Publications by authors named "Sebastian Sinnecker"

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Probing the Electronic Structure of Bacteriochlorophyll Radical Ions-A Theoretical Study of the Effect of Substituents on Hyperfine Parameters.
Sebastian Sinnecker, Wolfgang Lubitz

Photochem Photobiol· May 2017

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Electronic structure of the quinone radical anion A1*- of photosystem I investigated by advanced pulse EPR and ENDOR techniques.
Jens Niklas, Boris Epel, Mikhail L Antonkine, Sebastian Sinnecker, Maria-Eirini Pandelia

J Phys Chem B· July 2009

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Spectroscopic and computational evaluation of the structure of the high-spin Fe(IV)-oxo intermediates in taurine: alpha-ketoglutarate dioxygenase from Escherichia coli and its His99Ala ligand variant.
Sebastian Sinnecker, Nina Svensen, Eric W Barr, Shengfa Ye, J Martin Bollinger

J Am Chem Soc· May 2007

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alpha- and beta-[Fe(2)(mu-StBu)(2)(StBu)(4)](2-): coexistence of two bond-stretch isomers of a classical bitetrahedral metal chalcogenolate compound.
Bernd Hammann, Changneng Chen, Ulrich Flörke, Ralf Hauptmann, Eckhard Bill, Sebastian Sinnecker

Angew Chem Int Ed Engl· December 2006

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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.
Sebastian Sinnecker, Marco Flores, Wolfgang Lubitz

Phys Chem Chem Phys· December 2006

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Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study.
Sebastian Sinnecker, Frank Neese

J Phys Chem A· November 2006

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QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study.
Sebastian Sinnecker, Frank Neese

J Comput Chem· September 2006

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Phylloquinone and related radical anions studied by pulse electron nuclear double resonance spectroscopy at 34 GHz and density functional theory.
Boris Epel, Jens Niklas, Sebastian Sinnecker, Herbert Zimmermann, Wolfgang Lubitz

J Phys Chem B· June 2006

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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).
Sebastian Sinnecker, Arivazhagan Rajendran, Andreas Klamt, Michael Diedenhofen, Frank Neese

J Phys Chem A· February 2006

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High-field EPR investigations of Mn(III)Mn(IV) and Mn(II)Mn(III) states of dimanganese catalase and related model systems.
Christian Teutloff, Kai-Oliver Schäfer, Sebastian Sinnecker, Vladimir Barynin, Robert Bittl

Magn Reson Chem· November 2005

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Dimanganese catalase--spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn(III)/Mn(IV) state.
Sebastian Sinnecker, Frank Neese, Wolfgang Lubitz

J Biol Inorg Chem· May 2005

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Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra.
Sebastian Sinnecker, Leonardo D Slep, Eckhard Bill, Frank Neese

Inorg Chem· April 2005

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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.
Sebastian Sinnecker, Frank Neese, Louis Noodleman, Wolfgang Lubitz

J Am Chem Soc· March 2004

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Hydrogen bond geometries from electron paramagnetic resonance and electron-nuclear double resonance parameters: density functional study of quinone radical anion-solvent interactions.
Sebastian Sinnecker, Eduard Reijerse, Frank Neese, Wolfgang Lubitz

J Am Chem Soc· March 2004

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