online 27 September 2001Kwasniewski, S.P. et al. | 2001
- 557
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Temperature effects on the UV–Vis electronic spectrum of trans‐stilbeneKwasniewski, S. P. / François, J. P. / Deleuze, M. S. et al. | 2001
- 569
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Substituent effects on the physical properties and pKa of phenolGross, Kevin C. / Seybold, Paul G. et al. | 2001
- 569
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Substituent Effects on the Physical Properties and pKa of Phenol Published online 29 August 2001Gross, K.C. et al. | 2001
- 580
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Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effectsMainardi, Daniela S. / Balbuena, Perla B. et al. | 2001
- 580
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Surface Segregation in Bimetallic Nanoclusters: Geometric and Thermodynamic Effects Published online 07 August 2001Mainardi, D.S. et al. | 2001
- 592
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Properties of Atoms in Crystals: Dielectric Polarization Published online 07 August 2001Bader, R.F.W. et al. | 2001
- 592
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Properties of atoms in crystals: Dielectric polarizationBader, Richard F. W. / Matta, Chérif F. et al. | 2001
- 608
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Theoretical Studies on Field-Induced Superconductivity in Molecular Crystals Published online 10 July 2001Nagao, H. et al. | 2001
- 608
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Theoretical studies on field‐induced superconductivity in molecular crystalsNagao, Hidemi / Kitagawa, Yasutaka / Kawakami, Takashi et al. | 2001
- 619
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Possibilities of Molecular Magnetic Metals and High Tc Superconductors in Field Effect Transister Configurations Published online 16 October 2001Kawakami, T. et al. | 2001
- 619
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Possibilities of molecular magnetic metals and high Tc superconductors in field effect transistor configurationsKawakami, Takashi / Kitagawa, Yasutaka / Matsuoka, Fumitake et al. | 2001