About the scientific contribution of Jean-Paul Malrieu B. LévyPh. MilliéN. Guihéry Editorial 03 August 2006 Pages: 383 - 389
A Topological Study of the Ferromagnetic “No-Pair Bonding” in Maximum-Spin Lithium clusters: n+1Li n (n=2–6) M. E. AlikhaniS. Shaik Regular Article 17 February 2006 Pages: 390 - 397
A Simplified Method for the Computation of Correlation Effects on the Band Structure of Semiconductors U. BirkenheuerP. FuldeH. Stoll Regular Article 17 February 2006 Pages: 398 - 403
Accurate DMBE Potential Energy Surface For the N(2D) + H2(1Σ g + ) Reaction Using an Improved Switching Function Formalism A. J. C. VarandasL. A. Poveda Regular Article 23 March 2006 Pages: 404 - 419
Forces on the Nuclei of a Molecule in Optical Fields Paolo Lazzeretti Regular Article 21 February 2006 Pages: 420 - 426
Multireference State-specific Coupled Cluster Approach with the CAS Reference: Inserting Be into H2 Dmitry I. LyakhVladimir V. IvanovLudwik Adamowicz Regular Article 21 February 2006 Pages: 427 - 433
A Simple Approximate Perturbation Approach to Quasi-degenerate Systems Celestino AngeliRenzo CimiragliaJean-Paul Malrieu Regular Article 22 February 2006 Pages: 434 - 439
Making More Extensive Use of the Coupled-cluster Wave Function: from the Standard Energy Expression to the Energy Expectation Value Leszek MeissnerSo HirataRodney J. Bartlett Regular Article 17 February 2006 Pages: 440 - 449
Ionisation Potential, Electron Affinity and Polar Bond: A First-order Correction Method for Interaction Energy Gwang-Hi Jeung Regular Issue 14 February 2006 Pages: 450 - 455
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 Michele PavoneOrlando CrescenziVincenzo Barone Regular Article 22 February 2006 Pages: 456 - 461
Two-body Reduced Density Matrix Reconstruction for Van der Waals Systems B. BoriesS. EvangelistiT. Leininger Regular Article 08 March 2006 Pages: 462 - 471
The nature of the AuI ... AuI Interactions between Cationic [AuL2]+ Complexes in the Solid State M. A. CarvajalJ. J. NovoaS. Alvarez Regular Article 21 February 2006 Pages: 472 - 479
Structure and Dynamics of Methyl-substituted Beryllocene: [Be(C5Me5)2] Javier Fernández SanzAntonio M. Márquez Regular Article 21 February 2006 Pages: 480 - 485
Towards a Frequency Independent Incremental Ab Initio Scheme for the Self Energy M. Albrecht Regular Article 17 February 2006 Pages: 486 - 496
Theoretical Study of the Metal–Metal Interaction in Dipalladium(I) Complexes Tahra AyedNathalie GuihéryJean-Claude Barthelat Regular Article 22 February 2006 Pages: 497 - 504
On the Bond Length Change upon 4f 1 → 5d 1 Excitations in Eightfold Coordination: CaF2:Ce3+ Cubic Defects Zoila BarandiaránLuis Seijo Regular Article 21 February 2006 Pages: 505 - 508
Electron Localization versus Delocalization and Ferromagnetic Coupling in Mixed Valence Polyoxometalates Serguei A. BorshchEkaterina M. Zueva Regular Issue 14 February 2006 Pages: 509 - 513
Optical Properties of Noble Metal Clusters as a Function of the Size: Comparison between Experiments and a Semi-Quantal Theory E. CottancinG. CelepM. Broyer Regular Article 22 February 2006 Pages: 514 - 523
Effective Hamiltonian Approach for Strongly Correlated Systems Sylvain Capponi Regular Issue 14 February 2006 Pages: 524 - 534
Accurate Determination of the Electronic Structure Parameters of the Spin Ladder Compounds SrCu2O3, Sr2Cu3O5 and CaCu2O3 Esther BordasCoen de GraafCarmen J. Calzado Regular Issue 14 February 2006 Pages: 535 - 548
