| Recent Publications: | | "IR Spectra of Phosphate Ions in Aqueous Solution:
Predictions of a DFT/MM Approach Compared with Observations"
M Klähn, G Mathias, C Kötting, M Nonella, J Schlitter, K Gerwert, and P Tavan
J. Phys. Chem. A 108, 6186-6194 (2004). details
"The Infrared Spectrum of p-Benzoquinone in Water Obtained from a Hybrid Molecular Dynamics Simulation"
Marco Nonella, Gerald Mathias, Paul Tavan
J. Phys. Chem. A 107, 8638 - 8647 (2003) details
"A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water
"
G. Mathias, B. Egwolf, M. Nonella, and P. Tavan
J. Chem. Phys. 118, 10847-10860 (2003) details
"Structures and vibrational frequencies of the quinones in
Rb. Sphaeroides derived by a combined
density functional / molecular mechanics approach."
M. Nonella, G. Mathias, M. Eichinger, and P. Tavan
J. Phys. Chem. B 107: 316-322 (2003) details
"Vibrational Analysis of Carbonyl Modes in Different Stages of Light-Induced Cyclopyrimidine Dimer Repair Reactions"
M. Schmitz, P. Tavan, M. Nonella
Chem. Phys. Lett. 349, 342-348 (2001) details
"Electrostatic protein-chromophore interactions promote the all-trans → 13-cis isomerization of the protonated retinal Schiff base in Bacteriorhodopsin: An ab initio
CASSCF/MRCI study."
M. Nonella
J. Phys. Chem. 104B, 2000, 11379-11388. details
"Femtosecond spectroscopy and model calculations for an understanding of the primary reaction in bacteriorhodopsin"
W. Zinth, A. Sieg, P. Huppmann, T. Blankenhorn, D. Oesterhelt, M. Nonella
Ultrafast Phenomena XII, Springer Series in Chem. Physics 66, Eds. T. Elsaesser, S. Mukamel, M.M. Murnane, N.F. Scherer (2000) 680 - 682 details
"Formation of phenolate anion-counter ion complexes can explain the vibrational properties of the phenolate anion in solution"
M. Nonella, H.U. Sutter
J. Phys. Chem. 103A, 1999, 7867-7871. details
"A Generalized Resonance Model for Substituted 1,4-Benzoquinones"
M. Nonella
J. Phys. Chem. 103A, 1999, 7069-7075 details
"Vibrational spectrum and torsional potential of 2-methoxy-3-methyl-1,4-benzoquinone"
M. Nonella, C. Boullais, C. Mioskowski, E. Nabedryk, J. Breton
J. Phys. Chem. 103B, 1999, 6363-6370. details
alle 44 Publikationen |
