1. Preface

   • Marco Garavelli
   • Michael A. Robb

   Preface 12 June 2007 Pages: 1 - 7

2. Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia

   • Zhen Hua Li
   • Rosendo Valero
   • Donald G. Truhlar

   Regular Article Open access 06 March 2007 Pages: 9 - 24

3. Potential energy surface and kinetics of the helix–coil transition in a 33-peptide

   • Giorgia Brancolini
   • Alessandro Venturini
   • Francesco Zerbetto

   Regular Article 20 January 2007 Pages: 25 - 34

4. A multireference perturbation theory study on the vertical electronic spectrum of thiophene

   • Mariachiara Pastore
   • Celestino Angeli
   • Renzo Cimiraglia

   Regular Article 09 January 2007 Pages: 35 - 46

5. Quantum dynamics of H atom transmission across carbon nanotubes

   • Dimitrios Skouteris
   • Osvaldo Gervasi
   • Antonio Laganà

   Regular Article 13 January 2007 Pages: 47 - 52

6. Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures

   • F. Marinetti
   • E. Coccia
   • E. Yildirim

   Regular Article 23 January 2007 Pages: 53 - 65

7. SERS effect in CO physisorbed on homogeneous and core-shell nanoparticle aggregates

   • S. Bruzzone
   • M. Malvaldi
   • C. Guidotti

   Regular Article 26 January 2007 Pages: 67 - 73

8. Protonated acetylene revisited

   • Brian T Psciuk
   • Victor A. Benderskii
   • H. Bernhard Schlegel

   Regular Article 20 January 2007 Pages: 75 - 80

9. Electronic excitation in a syn-tetrasilane: 1,1,2,2,3,3, 4,4-octamethyltetrasilacyclopentane

   • Raül Crespo
   • Mari Carmen Piqueras
   • Josef Michl

   Regular Article 01 February 2007 Pages: 81 - 87

10. Magnetotropicity of phosphole and its arsenic analogue

    • Stefano Pelloni
    • Paolo Lazzeretti

    Regular Article 01 February 2007 Pages: 89 - 97

11. Nonlinear optical properties of C₆₀ with explicit time-dependent electron dynamics

    • Garth A. Jones
    • Angela Acocella
    • Francesco Zerbetto

    Regular Article 03 February 2007 Pages: 99 - 106

12. C₆ dispersion coefficients from reduced dipole pseudospectra

    • Giuseppe Figari
    • Marina Rui
    • Valerio Magnasco

    Regular Article 07 February 2007 Pages: 107 - 112

13. Effects of protonation on proton transfer processes in Watson–Crick adenine–thymine base pair

    • M. Noguera
    • M. Sodupe
    • J. Bertrán

    Regular Article 01 February 2007 Pages: 113 - 121

14. The ring current in cyclopropane

    • Patrick W. Fowler
    • Jon Baker
    • Mark Lillington

    Regular Article 10 February 2007 Pages: 123 - 127

15. Quantum mechanical studies on the existence of a trigonal bipyramidal phosphorane intermediate in enzymatic phosphate ester hydrolysis

    • Imre Berente
    • Tamás Beke
    • Gábor Náray-Szabó

    Regular Article 13 February 2007 Pages: 129 - 134

16. Rank-1 approximation to the van der Waals interaction

    • Gian Luigi Bendazzoli

    Regular Article 21 February 2007 Pages: 135 - 142

17. UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach

    • Vincenzo Barone
    • Roberto Improta
    • Fabrizio Santoro

    Regular Article 16 February 2007 Pages: 143 - 148

18. Tuning the physisorption of molecular hydrogen: binding to aromatic, hetero-aromatic and metal-organic framework materials

    • Fabrizia Negri
    • Nadja Saendig

    Regular Article 22 February 2007 Pages: 149 - 163

19. Intramolecular interactions and cis peptidic bonds

    • Pierre-François Loos
    • Xavier Assfeld
    • Jean-Louis Rivail

    Regular Article 15 February 2007 Pages: 165 - 171

20. About the intrinsic photochemical properties of the 11-cis retinal chromophore: computational clues for a trap state and a lever effect in Rhodopsin catalysis

    • Alessandro Cembran
    • Remedios González-Luque
    • Marco Garavelli

    Regular Article 22 February 2007 Pages: 173 - 183

21. Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin

    • Angela Strambi
    • Pedro B. Coto
    • Massimo Olivucci

    Regular Article 28 March 2007 Pages: 185 - 191

22. New computational evidence for the catalytic mechanism of carbonic anhydrase

    • Gian Pietro Miscione
    • Marco Stenta
    • Andrea Bottoni

    Regular Article 05 April 2007 Pages: 193 - 201

23. A computer simulation of model discotic dimers

    • Isabella Miglioli
    • Luca Muccioli
    • Claudio Zannoni

    Regular Article 20 March 2007 Pages: 203 - 210

24. Potential energy functions for an intramolecular proton transfer reaction in the ground and excited state

    • Alessandro Cembran
    • Jiali Gao

    Regular Article 28 March 2007 Pages: 211 - 218

25. A tunable QM/MM approach to chemical reactivity, structure and physico-chemical properties prediction

    • Piero Altoè
    • Marco Stenta
    • Marco Garavelli

    Regular Article 28 March 2007 Pages: 219 - 240

26. An analytical second-order description of the S ₀ /S ₁ intersection seam: fulvene revisited

    • Fabrizio Sicilia
    • Michael J. Bearpark
    • Michael A. Robb

    Regular Article 26 May 2007 Pages: 241 - 251

27. Germyl mesolytic dissociations in the allylgermane and penta- 2,4-dienylgermane radical anions. A theoretical study

    • Paola Antoniotti
    • Claudio Carra
    • Glauco Tonachini

    Regular Article 06 June 2007 Pages: 253 - 264

28. The constitution of 2-hydroxypyridine in aqueous solution

    • Saul Wolfe
    • Noham Weinberg
    • Yihhuang Hsieh

    Regular Article 22 May 2007 Pages: 265 - 269

29. Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline

    • Alexander V. Gaenko
    • Ajitha Devarajan
    • Giorgio Orlandi

    Regular Article 26 May 2007 Pages: 271 - 279