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Universitätsprofessor/in em./i.R., Theoretische Chemie
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Die folgenden Publikationen sind in der Online-Universitätsbibliographie der Universität Duisburg-Essen verzeichnet. Weitere Informationen finden Sie gegebenenfalls auch auf den persönlichen Webseiten der Person.
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UV/Vis Spectral Study of the Self-aggregation of Pinacyanol Chloride in Ethanol–Water SolutionsIn: Journal of Solution Chemistry , Jg. 39 2010, Nr. 1, S. 121 – 130
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Binding of bivalent cations by hyaluronate in aqueous solutionIn: International Journal of Biological Macromolecules , Jg. 42 2008, Nr. 1, S. 33 – 40
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Electron promotion and electronic friction in atomic collision cascadesIn: New Journal of Physics (NJP) , Jg. 9 2007, 38
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On the role of electronic friction and electron promotion in kinetic excitation of solidsIn: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms , Jg. 255 2007, Nr. 1, S. 281 – 285
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The role of electronic friction of low-energy recoils in atomic collision cascadesIn: Nuclear Instruments & Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms , Jg. 258 2007, Nr. 1, S. 83 – 86
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Bond torsion affects the product distribution in the photoreaction of retinal model chromophoresIn: Journal of Molecular Modeling , Jg. 12 2006, Nr. 5, S. 713 – 721
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Ground and excited states of retinal Schiff base chromophores by multiconfigurational perturbation theoryIn: Biophysical Journal , Jg. 91 2006, Nr. 1, S. L07 – L09DOI (Open Access)
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Origin of Spectral Tuning in Rhodopsin : It Is Not the Binding PocketIn: Angewandte Chemie International Edition , Jg. 46 2006, Nr. 1-2, S. 269 – 271
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Excited state molecular dynamics of retinal model chromophoresIn: Phase Transitions , Jg. 78 2005, Nr. 1-3, S. 17 – 24
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Ab initio, tight-binding and QM/MM calculations of the rhodopsin chromophore in its binding pocketIn: Phase Transitions , Jg. 77 2004, Nr. 1-2, S. 31 – 45
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Calculation of a β-cyclodextrin-binaphthyl inclusion complex using density functional theoryIn: Phase Transitions , Jg. 77 2004, Nr. 1-2, S. 53 – 61
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Probing the Photochemical Funnel of a Retinal Chromophore Model via Zero-Point Energy Sampling Semiclassical DynamicsIn: Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols , Jg. 108 2004, Nr. 21, S. 4685 – 4693
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Inclusion Complexes of Dyes and Cyclodextrins : Modeling Supermolecules by Rigorous Quantum MechanicsIn: Journal of Inclusion Phenomena and Macrocyclic Chemistry , Jg. 44 2003, Nr. 1-4, S. 203 – 205
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Origin of the bathochromic shift in the early photointermediates of the rhodopsin visual cycle: a CASSCF/CASPT2 studyIn: International Journal of Quantum Chemistry , Jg. 95 2003, Nr. 6, S. 882 – 889
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Thr 94 and Wat2b Effect Protonation of the Retinal Chromophore in RhodopsinIn: Angewandte Chemie International Edition , Jg. 42 2003, Nr. 28, S. 3245 – 3247
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Aromaticity-more than only a p-sextetIn: Praxis der Naturwissenschaften – Chemie in der Schule , Jg. 51 2002, Nr. 3, S. 30 – 34
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CASPT2 calculation of the excited states of symmetric polyenyl cationsIn: Physical Chemistry, Chemical Physics (PCCP) , Jg. 4 2002, Nr. 14, S. 3305 – 3310
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Excited State Isomerization of Small Polyeneiminium Ions : The Influence of Initial Torsion and Methyl Substitution on Md-Calculated Reaction DynamicsIn: Phase Transitions , Jg. 75 2002, Nr. 1-2, S. 19 – 29
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A sterically hindered optically active pentamethine dyeIn: Tetrahedron Letters , Jg. 42 2001, Nr. 14, S. 2649 – 2651
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Ab initio (CASPT2) excited state calculations, including circular dichroism, of helically twisted cyanine dyesIn: Chirality , Jg. 13 2001, Nr. 9, S. 571 – 576
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Conformation and absolute configuration of 11,12-cyclopropyl retinal analogs - an RHF/DFT/CIS studyIn: Journal of Molecular Modeling , Jg. 7 2001, Nr. 5, S. 132 – 139
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Inherent chirality of the retinal chromophore in rhodopsin : a nonempirical theoretical analysis of chiroptical dataIn: Chirality , Jg. 13 2001, Nr. 1, S. 13 – 23
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Nonempirical Calculation of Polymethine Excited StatesIn: Angewandte Chemie International Edition , Jg. 40 2001, Nr. 17, S. 3189 – 3190
