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All 44 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 "A quantum chemical investigation of structures, vibrational spectra and electron affinities of the radicals of quinone model compounds" M. Nonella Photosynthesis Research 55, 1998, 253-259. Details "A Density Functional Investigation of Model Molecules for Ubisemiquinone Radical Anions" M. Nonella J. Phys. Chem. 102B, 1998, 4217-4225. Details "Site-specific isotope labeling demonstrates a large mesomeric resonance effect of the methoxy groups on the carbonyl frequency of ubiquinones" Boullais, C., Nabedryk, E., Burie, J.-R., Nonella, M., Mioskowski, C., and Breton, J. Photosynthesis Research 55, 1998, 247-252. Details " A Quantum Chemical Investigation of the C-O Bond Length and Stretching Mode of the Phenolate Anion" M. Nonella, H.U. Sutter J. Phys. Chem. 102A, 1998, 10128-10133. Details "A reinvestigation of the n2 and n3 modes of 1,4-benzoquinone on the basis of a quantum mechanical harmonic force field" M. Nonella Chem. Phys. Lett. 280, 1997, 91-94 Details "Importance of the Conformation of Methoxy Groups on the Vibrational and Electrochemical Properties of Ubiquinones" Burie, J.-R., Boullais, C., Nonella, M., Mioskowski, C., Nabedryk, E. and Breton, J. J. Phys. Chem. 101B, 1997, 6607-6617 Details "Quantum Chemical Investigation of Structures, Rotational Barriers, and Vibrational Spectra of the Rotamers of Ethyl Nitrite (CH3CH2ONO)" Suter, H.U. and Nonella, M. J. Phys. Chem. 101A, 1997, 5580-5586. Details "Structures and Vibrational Spectra of p-Benzoquinone in Different Oxidation and Protonation States: A Density Functional Study" M. Nonella J. Phys. Chem. 101, 1997, 1235-1246. Details "Effect of Charge Distribution on the Electrostatic Chromophore-Protein Interactions in Bacteriorhodopsin" M. Nonella J. Comp. Chem. 18, 1997, 677-693. Details "MRCI Calculations of the Ground and Excited State Potential Energy Surfaces of the 2,4-Pentadien-1-iminium Cation." M. Nonella, J.A. Dobado J. Phys. Chem. 100, 1996, 18282-18288. Details "Theoretical Investigation on the Reactivity of 6-amino-3-methylpyrimidin- 4(3H)-ones Towards DMAD, Tandem Diels-Alder Retro Diels-Alder (DA/RDA) Reaction." Cobo, J., Melguizo, M., Nogueras, M., Sanchez, A., Dobado, J.A. and Nonella, M. Tetrahedron 52, 1996, 13721-13732. Details "Density Functional Investigation of Methoxy-Substituted p-Benzoquinones: Conformational Analysis and Harmonic Force Fields of 2-Methoxy- and 2,3- Dimethoxy-1,4-benzoquinone." Nonella, M. and Brändli, C. J. Phys. Chem. 100, 1996, 14549-14559. Details "Structures and harmonic force fields of 1,4-naphthoquinone and naphthalene: a density functional study." M. Nonella J. Molec. Struct. (THEOCHEM) 362, 7-21, (1996) Details "Density Functional Investigation of Structures and Harmonic Force Fields of Methyl-Substituted p-Benzoquinones" M. Nonella J. Phys. Chem. 100, 1996, 20148-20155. Details "An unscaled quantum mechanical force field for p-benzoquinone" M. Nonella, P. Tavan
Chem. Phys. 199: 19-32, 1995 Details "Semiempirical normal modes analysis of naphtoquinone" J.-R. Burie, M. Nonella, E. Nabedryk, P. Tavan, J. Breton Proceedings of the Fifth European Conference on the Spectroscopy of Biological Macromolecules, 1993 Details "The Geometry of the Neutral, Protonated, or Coordinated Purine Derivatives Hypoxanthine, Xanthine, Allopurinol, and Alloxanthine: Quantum Chemical and X-ray Crystallographic Studies." M. Nonella, G. Hänggi and E. Dubler J. Mol. Struct. (THEOCHEM)
1993, 279, 173 (not a BMO Publikation)Details "BR at work: A computer animation for the 13-14-cis model of the photochemical cycle of bacteriorhodopsin. " H. Grubmüller, K. Döhring, P. Tavan, M. Nonella, and D. Oesterhelt J. Mol. Graphics 11: 258. Details "Molecular Dynamics Simulation of Electron Transfer in Proteins - Theory and Application to Q Q Transfer in the Photosynthetic Reaction Center." M. Nonella and K. Schulten J. Phys. Chem.
