Articles de membres de la XRQTC seleccionats pel JACS

JACS beta acaba de publicar JACS Select # 3 dedicat a “Molecular Modeling of Complex Chemical Systems”  que inclou 3 articles de membres de la XRQTC que s’indican més avall. A més, la figura que ilustra el nombre especial es d’un d’aquests articles i un membre de la xarxa ha escrit un dels
spotlight que comenten cadascun dels articles seleccionats.

On the Origin of Alternating Bond Distortions and the Emergence of Chirality in Polyoxometalate Anions
Likai Yan,‡ Xavier López,*,† Jorge J. Carbó ,† Richard Sniatynsky,§ Dean C. Duncan,*,§ and Josep M. Poblet*,†
J. Am. Chem. Soc., 2008, 130 (26), 8223–8233
Publication Date (Web): June 4, 2008 (Article)
DOI: 10.1021/ja711008n

How the C – O Bond Breaks during Methanol Decomposition on Nanocrystallites of Palladium Catalysts
Ilya V. Yudanov,†,‡ Alexei V. Matveev,† Konstantin M. Neyman,§ and Notker Rösch*,†
J. Am. Chem. Soc., 2008, 130 (29), 9342–9352
Publication Date (Web): June 25, 2008 (Article)
DOI: 10.1021/ja078322r

An extended conical intersection seam associated with a manifold of decay paths: Excited-state intramolecular proton transfer in O-hydroxybenzaldehyde
Migani, A., Blancafort, L., Robb, M.A., DeBellis, A.D.
J. Am. Chem. Soc., 2007, 130 (22), 6932–6933
Publication Date (Web): May 13, 2008 (Communication)
DOI: 10.1021/ja8013924

Un altre article de l’Institut de Química Computacional de la Universitat de Girona, escrit per la Dra. Annapaola Migani, postdoc de la XRQTC, ha estat seleccionat per al JACS Image Challenge. Més informació

Calculations Predict Rapid Tunneling by Carbon from the Vibrational Ground State in the Ring Opening of Cyclopropylcarbinyl Radical at Cryogenic Temperatures
Ayan Datta, David A. Hrovat and Weston Thatcher Borden
J. Am. Chem. Soc.; (Article), 2008, 130 (21), 6684–6685; DOI: 10.1021/ja801089p