Quantum Chemistry Close to the Fermi Level: Reducing Clusters to Few Active Hole and/or Electron Systems Gérard DurandFernand Spiegelman Regular Article 14 March 2006 Pages: 549 - 558
From Effective Hamiltonians to Fluctuation and Dissipation Philippe DurandIvana Paidarová Regular Article 22 February 2006 Pages: 559 - 565
Accurate Ab Initio Calculations for LiH and its Ions, LiH+ and LiH− Florent Xavier GadéaThierry Leininger Regular Article 22 February 2006 Pages: 566 - 575
The Double Exchange Phenomenon Revisited: The [Re2OCl10]3− Compound Nathalie Guihéry Regular Article 14 March 2006 Pages: 576 - 586
Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids Francesc IllasIbério de P. R. MoreiraMichael Filatov Regular Article 17 February 2006 Pages: 587 - 597
Interplay between Theoretical Quantum Chemistry and Cold Atom Experiments Michèle LeducJacques Vigué Regular Issue 15 June 2006 Pages: 598 - 607
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 Daniel GómezEduardo V. LudeñaPedro Nieto Regular Article 21 February 2006 Pages: 608 - 613
Similarities in the Intensities of Analogous Rydberg–Rydberg Transitions in the Molecular Series CF x Cl y (x=3, 2, 1; y=1, 2, 3) I. MartínE. MayorA. M. Velasco Regular Article 22 February 2006 Pages: 614 - 620
Towards the Development and Applications of Manifestly Spin-free Multi-reference Coupled Electron-pair Approximation-like Methods: A State Specific Approach Dola PahariPradipta GhoshSudip Chattopadhyay Regular Article 21 February 2006 Pages: 621 - 636
Is the CH2OH + O2 → CH2 = O + HO2 Reaction Barrierless? An Ab Initio Study on the Reaction Mechanism Víctor M. Ramírez-RamírezLuis Serrano-AndrésIgnacio Nebot-Gil Regular Article 23 February 2006 Pages: 637 - 640
The Spectroscopy of Copper and Silver Monohalides: What Modern Quantum Chemistry Can and Cannot do A. Ramírez-Solís Regular Article 02 March 2006 Pages: 641 - 654
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) P. Reinhardt Regular Article 15 March 2006 Pages: 655 - 663
A Self-consistent Reaction Field Model of Solvation Using Distributed Multipoles. II: Second Energy Derivatives and Application to Vibrational Spectra Daniel RinaldiAlain BouchyJean-Louis Rivail Regular Article 17 February 2006 Pages: 664 - 669
Excited States of Conjugated Hydrocarbons Using the Molecular Mechanics - Valence Bond (MMVB) Method: Conical Intersections and Dynamics Michael J. BearparkMartial Boggio-PasquaFrançois Ogliaro Regular Article 21 February 2006 Pages: 670 - 682
An Extended Group Function Model for Intermolecular Interactions I. Røeggen Regular Article 17 February 2006 Pages: 683 - 690
Analysis of Main Factors Determining the Prediction of Stabilization Energies of Halide-water Clusters Regla AyalaJosé M. MartínezEnrique Sánchez Marcos Regular Article 22 February 2006 Pages: 691 - 699
Size Consistent Properties from Size-consistent Self-consistent Configuration Interaction Coefficients J. M. Junquera-HernándezJ. Sánchez-Marín Regular Article 21 February 2006 Pages: 700 - 710
DFT Calculation of Deuterium Quadrupolar Tensor in Crystal Anthracene Michele PavanelloBenedetta MennucciJacopo Tomasi Regular Article 21 February 2006 Pages: 711 - 717
Theoretical Study of the Distortion from Regular Tetrahedral Structure of M(NH2)4 Complexes Paul Fleurat-LessardFrançois Volatron Regular Issue 23 March 2006 Pages: 718 - 725
Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods Silvia CasassaClaudio M. Zicovich-WilsonCesare Pisani Regular Article 22 February 2006 Pages: 726 - 733
