Hydrogen Bond Geometries from Electron Paramagnetic Resonance and Electron−Nuclear Double Resonance Parameters: Density Functional Study of Quinone Radical Anion−Solvent Interactions
Sinnecker, Sebastian, Reijerse, Eduard, Neese, Frank, Lubitz, Wolfgang
Published in Journal of the American Chemical Society (17.03.2004)
Published in Journal of the American Chemical Society (17.03.2004)
Get full text
Journal Article
Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and BiradicalsA Density Functional and Ab Initio Study
Sinnecker, Sebastian, Neese, Frank
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.11.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.11.2006)
Get full text
Journal Article
Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and BiradicalsA Density Functional and Ab Initio Study
Sinnecker, Sebastian, Neese, Frank
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.11.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.11.2006)
Get full text
Journal Article
Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a MnIII/MnIV Model Compound
Sinnecker, Sebastian, Neese, Frank, Noodleman, Louis, Lubitz, Wolfgang
Published in Journal of the American Chemical Society (03.03.2004)
Published in Journal of the American Chemical Society (03.03.2004)
Get full text
Journal Article
Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS)
Sinnecker, Sebastian, Rajendran, Arivazhagan, Klamt, Andreas, Diedenhofen, Michael, Neese, Frank
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.02.2006)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.02.2006)
Get full text
Journal Article
Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a Mn III /Mn IV Model Compound
Sinnecker, Sebastian, Neese, Frank, Noodleman, Louis, Lubitz, Wolfgang
Published in Journal of the American Chemical Society (03.03.2004)
Published in Journal of the American Chemical Society (03.03.2004)
Get full text
Journal Article
Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from Escherichia coli and Its His99Ala Ligand Variant
Sinnecker, Sebastian, Svensen, Nina, Barr, Eric W, Ye, Shengfa, Bollinger, J. Martin, Neese, Frank, Krebs, Carsten
Published in Journal of the American Chemical Society (16.05.2007)
Published in Journal of the American Chemical Society (16.05.2007)
Get full text
Journal Article
Electronic Structure of the Quinone Radical Anion A1 •− of Photosystem I Investigated by Advanced Pulse EPR and ENDOR Techniques
Niklas, Jens, Epel, Boris, Antonkine, Mikhail L, Sinnecker, Sebastian, Pandelia, Maria-Eirini, Lubitz, Wolfgang
Published in The journal of physical chemistry. B (30.07.2009)
Published in The journal of physical chemistry. B (30.07.2009)
Get full text
Journal Article
Phylloquinone and Related Radical Anions Studied by Pulse Electron Nuclear Double Resonance Spectroscopy at 34 GHz and Density Functional Theory
Epel, Boris, Niklas, Jens, Sinnecker, Sebastian, Zimmermann, Herbert, Lubitz, Wolfgang
Published in The journal of physical chemistry. B (15.06.2006)
Published in The journal of physical chemistry. B (15.06.2006)
Get full text
Journal Article
Protein-cofactor interactions in bacterial reaction centers from Rhodobacter sphaeroides R-26: effect of hydrogen bonding on the electronic and geometric structure of the primary quinone. A density functional theory study
Sinnecker, Sebastian, Flores, Marco, Lubitz, Wolfgang
Published in Physical chemistry chemical physics : PCCP (01.01.2006)
Published in Physical chemistry chemical physics : PCCP (01.01.2006)
Get more information
Journal Article
Electronic Structure of the Quinone Radical Anion A 1 •− of Photosystem I Investigated by Advanced Pulse EPR and ENDOR Techniques
Niklas, Jens, Epel, Boris, Antonkine, Mikhail L., Sinnecker, Sebastian, Pandelia, Maria-Eirini, Lubitz, Wolfgang
Published in The journal of physical chemistry. B (30.07.2009)
Published in The journal of physical chemistry. B (30.07.2009)
Get full text
Journal Article
alpha- and beta-[Fe(2)(mu-StBu)(2)(StBu)(4)](2-): coexistence of two bond-stretch isomers of a classical bitetrahedral metal chalcogenolate compound
Hammann, Bernd, Chen, Changneng, Flörke, Ulrich, Hauptmann, Ralf, Bill, Eckhard, Sinnecker, Sebastian, Henkel, Gerald
Published in Angewandte Chemie International Edition (11.12.2006)
Published in Angewandte Chemie International Edition (11.12.2006)
Get full text
Journal Article
α- and β-[Fe2(μ-StBu)2(StBu)4]2−: Coexistence of Two Bond-Stretch Isomers of a Classical Bitetrahedral Metal Chalcogenolate Compound
Hammann, Bernd, Chen, Changneng, Flörke, Ulrich, Hauptmann, Ralf, Bill, Eckhard, Sinnecker, Sebastian, Henkel, Gerald
Published in Angewandte Chemie (International ed.) (11.12.2006)
Published in Angewandte Chemie (International ed.) (11.12.2006)
Get full text
Journal Article
Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in 57 Fe Mössbauer Spectra
Sinnecker, Sebastian, Slep, Leonardo D., Bill, Eckhard, Neese, Frank
Published in Inorganic chemistry (01.04.2005)
Published in Inorganic chemistry (01.04.2005)
Get full text
Journal Article