8. september 2008

Nye artikler fra instituttet

Salam J. J. Titinchi, Fadhil S. Kamounah, Hanna S. Abbo and Ole Hammerich. "The synthesis of mono- and diacetyl-9H-fluorenes. Reactivity and selectivity in the Lewis acid catalyzed Friedel-Crafts acetylation of 9H-fluorene".
ARKIVOC 2008 (xiii), 91-105.

M. P. Sulbaek Andersen, E. J. K. Nilsson, O. J. Nielsen, M. S. Johnson, M. D. Hurley, T. J. Wallington, R. Singh
Atmospheric chemistry of trans-CF3CH=CHCl: Kinetics of the gas-phase reactions with Cl atoms, OH radicals and O3
Journal of Photochemistry and Photobiology A: Chemistry, 199, 92 – 97, doi:10.1016/j.jphotochem.2008.05.013, 2008

K. Aidas, A. Møgelhøj, E. J. K. Nilsson, M. S. Johnson, K. V. Mikkelsen, O. Christiansen, P. Soderhjelm and J. Kongsted
On the performance of quantum chemical methods to predict solvatochromic effects.  The case of acrolein in aqueous solution
Journal of Chemical Physics, 128(19), 194503, 2008

M. S. Johnson and M. E. Goodsite
Applications of Theoretical Methods in Atmospheric Science
Advances in Quantum Chemistry, 55,  1 - 4, 2008, DOI: 10.1016/S0065-3276(07)00201-8.

S. Jørgensen, M. M.-L. Grage, G. Nyman and M. S. Johnson
Isotope Effects in Photodissociation: Chemical Reaction Dynamics and Implications for Atmospheres
Advances in Quantum Chemistry, 55,  101 - 136, 2008, DOI: 10.1016/S0065-3276(07)00207-9.

J. B. Simonsen, N. Rusteika, M. S. Johnson and T. I. Sølling
Atmospheric Photochemical Loss of H and H2 from Formaldehyde: The Relevance of Ultrafast Processes
Physical Chemistry and Chemical Physics 10, 674 - 680, 2008, DOI: 10.1039/b712757j.

S. O. Danielache, M. S. Johnson, S. Nanbu, M. M.-L. Grage, C. A. McLinden and N. Yoshida
Ab initio study of sulfur isotope fractionation in the reaction of OCS with OH
Chemical Physics Letters, 450, 214 – 220, 2008.

Atmospheric chemistry of trans-CF3CH = CHF: products and mechanisms of hydroxyl radical and chlorine atom initiated oxidation
Author(s): Javadi MS (Javadi, M. S.), Sondergaard R (Sondergaard, R.), Nielsen OJ (Nielsen, O. J.), Hurley MD (Hurley, M. D.), Wallington TJ (Wallington, T. J.) 
Source: ATMOSPHERIC CHEMISTRY AND PHYSICS  Volume: 8  Issue: 12  Pages: 3141-3147  Published: 2008 
 
Atmospheric chemistry of CF3CF=CH2: Products and mechanisms of Cl atom and OH radical initiated oxidation
Author(s): Hurley MD (Hurley, M. D.), Wallington TJ (Wallington, T. J.), Javadi MS (Javadi, M. S.), Nielsen OJ (Nielsen, O. J.) 
Source: CHEMICAL PHYSICS LETTERS  Volume: 450  Issue: 4-6  Pages: 263-267  Published: JAN 4 2008 
 
Comment on "Atmospheric chemistry of linear perfluorinated aldehydes: Dissociation kinetics of CnF2n+1CO radicals"
Author(s): Wallington TJ (Wallington, T. J.), Mabury SA (Mabury, S. A.), Hurley MD (Hurley, M. D.), Andersen MPS (Andersen, M. P. Sulbaek), Nielsen OJ (Nielsen, O. J.), Ellis DA (Ellis, D. A.), Martiril JW (Martiril, J. W.) 
Source: JOURNAL OF PHYSICAL CHEMISTRY A  Volume: 112  Issue: 3  Pages: 576-577  Published: JAN 24 2008 