1991, 95, 2059 (not a BMO Publikation)Details "Molecular Dynamics Investigation of the Interaction between DNA and Distamycin." K. Boehncke, M. Nonella, A.H.-J. Wang and K. Schulten Biochemistry 1991,
30, 5465 (not a BMO Publikation)Details "Structure of Bacteriorhodopsin and in situ Isomerization of Retinal: A Molecular Dynamics Study." M. Nonella, A. Windemuth and K. Schulten J. of Photochemistry and
Photobiology 1991,
54, 937 (not a BMO Publikation)Details "Photodissociation of ClNO in the S-state: A quantum mechanical ab initio study." R. Schinke, M. Nonella, H.U. Suter and J.R. Huber J. Chem. Phys.
1990, 93, 1096 (not a BMO Publikation)Details "Theoretical investigation of the dynamics of HONO: vibrational predissociation in the electronically excited state ." S. Hennig, A. Untch, R. Schinke, M. Nonella and J.R. Huber Chem.
Phys.
1989, 129, 93 (not a BMO Publikation)Details "Photodissociation of CHO-NO in the first absorption band: A three-dimensional classical trajectory study." M. Nonella, J.R. Huber, A. Untch and R. Schinke J. Chem. Phys.
1989, 91, 194 (not a BMO Publikation)Details "Diffuse vibrational structures in photoabsorption spectra: A comparison of CHO-NO and CHS-NO using two-dimensional ab initio potential energy surfaces." R. Schinke, S. Hennig, A. Untch, M. Nonella and J.R. Huber J.
Chem. Phys. (not a BMO Publikation)Details "The electronic dipole moments of propynale in the electronic states" M. Nonella, T.-K. Ha, H. Lischka and J.R. Huber Chem. Phys. Lett.
1988, 144, 445 (not a BMO Publikation)Details "Photolytic preparation and isomerization of HNSO, HOSN, HSNO and HONS in an argon matrix. An experimental and theoretical study." M. Nonella, T.-K. Ha and J.R. Huber J. Phys. Chem.
1987, 91, 5203 (not a BMO Publikation)Details "Photodissociation dynamics of methyl nitrite (CHO-NO) in the 300-400 nm range: An ab initio quantum mechanical study." S. Hennig, V. Engel, R. Schinke, M. Nonella and J.R. Huber J.
Chem. Phys.
1987, 87, 3522. (not a BMO Publikation)Details "thesis, Universität Zürich" M. Nonella (not a BMO Publikation) Details "Infrared spectra, normal coordinate analysis and photodecomposition of matrix-isolated NHNO, NHNO, NDNO and NDNO." M. Nonella, R.P. Müller and J.R. Huber J. Molec. Spectry. 1985, 112, 142. (not a BMO Publikation)Details "Photodissociation of methyl nitrite: An MCSCF calculation of the potential surface." M. Nonella, J.R. Huber Chem. Phys. Lett.
1986, 131, 376 (not a BMO Publikation)Details "UV-, VIS-, IR-light-induced isomerization in HSNO in a low temperature matrix." M. Nonella, R.P. Müller, J.R. Huber J. Molec. Spectry. 112, 142.
1985 (not a BMO Publikation)Details "HNO, an intermediate in (light-induced) rearrangements reactions of nitrosooxy compounds and nitrosamines." R.P. Müller, S. Murata, M. Nonella and J.R. Huber Helv. Chim. Acta 1984, 67, 953 (not a BMO Publikation)Details "The triplet state decay (T1(nπ*) → S0) of benzaldehydes in the diluted gas phase." U. Brühlmann, M. Nonella, P.Russegger and J.R. Huber Chem. Phys. 1983, 81, 439. (not a BMO Publikation)Details |
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Letzte Änderung: 2016-09-01 03:17
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