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The electronic spectra of symmetric cyanine dyes : A CASPT2 studyIn: Physical Chemistry, Chemical Physics (PCCP) , Jg. 3 2001, Nr. 18, S. 3906 – 3912
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A Molecular-Dynamics Study of the Rhodopsin Chromophore Using Ultrasoft PseudopotentialsIn: Progress of Theoretical Physics / Supplement , Jg. 138 2000, S. 107 – 112
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Fast Photoisomerization of a Rhodopsin Model : An Ab Initio Molecular Dynamics StudyIn: Angewandte Chemie International Edition , Jg. 39 2000, Nr. 15, S. 2784 – 2786
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A tolan substituted optically active spiropyranIn: Tetrahedron: Asymmetry , Jg. 10 1999, Nr. 23, S. 4485 – 4494
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Hyperconjugation Discriminates between Helically Twisted Cyanine DyesIn: The Journal of Organic Chemistry , Jg. 64 1999, Nr. 3, S. 1071 – 1073
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Interconversion pathways of the protonated β-ionone Schiff base : An ab initio molecular dynamics studyIn: International Journal of Quantum Chemistry , Jg. 75 1999, Nr. 3, S. 141 – 145
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Structure and dynamics of helically twisted cyanine dyesIn: Chemical Physics , Jg. 243 1999, Nr. 1-2, S. 179 – 188
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Absolute Sense of Twist of the C12–C13 Bond of the Retinal Chromophore in Rhodopsin : Semiempirical and Nonempirical Calculations of Chiroptical DataIn: Angewandte Chemie International Edition , Jg. 37 1998, Nr. 13-14, S. 1893 – 1895
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Influence of DFT-calculated electron correlation on energies and geometries of retinals and of retinal derivatives related to the bacteriorhodopsin and rhodopsin chromophoresIn: Journal of Molecular Structure: THEOCHEM , Jg. 430 1998, S. 209 – 218
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A Spiroindolinopyran with Switchable Optical ActivityIn: Angewandte Chemie International Edition , Jg. 36 1997, Nr. 8, S. 881 – 883
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A chiral arylazomethyleneindoline dyeIn: Tetrahedron: Asymmetry , Jg. 8 1997, Nr. 10, S. 1531 – 1533
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A split beam method for measuring time-resolved circular dichroismIn: Review of Scientific Instruments , Jg. 68 1997, Nr. 4, S. 1886 – 1888
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Evidence for the cyclodextrin mediated aggregation of cyanine dyes into oligomersIn: Journal of Inclusion Phenomena and Molecular Recognition in Chemistry , Jg. 27 1997, Nr. 1, S. 49 – 56
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Geometries and interconversion pathways of free and protonated b-ionone Schiff bases : An ab initio study of photoreceptor chromophore model compoundsIn: Chemical Physics , Jg. 225 1997, Nr. 1-3, S. 163 – 171
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Helically twisted chiral cyanine dyes : Influence of chromophore length on observed and calculated rotatory strengthsIn: Chirality , Jg. 9 1997, Nr. 3, S. 243 – 249
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All-trans- and 11-cis-retinal, their N-methyl Schiff base and N-methyl protonated Schiff base derivatives : a comparative ab initio studyIn: Journal of Molecular Structure: THEOCHEM , Jg. 369 1996, Nr. 1-3, S. 53 – 65
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Chiral Tri- and Pentamethinium Cyanine Dyes with 1,2,3,4-Tetrahydro-6-methylquinolyl End Groups : UV/Vis and CD Spectroscopy and Structure CorrelationsIn: Liebigs Annalen/Recueil 1996, Nr. 11, S. 1823 – 1831
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Electronic structure calculations on helicenes : Concerning the chirality of helically twisted aromatic systemsIn: Chemical Physics , Jg. 203 1996, Nr. 3, S. 309 – 316
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Synthesis of the First Chiral Bisindolyl Monomethinium Cyanine DyesIn: Liebigs Annalen/Recueil 1996, Nr. 6, S. 979 – 983
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Chirality, optical activity, and chirooptical measurement methodsIn: Pharmazeutische Zeitung , Jg. 140 1995, Nr. 4 , 9-12, 14, 16-18, 21-2
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Circular dichroism spectroscopy of the retinal chromophore during the photocycle of bacteriorhodopsin and its D96N mutant derivativeIn: Journal of Photochemistry and Photobiology B: Biology , Jg. 31 1995, Nr. 3, S. 139 – 144
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Ideal-gas properties of new refrigerants from quantum mechanical ab initio calculationsIn: International Journal of Thermophysics , Jg. 14 1993, Nr. 5, S. 993 – 1006
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Unexpected behavior of the retinylidene chromophore in the exciton interaction of chiral 1,2-cyclohexanediamine Schiff basesIn: Tetrahedron: Asymmetry , Jg. 4 1993, Nr. 1, S. 1 – 4
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Basis set and correlation energy dependence of geometry and harmonic frequencies of difluoroethane, CHF2CH3In: Journal of Computational Chemistry , Jg. 13 1992, Nr. 2, S. 142 – 147
