1. The 60th Birthday of Nino Russo

   • V. Barone
   • T. Marino
   • M. Toscano

   Editorial 22 April 2008 Pages: 321 - 323

2. Ab initio characterization of XH₃ (X=N, P). I. Ammonia, phosphine and their related ions and radicals: structure and thermochemistry

   • Cristina Puzzarini

   Regular Article 15 March 2008 Pages: 325 - 336

3. On the properties of natural orbitals for chemical valence

   • Mariusz Radoń

   Regular Article 07 March 2008 Pages: 337 - 339

4. An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity S_N2 reactions

   • Victor Polo
   • Patricio Gonzalez-Navarrete
   • Juan Andres

   Regular Article 29 February 2008 Pages: 341 - 349

5. Analysis of the metal–ligand bonds in [Mo(X)(NH₂)₃] (X = P, N, PO, and NO), [Mo(CO)₅(NO)]⁺, and [Mo(CO)₅(PO)]⁺

   • Giovanni F. Caramori
   • Gernot Frenking

   Regular Article 12 March 2008 Pages: 351 - 361

6. Quantitative derivation of the bijective link between molecular data and UV–visible absorption spectra for diluted molecules: guidelines for non specialists

   • Rémy Fortrie
   • Henry Chermette

   Regular Article 07 March 2008 Pages: 363 - 374

7. Electric field response of molecular reactivity descriptors: a case study

   • Rahul Kar
   • Sourav Pal

   Regular Article 20 March 2008 Pages: 375 - 383

8. MP2 Study of synergistic effects between X–H/π (X = C,N,O) and π–π interactions

   • David Quiñonero
   • Antonio Frontera
   • Pere M. Deyà

   Regular Article 19 February 2008 Pages: 385 - 393

9. Theoretical study of the gas-phase ethane C–H and C–C bonds activation by bare niobium cation

   • M. C. Michelini
   • I. Rivalta
   • E. Sicilia

   Regular Article 29 February 2008 Pages: 395 - 403

10. On the TD-DFT UV/vis spectra accuracy: the azoalkanes

    • Denis Jacquemin
    • Eric A. Perpète
    • Carlo Adamo

    Regular Article 26 February 2008 Pages: 405 - 410

11. Ligand binding properties of cobalamins

    • Dorota Rutkowska-Zbik
    • Malgorzata Witko
    • Grazyna Stochel

    Regular Article 05 March 2008 Pages: 411 - 419

12. Interaction of uranyl ion with few molecules of water: thought (computational) scenarios with hydrogen bonding motif

    • Victor Ya. Antonchenko
    • Eugene S. Kryachko

    Regular Article 05 March 2008 Pages: 421 - 428

13. Proton catalyzed hydrolytic deamination of cytosine: a computational study

    • V. Labet
    • A. Grand
    • L. A. Eriksson

    Regular Article 26 February 2008 Pages: 429 - 435

14. Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods

    • Sandra Schinzel
    • Robert Müller
    • Martin Kaupp

    Regular Article 28 February 2008 Pages: 437 - 445

15. Competition between Bailar and Ray-Dutt paths in conformational interconversion of tris-chelated complexes: a DFT study

    • Mario Amati
    • Francesco Lelj

    Regular Article 29 February 2008 Pages: 447 - 457

16. Theoretical investigation of the catalytic mechanism of the protein arginine deiminase 4 enzyme

    • M. Leopoldini
    • T. Marino
    • M. Toscano

    Regular Article 12 March 2008 Pages: 459 - 466

17. Theoretical study of the biologically important dioxo diiron diamond core structures

    • Lisa M. Pérez
    • Charles Edwin Webster
    • Michael B. Hall

    Regular Article 15 April 2008 Pages: 467 - 478

18. Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations

    • Rui Zhu
    • Florian Janetzko
    • Dennis R. Salahub

    Regular Article 08 April 2008 Pages: 479 - 489

19. The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations

    • Roberto Improta
    • Vincenzo Barone

    Regular Article 04 January 2008 Pages: 491 - 497

20. Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach

    • Giuseppe Brancato
    • Nadia Rega
    • Vincenzo Barone

    Regular Article 29 April 2008 Pages: 499 - 506

21. A theoretical investigation on the interaction of a new gene vector with DNA

    • Laurence Petit
    • Laurent Joubert
    • Carlo Adamo

    Regular Article 05 March 2008 Pages: 507 - 513

22. Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase

    • Shi-Lu Chen
    • Wei-Hai Fang
    • Fahmi Himo

    Regular Article 07 March 2008 Pages: 515 - 522

23. Computational methods applied to the discovery of stem cell factor ligands

    • Stefano Alcaro
    • Lorenzo Gontrani
    • Francesco Ortuso

    Regular Article 13 March 2008 Pages: 523 - 531

24. Protein–protein recognition: a computational mutagenesis study of the MDM2–P53 complex

    • Irina S. Moreira
    • Pedro A. Fernandes
    • Maria J. Ramos

    Regular Article 26 March 2008 Pages: 533 - 542

25. On the nature of the interaction between H₂ and metal-organic frameworks

    • Agnieszka Kuc
    • Thomas Heine
    • Hélio A. Duarte

    Regular Article 26 March 2008 Pages: 543 - 550

26. Ab initio modeling of TiO₂ nanosheets

    • Andrea Vittadini
    • Maurizio Casarin

    Regular Article 29 February 2008 Pages: 551 - 556

27. Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques

    • Alfonso Pedone
    • Gianluca Malavasi
    • M. Cristina Menziani

    Regular Article 12 March 2008 Pages: 557 - 564

28. Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk

    • Alberto Roldán
    • Francesc Viñes
    • Konstantin M. Neyman

    Regular Article 26 February 2008 Pages: 565 - 573

29. Adsorption of transition metal atoms on the NiO(100) surface and on NiO/Ag(100) thin films

    • Fabrizio Cinquini
    • Livia Giordano
    • Gianfranco Pacchioni

    Regular Article 23 February 2008 Pages: 575 - 582

30. Zn₇Cu₆: a magic cluster of brass?

    • Jessica Botticelli
    • René Fournier
    • Min Zhang

    Regular Article 26 February 2008 Pages: 583 - 589

31. Evaluation of translational friction coefficients of micro-sized spherical probes in nematic liquid crystals

    • Antonino Polimeno
    • Silvia Carlotto

    Regular Article 04 January 2008 Pages: 591 - 597