Frank Neese

Summary

Country: Germany

Publications

  1. ncbi request reprint The Yandulov/Schrock cycle and the nitrogenase reaction: pathways of nitrogen fixation studied by density functional theory
    Frank Neese
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, 45470 Mulheim Ruhr, Germany
    Angew Chem Int Ed Engl 45:196-9. 2005
  2. ncbi request reprint Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods
    Frank Neese
    Max Planck Institute for Bioinorganic Chemistry, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Inorg Biochem 100:716-26. 2006
  3. ncbi request reprint Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties
    Frank Neese
    Max Planck Institut für Strahlenchemie, Stiftstr 34 36, D 45470 Mulheim an der Ruhr, Germany
    Curr Opin Chem Biol 7:125-35. 2003
  4. pmc Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer
    Montserrat Pérez Navarro
    Max Planck Institut für Chemische Energiekonversion, D 45470 Mulheim an der Ruhr, Germany
    Proc Natl Acad Sci U S A 110:15561-6. 2013
  5. ncbi request reprint Molecular and electronic structure of square-planar gold complexes containing two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato ligands: [Au(2L)2]1+/0/1-/2-. A combined experimental and computational study
    Swarnalatha Kokatam
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 46:1100-11. 2007
  6. doi request reprint Electronic structure of a weakly antiferromagnetically coupled Mn(II)Mn(III) model relevant to manganese proteins: a combined EPR, 55Mn-ENDOR, and DFT study
    Nicholas Cox
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 50:8238-51. 2011
  7. ncbi request reprint Electronic structure of mononuclear bis(1,2-diaryl-1,2-ethylenedithiolato)iron complexes containing a fifth cyanide or phosphite ligand: a combined experimental and computational study
    Apurba K Patra
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 45:7877-90. 2006
  8. ncbi request reprint Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations
    Kallol Ray
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, 45470 Mulheim an der Ruhr, Germany
    Chemistry 13:2783-97. 2007
  9. doi request reprint Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions
    William Ames
    Max Planck Institut fur Bioanorganische Chemie, Stiftstr 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Am Chem Soc 133:19743-57. 2011
  10. doi request reprint The electronic structures of the S(2) states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol
    Ji Hu Su
    Max Planck Institut fur Bioanorganische Chemie, D 45470 Mulheim an der Ruhr, Germany
    Biochim Biophys Acta 1807:829-40. 2011

