| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of the O2 binding in dicopper complexes
|
Rode, Michal F.
|
|
2005
|
|
4-5 |
p. 309-317
|
artikel
|
| 2 |
About the scientific contribution of Jean-Paul Malrieu
|
Lévy, B.
|
|
2006
|
|
4-5 |
p. 383-389
|
artikel
|
| 3 |
Accurate Ab Initio Calculations for LiH and its Ions, LiH+ and LiH−
|
Gadéa, Florent Xavier
|
|
2006
|
|
4-5 |
p. 566-575
|
artikel
|
| 4 |
Accurate Determination of the Electronic Structure Parameters of the Spin Ladder Compounds SrCu2O3, Sr2Cu3O5 and CaCu2O3
|
Bordas, Esther
|
|
2006
|
|
4-5 |
p. 535-548
|
artikel
|
| 5 |
Accurate DMBE Potential Energy Surface For the N(2D) + H2(1Σg+) Reaction Using an Improved Switching Function Formalism
|
Varandas, A. J. C.
|
|
2006
|
|
4-5 |
p. 404-419
|
artikel
|
| 6 |
A fast algorithm to compute atomic charges based on the topology of the electron density
|
Popelier, P. L. A.
|
|
2001
|
|
4-5 |
p. 393-399
|
artikel
|
| 7 |
Analysis of Main Factors Determining the Prediction of Stabilization Energies of Halide-water Clusters
|
Ayala, Regla
|
|
2006
|
|
4-5 |
p. 691-699
|
artikel
|
| 8 |
A new proposal for the reason of magic numbers in alkali cation microhydration clusters
|
Schulz, Franziska
|
|
2005
|
|
4-5 |
p. 357-379
|
artikel
|
| 9 |
An Extended Group Function Model for Intermolecular Interactions
|
Røeggen, I.
|
|
2006
|
|
4-5 |
p. 683-690
|
artikel
|
| 10 |
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
|
|
4-5 |
p. 608-613
|
artikel
|
| 11 |
A Self-consistent Reaction Field Model of Solvation Using Distributed Multipoles. II: Second Energy Derivatives and Application to Vibrational Spectra
|
Rinaldi, Daniel
|
|
2006
|
|
4-5 |
p. 664-669
|
artikel
|
| 12 |
A short-range correlation energy density functional with multi-determinantal reference
|
Toulouse, J.
|
|
2005
|
|
4-5 |
p. 305-308
|
artikel
|
| 13 |
A Simple Approximate Perturbation Approach to Quasi-degenerate Systems
|
Angeli, Celestino
|
|
2006
|
|
4-5 |
p. 434-439
|
artikel
|
| 14 |
A Simplified Method for the Computation of Correlation Effects on the Band Structure of Semiconductors
|
Birkenheuer, U.
|
|
2006
|
|
4-5 |
p. 398-403
|
artikel
|
| 15 |
A Topological Study of the Ferromagnetic “No-Pair Bonding” in Maximum-Spin Lithium clusters: n+1Lin (n=2–6)
|
Alikhani, M. E.
|
|
2006
|
|
4-5 |
p. 390-397
|
artikel
|
| 16 |
Bonded atoms in sodium chloride – the information-theoretic approach
|
Nalewajski, Roman F.
|
|
2001
|
|
4-5 |
p. 374-382
|
artikel
|
| 17 |
Chemical bonding: state of the art in conceptual quantum chemistry An introduction
|
Schwarz, W. H. Eugen
|
|
2001
|
|
4-5 |
p. 271-275
|
artikel
|
| 18 |
Complementary aspects of charge and momentum density for the study of the chemical bond
|
Becker, Pierre J.
|
|
2001
|
|
4-5 |
p. 284-291
|
artikel
|
| 19 |
DFT Calculation of Deuterium Quadrupolar Tensor in Crystal Anthracene
|
Pavanello, Michele
|
|
2006
|
|
4-5 |
p. 711-717
|
artikel
|
| 20 |
Direct-space analysis of the Si–Si bonding pattern in the π-bonded chain reconstructed Si(111)(2 × 1) surface
|
Cargnoni, F.
|
|
2001
|
|
4-5 |
p. 309-322
|
artikel
|
| 21 |
Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms
|
Koch, Volker
|
|
2005
|
|
4-5 |
p. 380-386
|
artikel
|
| 22 |
Domain-averaged Fermi holes – a new means of visualization of chemical bonds. Bonding in hypervalent molecules
|
Ponec, R.
|
|
2001
|
|
4-5 |
p. 383-392
|
artikel
|
| 23 |
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
|
|
4-5 |
p. 655-663
|
artikel
|
| 24 |
Effective Hamiltonian Approach for Strongly Correlated Systems
|
Capponi, Sylvain
|
|
2006
|
|
4-5 |
p. 524-534
|
artikel
|
| 25 |
Electron Localization versus Delocalization and Ferromagnetic Coupling in Mixed Valence Polyoxometalates
|
Borshch, Serguei A.
