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 |