Marko Schreiber, Mario R. Silva-Junior, Stephan P. A. Sauer and Walter Thiel:
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
J. Chem. Phys. 128, 134110 (2008)

Stephan P. A. Sauer and Patricio F. Provasi:
The Anomalous Deuterium Isotope Effect in the NMR Spectrum of Methane: An Analysis in Localized Molecular Orbitals
ChemPhysChem 9, 1259-1261 (2008)

Mathias A. S. Hass, Malene R. Jensen, and Jens J. Led
Probing Electric Fields in Proteins by NMR Spectroscopy
Proteins: Struct. Funct. Bioinfo. 2008, 72, 333–343

Mathias A. S. Hass, D. Flemming Hansen, Hans E. M. Christensen, Jens J. Led, and Lewis E. Kay
Characterization of Conformational Exchange of a Histidine Side-chain: 
Protonation, Rotamerization and Tautomerization of His61 in Plastocyanin from Anabaena variabilis
J. Am. Chem. Soc.  2008, 130, 8460-8470

Malene Ringkjøbing Jensen, Søren M. Kristensen, Camille Keeler, Hans E. M. Christensen, Michael E. Hodsdon, and Jens J. Led
Weak Self-Association of Human Growth Hormone Investigated by
Nitrogen-15 NMR Relaxation
Proteins: Struct. Funct. Bioinfo. 2008, 73, 161–172

C. Janfelt, R. Graesboll, F.R. Lauritsen
Characterization and optimization of membrane inlets for a miniature ion trap mass spectrometer operating at a high background pressure of humid air.
Int. J. Mass Spectrom. 276 (2008) 17-23

C.S. Pedersen, F.R. Lauritsen, A. Sysoev, A. Viitanen, J.M. Mäkelä, A. Adamov, J. Laakia. T. Mauriala, T. Kotiaho
Characterization of proton-bound acetate dimers in ion mobility spectrometry.
J. Am. Soc. Mass Spectrom. 19 (2008) 1361-1366

Atmospheric chemistry of trans-CF3CH = CHF: products and mechanisms of hydroxyl radical and chlorine atom initiated oxidation
Author(s): Javadi MS (Javadi, M. S.), Sondergaard R (Sondergaard, R.), Nielsen OJ (Nielsen, O. J.), Hurley MD (Hurley, M. D.), Wallington TJ (Wallington, T. J.)
Source: ATMOSPHERIC CHEMISTRY AND PHYSICS  Volume: 8  Issue: 12  Pages: 3141-3147  Published: 2008 

Atmospheric chemistry of CF3CF=CH2: Products and mechanisms of Cl atom and OH radical initiated oxidation
Author(s): Hurley MD (Hurley, M. D.), Wallington TJ (Wallington, T. J.), Javadi MS (Javadi, M. S.), Nielsen OJ (Nielsen, O. J.)
Source: CHEMICAL PHYSICS LETTERS  Volume: 450  Issue: 4-6  Pages: 263-267  Published: JAN 4 2008 

Comment on "Atmospheric chemistry of linear perfluorinated aldehydes: Dissociation kinetics of CnF2n+1CO radicals"
Author(s): Wallington TJ (Wallington, T. J.), Mabury SA (Mabury, S. A.), Hurley MD (Hurley, M. D.), Andersen MPS (Andersen, M. P. Sulbaek), Nielsen OJ (Nielsen, O. J.), Ellis DA (Ellis, D. A.), Martiril JW (Martiril, J. W.)
Source: JOURNAL OF PHYSICAL CHEMISTRY A  Volume: 112  Issue: 3  Pages: 576-577  Published: JAN 24 2008

M. R. Silva-Junior, M. Schreiber, S. P. A. Sauer and W. Thiel:
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
J. Chem. Phys. 129, 104103 (2008)