1. Theoretical and computational chemistry in Italy: an overview

   • Vincenzo Barone

   Regular Article 13 December 2006 Pages: 599 - 602

2. Computational NMR spectroscopy: reversing the information flow

   • Alessandro Bagno
   • Giacomo Saielli

   Regular Article 19 December 2006 Pages: 603 - 619

3. Structural and new spectroscopic properties of neutral \([\hbox{M(dmit)}_{\bf 2}] (\hbox{dmit} = \hbox{C}_{\bf 3} \hbox{S}_{\bf 5}^{\bf 2-}\), 1,3-dithiole-2-thione-4,5-dithiolate) and \([\hbox{M}(\hbox{H}_{\bf 2}\hbox{timdt})_{\bf 2}](\hbox{H}_{\bf 2}\hbox{timdt} = \hbox{H}_{\bf 2} \hbox{C}_{\bf 3} \hbox{N}_{\bf 2} \hbox{S}_{\bf 3}^{\bf 1-}\), monoanion of imidazolidine-2,4,5-trithione) complexes within the density functional approach

   • Pina Romaniello
   • Francesco Lelj
   • Francesco A. Devillanova

   Regular Article 05 January 2007 Pages: 621 - 635

4. Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin

   • Andrea Amadei
   • Marco D’Abramo
   • Massimiliano Aschi

   Regular Article 10 January 2007 Pages: 637 - 647

5. Interaction of NH\(({X}^{3}{\Sigma}^{-})\) with Rb and Cs atoms: similarities and differences from an highly correlated ab initio study

   • Mario Tacconi
   • Enrico Bodo
   • Franco A. Gianturco

   Regular Article 12 January 2007 Pages: 649 - 662

6. Chemistry of and on TiO₂-anatase surfaces by DFT calculations: a partial review

   • Andrea Vittadini
   • Maurizio Casarin
   • Annabella Selloni

   Regular Article 08 December 2006 Pages: 663 - 671

7. Theoretical modeling of the benzoic acid adsorption on the GaAs (001)-β₂(2 × 4) oxidized surface

   • Maria Francesca Iozzi
   • Maurizio Cossi

   Regular Article 26 January 2007 Pages: 673 - 683

8. Extremely localized molecular orbitals: theory and applications

   • Maurizio Sironi
   • Alessandro Genoni
   • Michela Ghitti

   Regular Article 05 January 2007 Pages: 685 - 698

9. Theoretical mechanistic studies on oxidation reactions of some saturated and unsaturated organic molecules

   • G. Ghigo
   • A. Maranzana
   • G. Tonachini

   Regular Article 13 December 2006 Pages: 699 - 707

10. Few-body quantum and many-body classical hyperspherical approaches to reactions and to cluster dynamics

    • A. Lombardi
    • F. Palazzetti
    • M. B. Sevryuk

    Regular Article 12 December 2006 Pages: 709 - 721

11. Computational approaches to shed light on molecular mechanisms in biological processes

    • Giorgio Moro
    • Laura Bonati
    • Giuseppe Zampella

    Regular Article 12 December 2006 Pages: 723 - 741

12. New perspectives in multireference perturbation theory: the n-electron valence state approach

    • Celestino Angeli
    • Mariachiara Pastore
    • Renzo Cimiraglia

    Regular Article 12 December 2006 Pages: 743 - 754

13. Non-stationary states in chemistry

    • Alessandro Lami
    • Giovanni Villani

    Regular Article 09 January 2007 Pages: 755 - 764

14. The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes

    • Monica Leopoldini
    • Tiziana Marino
    • Marirosa Toscano

    Regular Article 06 February 2007 Pages: 765 - 779

15. Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride

    • Silvia Casassa
    • Migen Halo
    • Cesare Pisani

    Regular Article 13 December 2006 Pages: 781 - 791

16. A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine

    • Giuliano Alagona
    • Caterina Ghio
    • Susanna Monti

    Regular Article 05 January 2007 Pages: 793 - 803

17. Chemistry at surfaces: from ab initio structures to quantum dynamics

    • Giorgio Lanzani
    • Rocco Martinazzo
    • Gian Franco Tantardini

    Regular Article Open access 05 January 2007 Pages: 805 - 825

18. Theory of oxides surfaces, interfaces and supported nano-clusters

    • Fabrizio Cinquini
    • Cristiana Di Valentin
    • Gianfranco Pacchioni

    Regular Article 13 December 2006 Pages: 827 - 845

19. Chemical insight into electron density and wave functions: software developments and applications to crystals, molecular complexes and materials science