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Boat-chair equilibria in free-base and protonated 2,3-dihydro-1H-1,4-benzodiazepines : A PM3-quantum-mechanical studyIn: The Journal of Organic Chemistry , Jg. 57 1992, Nr. 12, S. 3320 – 3328
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Conformational analysis and electronic structure calculations of S-1,2-bis(2-dibutenoyl)glycerol and S-1,2-bis(2,4-hexadienoyl)glycerol, two analogues of 1,2-bis(2,4-octadecadienoyl)-sn-glycero-3-phosphorylcholineIn: Macromolecular Theory and Simulations , Jg. 1 1992, Nr. 5, S. 311 – 320
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Is 1,2-bis(2,4-octadecadienoyl)-sn-glycero-3-phosphorylcholine (DODPC) an efficient chiral probe to study conformational changes in lipid membranes?In: Macromolecular Chemistry and Physics , Jg. 193 1992, Nr. 9, S. 2333 – 2343
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Circular Dichroism of a Chiral Cyanine Dye Dimer Trapped in γ‐CyclodextrinIn: Angewandte Chemie International Edition , Jg. 30 1991, Nr. 7, S. 869 – 870
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Intermolecular potentials of EDA complexes by semi-empirical theory dispersion energy terms in the PM3 methodIn: Tetrahedron , Jg. 46 1990, Nr. 2, S. 423 – 432
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Solvent-induced ring inversion in protonated 2,3-dihydro-1H-1,4-benzodiazepinesIn: Journal of the American Chemical Society: JACS , Jg. 112 1990, Nr. 5, S. 2019 – 2021
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Electronic structure calculations on phenanthrene and on a chiral phenanthrene derivativeIn: Zeitschrift für Physikalische Chemie , Jg. 162 1989, Nr. 1, S. 73 – 82
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Quantum-mechanically calculated properties for the development of quantitative structure-activity relationships (QSAR'S). pKA-values of phenols and aromatic and aliphatic carboxylic acidsIn: Chemosphere , Jg. 19 1989, Nr. 10-11, S. 1595 – 1609
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Electronic structure calculations of a chiral [2.2]metacyclophaneIn: Chemische Berichte, recueil , Jg. 121 1988, Nr. 1, S. 89 – 93
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Evidence for a Folded Conformation of Methotrexate in SolutionIn: Angewandte Chemie International Edition , Jg. 27 1988, Nr. 3, S. 423 – 424
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Chiral b-cyclocitral Schiff base : a combined spectroscopic and theoretical approach to a twisted enimine structureIn: Journal of the American Chemical Society: JACS , Jg. 109 1987, Nr. 21, S. 6486 – 6492
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Thermodynamics of hydrogen bond formation from temperature dependent CD spectroscopyIn: Journal of the Chemical Society, Chemical Communications 1986, Nr. 13, S. 1032 – 1034
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Synthesis, circular dichroism, and absolute configuration of two chiral indanylideneindansIn: Journal of the Chemical Society, Chemical Communications 1984, Nr. 24, S. 1696 – 1698
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The nature of the excited states in all-trans-retinal Schiff basesIn: Tetrahedron Letters , Jg. 25 1984, Nr. 40, S. 4487 – 4490
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Book Review: Organic Conformational Analysis and Stereochemistry from Circular Dichroism Spectroscopy. By David A. Lightner and Jeroôme E. GurstIn: Angewandte Chemie International Edition , Jg. 40 2001, Nr. 9, S. 1784 – 1785
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Molecules in ground and excited states - ab initio molecular dynamics as a computational tool in chemistryIn: International Symposium on Structure and Dynamics of Heterogeneous Systems: from atoms, molecules and clusters in complex environment to thin films and multilayers / International Symposium on Structure and Dynamics of Heterogeneous Systems ; 24 - 26 February 1999, Duisburg, Germany / Entel, Peter; Wolf, Dietrich (Hrsg.) 2000, S. 17 – 25
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Rhodopsin - structure, spectroscopy and dynamics of a chromophore in a truly heterogeneous environmentIn: International Symposium on Structure and Dynamics of Heterogeneous Systems: from atoms, molecules and clusters in complex environment to thin films and multilayers / International Symposium on Structure and Dynamics of Heterogeneous Systems ; 24 - 26 February 1999, Duisburg, Germany / Entel, Peter; Wolf, Dietrich (Hrsg.) 2000, S. 26 – 35
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Einführung in die Chemie, 3Köln: Verlagsges. Schulfernsehen 1979
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Einführung in die Chemie, 2Köln: Verlagsges. Schulfernsehen 1977
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Einführung in die Chemie : Band 1Köln: Verlagsges. Schulfernsehen 1975
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Einführung in die Chemie, 1Köln: Verlagsges. Schulfernsehen 1970
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UV-visible absorption spectroscopy, dyes and indicators applicationsIn: Encyclopedia of spectroscopy and spectrometry / Lindon, John C.; Tranter, George E.; Koppenaal, David W. (Hrsg.) 2017, S. 503 – 510