|
|
2006
|
|
4-5 |
p. 509-513
|
artikel
|
| 26 |
Energy decomposition in the topological theory of atoms in molecules and in the linear combination of atomic orbitals formalism: a note
|
Mayer, I.
|
|
2001
|
|
4-5 |
p. 360-364
|
artikel
|
| 27 |
Excited States of Conjugated Hydrocarbons Using the Molecular Mechanics - Valence Bond (MMVB) Method: Conical Intersections and Dynamics
|
Bearpark, Michael J.
|
|
2006
|
|
4-5 |
p. 670-682
|
artikel
|
| 28 |
Forces on the Nuclei of a Molecule in Optical Fields
|
Lazzeretti, Paolo
|
|
2006
|
|
4-5 |
p. 420-426
|
artikel
|
| 29 |
From Effective Hamiltonians to Fluctuation and Dissipation
|
Durand, Philippe
|
|
2006
|
|
4-5 |
p. 559-565
|
artikel
|
| 30 |
Hermann Stoll
|
Dolg, Michael
|
|
2005
|
|
4-5 |
p. 253-254
|
artikel
|
| 31 |
Identification of molecular reactive sites with an interactive volume rendering tool
|
MacDougall, Preston J.
|
|
2001
|
|
4-5 |
p. 345-353
|
artikel
|
| 32 |
Implicit infinite lattice summations for real space ab initio correlation methods
|
Albrecht, M.
|
|
2005
|
|
4-5 |
p. 265-275
|
artikel
|
| 33 |
Improved relativistic energy-consistent pseudopotentials for 3d-transition metals
|
Dolg, Michael
|
|
2005
|
|
4-5 |
p. 297-304
|
artikel
|
| 34 |
Interplay between Theoretical Quantum Chemistry and Cold Atom Experiments
|
Leduc, Michèle
|
|
2006
|
|
4-5 |
p. 598-607
|
artikel
|
| 35 |
Ionisation Potential, Electron Affinity and Polar Bond: A First-order Correction Method for Interaction Energy
|
Jeung, Gwang-Hi
|
|
2006
|
|
4-5 |
p. 450-455
|
artikel
|
| 36 |
Is the CH2OH + O2 → CH2 = O + HO2 Reaction Barrierless? An Ab Initio Study on the Reaction Mechanism
|
Ramírez-Ramírez, Víctor M.
|
|
2006
|
|
4-5 |
p. 637-640
|
artikel
|
| 37 |
José Molina Molina in memoriam
|
,
|
|
|
|
4-5 |
p. 270
|
artikel
|
| 38 |
José Molina Molina in memoriam
|
,
|
|
2001
|
|
4-5 |
p. 270
|
artikel
|
| 39 |
Making More Extensive Use of the Coupled-cluster Wave Function: from the Standard Energy Expression to the Energy Expectation Value
|
Meissner, Leszek
|
|
2006
|
|
4-5 |
p. 440-449
|
artikel
|
| 40 |
Method of increments for excitations in correlated electron systems
|
Fulde, Peter
|
|
2005
|
|
4-5 |
p. 255-258
|
artikel
|
| 41 |
Multicenter bonding within the AIM theory
|
Bochicchio, Roberto
|
|
2001
|
|
4-5 |
p. 292-298
|
artikel
|
| 42 |
Multi-level vibrational SCF calculations and FTIR measurements on furazan
|
Pflüger, Klaus
|
|
2005
|
|
4-5 |
p. 327-332
|
artikel
|
| 43 |
Multireference State-specific Coupled Cluster Approach with the CAS Reference: Inserting Be into H2
|
Lyakh, Dmitry I.
|
|
2006
|
|
4-5 |
p. 427-433
|
artikel
|
| 44 |
Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids
|
Usvyat, Denis
|
|
2005
|
|
4-5 |
p. 276-282
|
artikel
|
| 45 |
On the application of the incremental scheme to ionic solids: test of different embeddings
|
Voloshina, Elena
|
|
2005
|
|
4-5 |
p. 259-264
|
artikel
|
| 46 |
On the Bond Length Change upon 4f1 → 5d1 Excitations in Eightfold Coordination: CaF2:Ce3+ Cubic Defects
|
Barandiarán, Zoila
|
|
2006
|
|
4-5 |
p. 505-508
|
artikel
|
| 47 |
On the equilibrium structures and the IR active bending vibrations of linear C13 and C15: results of large-scale coupled cluster calculations
|
Botschwina, Peter
|
|
2005
|
|
4-5 |
p. 350-356
|
artikel
|
| 48 |
Optical Properties of Noble Metal Clusters as a Function of the Size: Comparison between Experiments and a Semi-Quantal Theory
|
Cottancin, E.