    • Luca Bertini
    • Fausto Cargnoni
    • Carlo Gatti

    Regular Article 09 January 2007 Pages: 847 - 884

20. Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations

    • Claudio Amovilli
    • Ivo Cacelli
    • Alessandro Tani

    Regular Article 19 December 2006 Pages: 885 - 901

21. Magnetotropicity of five-membered heterocyclic molecules

    • Stefano Pelloni
    • Paolo Lazzeretti

    Regular Article 13 December 2006 Pages: 903 - 913

22. Electron-transfer in molecular functional materials

    • Anna Painelli
    • Francesca Terenziani
    • Zoltán G. Soos

    Regular Article 22 December 2006 Pages: 915 - 931

23. A computational multiscale strategy to the study of amorphous materials

    • G. Malavasi
    • M. C. Menziani
    • P. Ugliengo

    Regular Article 28 February 2007 Pages: 933 - 942

24. Recent advances in molecular photoionization by density functional theory based approaches

    • M. Stener
    • D. Toffoli
    • P. Decleva

    Regular Article 13 December 2006 Pages: 943 - 956

25. Electron transfer rates and Franck–Condon factors: an application to the early electron transfer steps in photosynthetic reaction centers

    • Raffaele Borrelli
    • Mariangela Di Donato
    • Andrea Peluso

    Regular Article 19 December 2006 Pages: 957 - 967

26. Investigation of electric-field-gradient-induced birefringence in H₂ and D₂

    • A. D. Buckingham
    • Sonia Coriani
    • Antonio Rizzo

    Regular Article 10 January 2007 Pages: 969 - 977

27. Investigation of electric-field-gradient-induced birefringence in H₂ and D₂

    • A. D. Buckingham
    • Sonia Coriani
    • Antonio Rizzo

    Erratum 30 March 2007 Pages: 979 - 979

28. The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules

    • Fabio Della Sala

    Regular Article 21 December 2006 Pages: 981 - 989

29. Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite

    • L. Valenzano
    • Y. Noël
    • R. Dovesi

    Regular Article 10 January 2007 Pages: 991 - 1000

30. Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach

    • Giuseppe Brancato
    • Vincenzo Barone
    • Nadia Rega

    Regular Article 23 January 2007 Pages: 1001 - 1015

31. Stochastic modelling of roto-translational motion of dyes in micellar environment

    • Diego Frezzato
    • Antonino Polimeno
    • Giorgio J. Moro

    Regular Article 15 December 2006 Pages: 1017 - 1027

32. A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase

    • Benedetta Mennucci
    • Chiara Cappelli
    • Jacopo Tomasi

    Regular Article 21 December 2006 Pages: 1029 - 1039

33. Light driven molecular switches: exploring and tuning their photophysical and photochemical properties

    • Piero Altoè
    • Fernando Bernardi
    • Giorgio Orlandi

    Regular Article 22 December 2006 Pages: 1041 - 1059

34. Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences

    • Fabrizio Santoro
    • Alessandro Lami
    • Massimo Olivucci

    Regular Article 10 January 2007 Pages: 1061 - 1072

35. Excited state properties of sizable molecules in solution: from structure to reactivity

    • Fabrizio Santoro
    • Vincenzo Barone
    • Roberto Improta

    Regular Article 05 January 2007 Pages: 1073 - 1084

36. Molecular properties and stacking of 1-substituted hexaalkoxy triphenylenes

    • Luca Muccioli
    • Roberto Berardi
    • Claudio Zannoni

    Regular Article 15 December 2006 Pages: 1085 - 1092

37. An integrated computational tool for the study of the optical properties of nanoscale devices: application to solar cells and molecular wires

    • Filippo De Angelis
    • Simona Fantacci
    • Antonio Sgamellotti

    Regular Article 05 January 2007 Pages: 1093 - 1104

38. Problems in molecular dynamics of condensed phases

    • Vincenzo Schettino
    • Riccardo Chelli
    • Gianni Cardini

    Regular Article 04 January 2007 Pages: 1105 - 1120

39. A gate mechanism indicated in the selectivity filter of the potassium channel KscA

    • J. Kóňa
    • M. Minozzi
    • P. Carloni

    Regular Article 13 January 2007 Pages: 1121 - 1129

40. Excited state dynamics with the direct trajectory surface hopping method: azobenzene and its derivatives as a case study

    • Giovanni Granucci
    • Maurizio Persico

    Regular Article 13 December 2006 Pages: 1131 - 1143

41. Gaussian grid: a computational chemistry experiment over a web service-oriented grid

    • N. Sanna
    • T. Castrignano
    • V. Barone

    Regular Article 15 December 2006 Pages: 1145 - 1152