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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 - 130ISSN: 0095-9782; 1572-8927Online Volltext: dx.doi.org/
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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 - 40ISSN: 0141-8130; 1879-0003
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Electron promotion and electronic friction in atomic collision cascadesIn: New Journal of Physics (NJP) Jg. 9 (2007)ISSN: 1367-2630Online Volltext: dx.doi.org/
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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 - 285ISSN: 0168-583X; 1872-9584Online Volltext: dx.doi.org/
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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 - 86ISSN: 0168-583X; 1872-9584Online Volltext: dx.doi.org/
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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 - 721ISSN: 0948-5023; 1610-2940Online Volltext: dx.doi.org/
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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 - L09ISSN: 0006-3495; 1542-0086Online Volltext: dx.doi.org/ (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 - 271ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/
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Excited state molecular dynamics of retinal model chromophoresIn: Phase Transitions Jg. 78 (2005) Nr. 1-3, S. 17 - 24ISSN: 0141-1594; 1029-0338Online Volltext: dx.doi.org/
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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 - 45ISSN: 0141-1594; 1029-0338Online Volltext: dx.doi.org/
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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 - 61ISSN: 0141-1594; 1029-0338Online Volltext: dx.doi.org/
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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 - 4693ISSN: 1089-5639; 1520-5215Online Volltext: dx.doi.org/
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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 - 205ISSN: 1388-3127; 1573-1111; 0167-7861Online Volltext: dx.doi.org/
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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 - 889ISSN: 0020-7608; 1097-461XOnline Volltext: dx.doi.org/
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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 - 3247ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/
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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 - 34ISSN: 1617-5638; 0177-9516
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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 - 3310ISSN: 1463-9076; 1463-9084Online Volltext: dx.doi.org/
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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 - 29ISSN: 0141-1594; 1029-0338Online Volltext: dx.doi.org/
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A sterically hindered optically active pentamethine dyeIn: Tetrahedron Letters Jg. 42 (2001) Nr. 14, S. 2649 - 2651ISSN: 0040-4039; 1359-8562; 1873-3581Online Volltext: dx.doi.org/
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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 - 576ISSN: 0899-0042; 1520-636XOnline Volltext: dx.doi.org/
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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 - 139ISSN: 0948-5023; 1610-2940Online Volltext: dx.doi.org/
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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 - 23ISSN: 0899-0042; 1520-636XOnline Volltext: dx.doi.org/
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Nonempirical Calculation of Polymethine Excited StatesIn: Angewandte Chemie International Edition Jg. 40 (2001) Nr. 17, S. 3189 - 3190ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/
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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 - 3912ISSN: 1463-9076; 1463-9084Online Volltext: dx.doi.org/
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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 - 112ISSN: 0375-9687Online Volltext: dx.doi.org/
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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 - 2786ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/
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A tolan substituted optically active spiropyranIn: Tetrahedron: Asymmetry Jg. 10 (1999) Nr. 23, S. 4485 - 4494ISSN: 0957-4166Online Volltext: dx.doi.org/
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Hyperconjugation Discriminates between Helically Twisted Cyanine DyesIn: The Journal of Organic Chemistry Jg. 64 (1999) Nr. 3, S. 1071 - 1073ISSN: 1520-6904; 0022-3263Online Volltext: dx.doi.org/
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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 - 145ISSN: 0020-7608; 1097-461XOnline Volltext: dx.doi.org/
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Structure and dynamics of helically twisted cyanine dyesIn: Chemical Physics Jg. 243 (1999) Nr. 1-2, S. 179 - 188ISSN: 0301-0104; 1873-4421Online Volltext: dx.doi.org/
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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 - 1895ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/
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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 - 218ISSN: 0166-1280; 1872-7999Online Volltext: dx.doi.org/
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A Spiroindolinopyran with Switchable Optical ActivityIn: Angewandte Chemie International Edition Jg. 36 (1997) Nr. 8, S. 881 - 883ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/
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A chiral arylazomethyleneindoline dyeIn: Tetrahedron: Asymmetry Jg. 8 (1997) Nr. 10, S. 1531 - 1533ISSN: 0957-4166Online Volltext: dx.doi.org/
