1-7
Preface
Preface
Marco Garavelli and Michael A. Robb
9-24
Regular Article
Open AccessImproved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia
Zhen Hua Li, Rosendo Valero and Donald G. Truhlar
25-34
Regular Article
Potential energy surface and kinetics of the helix–coil transition in a 33-peptide
Giorgia Brancolini, Alessandro Venturini and Francesco Zerbetto
35-46
Regular Article
A multireference perturbation theory study on the vertical electronic spectrum of thiophene
Mariachiara Pastore, Celestino Angeli and Renzo Cimiraglia
47-52
Regular Article
Quantum dynamics of H atom transmission across carbon nanotubes
Dimitrios Skouteris, Osvaldo Gervasi and Antonio Laganà
53-65
Regular Article
Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures
F. Marinetti, E. Coccia, E. Bodo, F. A. Gianturco and E. Yurtsever, et al.
67-73
Regular Article
SERS effect in CO physisorbed on homogeneous and core-shell nanoparticle aggregates
S. Bruzzone, M. Malvaldi, G. P. Arrighini and C. Guidotti
75-80
Regular Article
Protonated acetylene revisited
Brian T Psciuk, Victor A. Benderskii and H. Bernhard Schlegel
81-87
Regular Article
Electronic excitation in a
syn
-tetrasilane: 1,1,2,2,3,3, 4,4-octamethyltetrasilacyclopentane
Raül Crespo, Mari Carmen Piqueras and Josef Michl
89-97
Regular Article
Magnetotropicity of phosphole and its arsenic analogue
Stefano Pelloni and Paolo Lazzeretti
99-106
Regular Article
Nonlinear optical properties of C60 with explicit time-dependent electron dynamics
Garth A. Jones, Angela Acocella and Francesco Zerbetto
107-112
Regular Article
C6 dispersion coefficients from reduced dipole pseudospectra
Giuseppe Figari, Marina Rui, Camilla Costa and Valerio Magnasco
113-121
Regular Article
Effects of protonation on proton transfer processes in Watson–Crick adenine–thymine base pair
M. Noguera, M. Sodupe and J. Bertrán
123-127
Regular Article
The ring current in cyclopropane
Patrick W. Fowler, Jon Baker and Mark Lillington
129-134
Regular Article
Quantum mechanical studies on the existence of a trigonal bipyramidal phosphorane intermediate in enzymatic phosphate ester hydrolysis
Imre Berente, Tamás Beke and Gábor Náray-Szabó
135-142
Regular Article
Rank-1 approximation to the van der Waals interaction
Yet another formula for dispersion constants
Gian Luigi Bendazzoli
143-148
Regular Article
UV-vis spectra of
p
-benzoquinone anion radical in solution by a TD-DFT/PCM approach
Vincenzo Barone, Roberto Improta, Giovanni Morelli and Fabrizio Santoro
149-163
Regular Article
Tuning the physisorption of molecular hydrogen: binding to aromatic, hetero-aromatic and metal-organic framework materials
Fabrizia Negri and Nadja Saendig
165-171
Regular Article
Intramolecular interactions and
cis
peptidic bonds
Pierre-François Loos, Xavier Assfeld and Jean-Louis Rivail
173-183
Regular Article
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, Luis Serrano-Andrés, Manuela Merchán and Marco Garavelli
185-191
Regular Article
Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin
Angela Strambi, Pedro B. Coto, Nicolas Ferré and Massimo Olivucci
193-201
Regular Article
New computational evidence for the catalytic mechanism of carbonic anhydrase
Gian Pietro Miscione, Marco Stenta, Domenico Spinelli, Ernst Anders and Andrea Bottoni
203-210
Regular Article
A computer simulation of model discotic dimers
Isabella Miglioli, Luca Muccioli, Silvia Orlandi, Matteo Ricci and Roberto Berardi, et al.
211-218
Regular Article
Potential energy functions for an intramolecular proton transfer reaction in the ground and excited state
Alessandro Cembran and Jiali Gao
219-240
Regular Article
A tunable QM/MM approach to chemical reactivity, structure and physico-chemical properties prediction
Piero Altoè, Marco Stenta, Andrea Bottoni and Marco Garavelli
241-251
Regular Article
An analytical second-order description of the S
0
/S
1
intersection seam: fulvene revisited
Fabrizio Sicilia, Michael J. Bearpark, Lluìs Blancafort and Michael A. Robb
253-264
Regular Article
Germyl mesolytic dissociations in the allylgermane and penta- 2,4-dienylgermane radical anions. A theoretical study
Paola Antoniotti, Claudio Carra, Andrea Maranzana and Glauco Tonachini
265-269
Regular Article
The constitution of 2-hydroxypyridine in aqueous solution
Saul Wolfe, Noham Weinberg and Yihhuang Hsieh
271-279
Regular Article
Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline
Alexander V. Gaenko, Ajitha Devarajan, Laura Gagliardi, Roland Lindh and Giorgio Orlandi