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                             40 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 About the scientific contribution of Jean-Paul Malrieu Lévy, B.
 2006
 116 4-5 p. 383-389
 artikel
2 Accurate Ab Initio Calculations for LiH and its Ions, LiH+ and LiH− Gadéa, Florent Xavier
 2006
 116 4-5 p. 566-575
 artikel
3 Accurate Determination of the Electronic Structure Parameters of the Spin Ladder Compounds SrCu2O3, Sr2Cu3O5 and CaCu2O3 Bordas, Esther
 2006
 116 4-5 p. 535-548
 artikel
4 Accurate DMBE Potential Energy Surface For the N(2D) + H2(1Σg+) Reaction Using an Improved Switching Function Formalism Varandas, A. J. C.
 2006
 116 4-5 p. 404-419
 artikel
5 Analysis of Main Factors Determining the Prediction of Stabilization Energies of Halide-water Clusters Ayala, Regla
 2006
 116 4-5 p. 691-699
 artikel
6 An Extended Group Function Model for Intermolecular Interactions Røeggen, I.
 2006
 116 4-5 p. 683-690
 artikel
7 Application of Exact Analytic Total Energy Functional for Hooke’s Atom to He, Li+ and Be++: An Examination of the Universality of the Energy Functional in DFT Gómez, Daniel
 2006
 116 4-5 p. 608-613
 artikel
8 A Self-consistent Reaction Field Model of Solvation Using Distributed Multipoles. II: Second Energy Derivatives and Application to Vibrational Spectra Rinaldi, Daniel
 2006
 116 4-5 p. 664-669
 artikel
9 A Simple Approximate Perturbation Approach to Quasi-degenerate Systems Angeli, Celestino
 2006
 116 4-5 p. 434-439
 artikel
10 A Simplified Method for the Computation of Correlation Effects on the Band Structure of Semiconductors Birkenheuer, U.
 2006
 116 4-5 p. 398-403
 artikel
11 A Topological Study of the Ferromagnetic “No-Pair Bonding” in Maximum-Spin Lithium clusters: n+1Lin (n=2–6) Alikhani, M. E.
 2006
 116 4-5 p. 390-397
 artikel
12 DFT Calculation of Deuterium Quadrupolar Tensor in Crystal Anthracene Pavanello, Michele
 2006
 116 4-5 p. 711-717
 artikel
13 Dressed Second-order Epstein–Nesbet Perturbation Theory and Consequences of Orbital Delocalization for the BSSE Correction in Dimer Systems (in Honor of J.-P. Malrieu) Reinhardt, P.
 2006
 116 4-5 p. 655-663
 artikel
14 Effective Hamiltonian Approach for Strongly Correlated Systems Capponi, Sylvain
 2006
 116 4-5 p. 524-534
 artikel
15 Electron Localization versus Delocalization and Ferromagnetic Coupling in Mixed Valence Polyoxometalates Borshch, Serguei A.
 2006
 116 4-5 p. 509-513
 artikel
16 Excited States of Conjugated Hydrocarbons Using the Molecular Mechanics - Valence Bond (MMVB) Method: Conical Intersections and Dynamics Bearpark, Michael J.
 2006
 116 4-5 p. 670-682
 artikel
17 Forces on the Nuclei of a Molecule in Optical Fields Lazzeretti, Paolo
 2006
 116 4-5 p. 420-426
 artikel
18 From Effective Hamiltonians to Fluctuation and Dissipation Durand, Philippe
 2006
 116 4-5 p. 559-565
 artikel
19 Interplay between Theoretical Quantum Chemistry and Cold Atom Experiments Leduc, Michèle
 2006
 116 4-5 p. 598-607
 artikel
20 Ionisation Potential, Electron Affinity and Polar Bond: A First-order Correction Method for Interaction Energy Jeung, Gwang-Hi
 2006
 116 4-5 p. 450-455
 artikel
21 Is the CH2OH + O2 → CH2 = O + HO2 Reaction Barrierless? An Ab Initio Study on the Reaction Mechanism Ramírez-Ramírez, Víctor M.
 2006
 116 4-5 p. 637-640
 artikel
22 Making More Extensive Use of the Coupled-cluster Wave Function: from the Standard Energy Expression to the Energy Expectation Value Meissner, Leszek
 2006
 116 4-5 p. 440-449
 artikel
23 Multireference State-specific Coupled Cluster Approach with the CAS Reference: Inserting Be into H2 Lyakh, Dmitry I.
 2006
 116 4-5 p. 427-433
 artikel
24 On the Bond Length Change upon 4f1 → 5d1 Excitations in Eightfold Coordination: CaF2:Ce3+ Cubic Defects Barandiarán, Zoila
 2006
 116 4-5 p. 505-508
 artikel
25 Optical Properties of Noble Metal Clusters as a Function of the Size: Comparison between Experiments and a Semi-Quantal Theory Cottancin, E.
 2006
 116 4-5 p. 514-523
 artikel
26 Quantum Chemistry Close to the Fermi Level: Reducing Clusters to Few Active Hole and/or Electron Systems Durand, Gérard
 2006
 116 4-5 p. 549-558
 artikel
27 Similarities in the Intensities of Analogous Rydberg–Rydberg Transitions in the Molecular Series CFx Cly(x=3, 2, 1; y=1, 2, 3) Martín, I.
 2006
 116 4-5 p. 614-620
 artikel
28 Size Consistent Properties from Size-consistent Self-consistent Configuration Interaction Coefficients Junquera-Hernández, J. M.
 2006
 116 4-5 p. 700-710
 artikel
29 Solvent Effects on the UV (n → π*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach Pavone, Michele
 2006
 116 4-5 p. 456-461
 artikel
30 Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids Illas, Francesc
 2006
 116 4-5 p. 587-597
 artikel
31 Structure and Dynamics of Methyl-substituted Beryllocene: [Be(C5Me5)2] Sanz, Javier Fernández
 2006
 116 4-5 p. 480-485
 artikel
32 Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods Casassa, Silvia
 2006
 116 4-5 p. 726-733
 artikel
33 The Double Exchange Phenomenon Revisited: The [Re2OCl10]3− Compound Guihéry, Nathalie
 2006
 116 4-5 p. 576-586
 artikel
34 The nature of the AuI ... AuI Interactions between Cationic [AuL2]+ Complexes in the Solid State Carvajal, M. A.
 2006
 116 4-5 p. 472-479
 artikel
35 Theoretical Study of the Distortion from Regular Tetrahedral Structure of M(NH2)4 Complexes Fleurat-Lessard, Paul
 2006
 116 4-5 p. 718-725
 artikel
36 Theoretical Study of the Metal–Metal Interaction in Dipalladium(I) Complexes Ayed, Tahra
 2006
 116 4-5 p. 497-504
 artikel
37 The Spectroscopy of Copper and Silver Monohalides: What Modern Quantum Chemistry Can and Cannot do Ramírez-Solís, A.
 2006
 116 4-5 p. 641-654
 artikel
38 Towards a Frequency Independent Incremental Ab Initio Scheme for the Self Energy Albrecht, M.
 2006
 116 4-5 p. 486-496
 artikel
39 Towards the Development and Applications of Manifestly Spin-free Multi-reference Coupled Electron-pair Approximation-like Methods: A State Specific Approach Pahari, Dola
 2006
 116 4-5 p. 621-636
 artikel
40 Two-body Reduced Density Matrix Reconstruction for Van der Waals Systems Bories, B.
 2006
 116 4-5 p. 462-471
 artikel
                             40 gevonden resultaten
 
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