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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 - 1888ISSN: 1089-7623; 0034-6748Online Volltext: dx.doi.org/
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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 - 56ISSN: 0923-0750; 1573-1111Online Volltext: dx.doi.org/
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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 - 171ISSN: 0301-0104; 1873-4421Online Volltext: dx.doi.org/
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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 - 249ISSN: 0899-0042; 1520-636XOnline Volltext: dx.doi.org/
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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 - 65ISSN: 0166-1280; 1872-7999Online Volltext: dx.doi.org/
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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 - 1831ISSN: 0170-2041Online Volltext: dx.doi.org/
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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 - 316ISSN: 0301-0104; 1873-4421
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Synthesis of the First Chiral Bisindolyl Monomethinium Cyanine DyesIn: Liebigs Annalen/Recueil (1996) Nr. 6, S. 979 - 983ISSN: 0170-2041Online Volltext: dx.doi.org/
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Chirality, optical activity, and chirooptical measurement methodsIn: Pharmazeutische Zeitung Jg. 140 (1995) Nr. 4, 9-12, 14, 16-18, 21-2ISSN: 0031-7136; 0174-1683
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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 - 144ISSN: 1011-1344; 1873-2682Online Volltext: dx.doi.org/
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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 - 1006ISSN: 0195-928X; 1572-9567Online Volltext: dx.doi.org/
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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 - 4ISSN: 0957-4166Online Volltext: dx.doi.org/
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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 - 147ISSN: 1096-987X; 0192-8651Online Volltext: dx.doi.org/
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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 - 3328ISSN: 1520-6904; 0022-3263Online Volltext: dx.doi.org/
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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 - 320ISSN: 1018-5054; 1521-3919; 1022-1344
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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 - 2343ISSN: 1022-1352; 1521-3935; 0025-116XOnline Volltext: dx.doi.org/
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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 - 870ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/; Online Volltext: dx.doi.org/
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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 - 432ISSN: 0040-4020; 1464-5416Online Volltext: dx.doi.org/
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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 - 2021ISSN: 0002-7863; 1520-5126Online Volltext: dx.doi.org/
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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 - 82ISSN: 0942-9352; 2196-7156Online Volltext: dx.doi.org/
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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 - 1609ISSN: 1879-1298; 0045-6535Online Volltext: dx.doi.org/
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Electronic structure calculations of a chiral [2.2]metacyclophaneIn: Chemische Berichte, recueil Jg. 121 (1988) Nr. 1, S. 89 - 93ISSN: 0009-2940Online Volltext: dx.doi.org/
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Evidence for a Folded Conformation of Methotrexate in SolutionIn: Angewandte Chemie International Edition Jg. 27 (1988) Nr. 3, S. 423 - 424ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/; Online Volltext: dx.doi.org/
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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 - 6492ISSN: 0002-7863; 1520-5126Online Volltext: dx.doi.org/
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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 - 1034ISSN: 0022-4936Online Volltext: dx.doi.org/
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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 - 1698ISSN: 0022-4936
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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 - 4490ISSN: 0040-4039; 1359-8562; 1873-3581
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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 - 1785ISSN: 1521-3773; 1433-7851; 0570-0833Online Volltext: dx.doi.org/
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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,Duisburg, Germany, 24 - 26 February 1999 / Entel, Peter; Wolf, Dietrich E. (Hrsg.) 2000, S. 17 - 25ISBN: 981-02-4251-4
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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, 1999, Duisburg / Entel, Peter; Wolf, Dietrich E. (Hrsg.) 2000, S. 26 - 35ISBN: 981-02-4251-4
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Einführung in die Chemie, 3Köln (1979) 240 S.ISBN: 3-8025-1047-X
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Einführung in die Chemie, 2Köln (1977) 231ISBN: 3-8025-1046-1
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Einführung in die Chemie : Band 1Köln (1975)
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Einführung in die Chemie, 1Köln (1970) 192ISBN: 3-8025-1045-3
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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 - 510ISBN: 9780128032244; 9780128105382Online Volltext: dx.doi.org/