|
|
2006
|
|
4-5 |
p. 514-523
|
artikel
|
| 49 |
Preface to the ChemBond issue
|
Ángyán, János
|
|
2001
|
|
4-5 |
p. 269
|
artikel
|
| 50 |
Quantum Chemistry Close to the Fermi Level: Reducing Clusters to Few Active Hole and/or Electron Systems
|
Durand, Gérard
|
|
2006
|
|
4-5 |
p. 549-558
|
artikel
|
| 51 |
Recognizing a triple bond between main group atoms
|
Molina Molina, José
|
|
2001
|
|
4-5 |
p. 365-373
|
artikel
|
| 52 |
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
|
|
4-5 |
p. 614-620
|
artikel
|
| 53 |
Size Consistent Properties from Size-consistent Self-consistent Configuration Interaction Coefficients
|
Junquera-Hernández, J. M.
|
|
2006
|
|
4-5 |
p. 700-710
|
artikel
|
| 54 |
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
|
|
4-5 |
p. 456-461
|
artikel
|
| 55 |
Spin-coupled description of the chemical bonding to hypercoordinate chlorine
|
Cooper, David L.
|
|
2001
|
|
4-5 |
p. 323-327
|
artikel
|
| 56 |
Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids
|
Illas, Francesc
|
|
2006
|
|
4-5 |
p. 587-597
|
artikel
|
| 57 |
Structure and Dynamics of Methyl-substituted Beryllocene: [Be(C5Me5)2]
|
Sanz, Javier Fernández
|
|
2006
|
|
4-5 |
p. 480-485
|
artikel
|
| 58 |
Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods
|
Casassa, Silvia
|
|
2006
|
|
4-5 |
p. 726-733
|
artikel
|
| 59 |
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
|
Peterson, Kirk A
|
|
2005
|
|
4-5 |
p. 283-296
|
artikel
|
| 60 |
The Double Exchange Phenomenon Revisited: The [Re2OCl10]3− Compound
|
Guihéry, Nathalie
|
|
2006
|
|
4-5 |
p. 576-586
|
artikel
|
| 61 |
The hierarchy of localization basins: a tool for the understanding of chemical bonding exemplified by the analysis of the VOx and VOx+ (x=1–4) systems
|
Calatayud, M.
|
|
2001
|
|
4-5 |
p. 299-308
|
artikel
|
| 62 |
The nature of the AuI ... AuI Interactions between Cationic [AuL2]+ Complexes in the Solid State
|
Carvajal, M. A.
|
|
2006
|
|
4-5 |
p. 472-479
|
artikel
|
| 63 |
Theoretical study of group 11 metal–silonyl complexes: M–SiO and M–(SiO)2 (M = Cu, Ag, or Au)
|
Mandelbaum, D.
|
|
2001
|
|
4-5 |
p. 354-359
|
artikel
|
| 64 |
Theoretical study of the C3S molecule
|
Zaidi, A.
|
|
2005
|
|
4-5 |
p. 341-349
|
artikel
|
| 65 |
Theoretical Study of the Distortion from Regular Tetrahedral Structure of M(NH2)4 Complexes
|
Fleurat-Lessard, Paul
|
|
2006
|
|
4-5 |
p. 718-725
|
artikel
|
| 66 |
Theoretical Study of the Metal–Metal Interaction in Dipalladium(I) Complexes
|
Ayed, Tahra
|
|
2006
|
|
4-5 |
p. 497-504
|
artikel
|
| 67 |
The Spectroscopy of Copper and Silver Monohalides: What Modern Quantum Chemistry Can and Cannot do
|
Ramírez-Solís, A.
|
|
2006
|
|
4-5 |
p. 641-654
|
artikel
|
| 68 |
The three-center-four-electron (3c-4e) bond nature revisited. An atoms-in-molecules theory (AIM) and ELF study
|
Molina Molina, José
|
|
2001
|
|
4-5 |
p. 328-337
|
artikel
|
| 69 |
The zero-flux surface and the topological and quantum definitions of an atom in a molecule
|
Bader, Richard F. W.
|
|
2001
|
|
4-5 |
p. 276-283
|
artikel
|
| 70 |
Towards a Frequency Independent Incremental Ab Initio Scheme for the Self Energy
|
Albrecht, M.
|
|
2006
|
|
4-5 |
p. 486-496
|
artikel
|
| 71 |
Towards the Development and Applications of Manifestly Spin-free Multi-reference Coupled Electron-pair Approximation-like Methods: A State Specific Approach
|
Pahari, Dola
|
|
2006
|
|
4-5 |
p. 621-636
|
artikel
|
| 72 |
Two-body Reduced Density Matrix Reconstruction for Van der Waals Systems
|
Bories, B.
|
|
2006
|
|
4-5 |
p. 462-471
|
artikel
|
| 73 |
Understanding solvent effects on hyperfine coupling constants of cyclohexadienyl radicals
|
Straka, Michal
|
|
2005
|
|
4-5 |
p. 318-326
|
artikel
|
| 74 |
Vibrational softening of diatomic molecules
|
Komorowski, Ludwik
|
|
2001
|
|
4-5 |
p. 338-344
|
artikel
|
| 75 |
Vibrational spectrum of BiH3: Six-dimensional variational calculations on high-level ab initio potential energy surfaces
|
Yurchenko, Sergei N.
|
|
2005
|
|
4-5 |
p. 333-340
|
artikel
|
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