Collaborators

Detail Information

Publications85

  1. ncbi request reprint The Yandulov/Schrock cycle and the nitrogenase reaction: pathways of nitrogen fixation studied by density functional theory
    Frank Neese
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, 45470 Mulheim Ruhr, Germany
    Angew Chem Int Ed Engl 45:196-9. 2005
  2. ncbi request reprint Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods
    Frank Neese
    Max Planck Institute for Bioinorganic Chemistry, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Inorg Biochem 100:716-26. 2006
    ..The results reveal similarities as well as some pronounced differences in the properties of the molecule in the two alternative spin states...
  3. ncbi request reprint Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties
    Frank Neese
    Max Planck Institut für Strahlenchemie, Stiftstr 34 36, D 45470 Mulheim an der Ruhr, Germany
    Curr Opin Chem Biol 7:125-35. 2003
    ....
  4. pmc Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer
    Montserrat Pérez Navarro
    Max Planck Institut für Chemische Energiekonversion, D 45470 Mulheim an der Ruhr, Germany
    Proc Natl Acad Sci U S A 110:15561-6. 2013
    ..These experimental results support O-O bond formation between O5 and possibly an oxyl radical as proposed by Siegbahn and exclude W1 as the second substrate water. ..
  5. ncbi request reprint Molecular and electronic structure of square-planar gold complexes containing two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato ligands: [Au(2L)2]1+/0/1-/2-. A combined experimental and computational study
    Swarnalatha Kokatam
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 46:1100-11. 2007
    ..91 V vs Fc+/Fc). The optical and EPR spectroscopies of [Au(mnt)(mnt*)] were consistent with those observed for the corresponding di(tert-butylphenyl)ethylenedithiolate complex 2...
  6. doi request reprint Electronic structure of a weakly antiferromagnetically coupled Mn(II)Mn(III) model relevant to manganese proteins: a combined EPR, 55Mn-ENDOR, and DFT study
    Nicholas Cox
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 50:8238-51. 2011
    ..This study demonstrates that DFT calculations provide reliable estimates for spectroscopic observables of mixed valence Mn complexes, even in the limit where the description of a well isolated S = 1/2 ground state begins to break down...
  7. ncbi request reprint Electronic structure of mononuclear bis(1,2-diaryl-1,2-ethylenedithiolato)iron complexes containing a fifth cyanide or phosphite ligand: a combined experimental and computational study
    Apurba K Patra
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 45:7877-90. 2006
    ..The electronic structures of 1 and 1(ox) have been established by density functional theoretical calculations: [Fe(II)(1L*)2(CN)]1- (SFe = 0, St = 0) and [Fe(III)(1L*)2(CN)]0 (SFe = 3/2, St = 1/2)...
  8. ncbi request reprint Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculations
    Kallol Ray
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, 45470 Mulheim an der Ruhr, Germany
    Chemistry 13:2783-97. 2007
    ..This is of importance in determining experimental covalencies for complexes with highly covalent metal-sulfur bonds from ligand K-edge absorption spectroscopy...
  9. doi request reprint Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions
    William Ames
    Max Planck Institut fur Bioanorganische Chemie, Stiftstr 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Am Chem Soc 133:19743-57. 2011
    ..The present results impose limits for the total charge and the proton configuration of the OEC in the S(2) state, with implications for the cascade of events in the Kok cycle and for the water splitting mechanism...
  10. doi request reprint The electronic structures of the S(2) states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol
    Ji Hu Su
    Max Planck Institut fur Bioanorganische Chemie, D 45470 Mulheim an der Ruhr, Germany
    Biochim Biophys Acta 1807:829-40. 2011
    ..The flexibility of this bridging unit is discussed with regard to the mechanism of O-O bond formation...
  11. ncbi request reprint Octahedral non-heme oxo and non-oxo Fe(IV) complexes: an experimental/theoretical comparison
    John F Berry
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Am Chem Soc 128:13515-28. 2006
    ....
  12. ncbi request reprint Bis(alpha-diimine)nickel complexes: molecular and electronic structure of three members of the electron-transfer series [Ni(L)(2)](z)() (z = 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A combined experimental and theoretical study
    Nicoleta Muresan
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 46:5327-37. 2007
    ..It is clearly established that the electronic structures of both paramagnetic monocations [Ni(I)(L(Ox))(2)](+) (S = 1/2) and [Zn(II)((t)L(Ox))((t)(L*)](+) (S = 1/2) are different...
  13. ncbi request reprint An octahedral coordination complex of iron(VI)
    John F Berry
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Science 312:1937-41. 2006
    ..57 angstroms and a singlet d2(xy) ground electronic configuration. The compound is stable at 77 kelvin and yields a high-spin Fe(III) species upon warming...
  14. doi request reprint A functional [NiFe]-hydrogenase model compound that undergoes biologically relevant reversible thiolate protonation
    Katharina Weber
    Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Am Chem Soc 134:20745-55. 2012
    ..Electrochemical experiments show that both 1 and [1H][BF(4)] are active for electrocatalytic proton reduction in aprotic solvents...
  15. doi request reprint Detection of the water-binding sites of the oxygen-evolving complex of Photosystem II using W-band 17O electron-electron double resonance-detected NMR spectroscopy
    Leonid Rapatskiy
    Max Planck Institut für Chemische Energiekonversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Am Chem Soc 134:16619-34. 2012
    ..This information restricts the number of possible reaction pathways for O-O bond formation, supporting an oxo/oxyl coupling mechanism in S(4)...
  16. pmc Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases
    Shengfa Ye
    Max Plank Institute for Bioinorganic Chemistry, Stiftstrasse 34 36, 45470 Mulheim an der Ruhr, Germany
    Chemistry 18:6555-67. 2012
    ..Overall, the results delivered by the ab initio calculations are largely parallel to those obtained with the B3LYP density functional, thus lending credence to our conclusions...
  17. ncbi request reprint Molecular and electronic structures of oxo-bis(benzene-1,2-dithiolato)chromate(V) monoanions. A combined experimental and density functional study
    Ruta Kapre
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 45:3499-509. 2006
    ..From DFT calculations, the Cs instead of C2v symmetry for the complexes is attributed to the strong S(3p) --> Cr(3d(x2-y2)) pi-donation in Cs geometry providing additional stability to the complexes...
  18. pmc The protonation states of oxo-bridged Mn(IV) dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy
    Vera Krewald
    Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34 36, 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 52:12904-14. 2013
    ..Taken together, the two studies provide the foundation for a better understanding of the X-ray spectroscopic data of the oxygen evolving complex (OEC) in photosystem II...
  19. doi request reprint Biological water oxidation
    Nicholas Cox
    Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Acc Chem Res 46:1588-96. 2013
    ..This result places important new restrictions on the mechanism of O-O bond formation. These new insights from nature's water splitting catalyst provide important criteria for the rational design of bioinspired synthetic catalysts...
  20. doi request reprint A metal-metal bond in the light-induced state of [NiFe] hydrogenases with relevance to hydrogen evolution
    Mario Kampa
    Max Planck Institut für Chemische Energiekonversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Am Chem Soc 135:3915-25. 2013
    ..The nickel-iron bond is important for all intermediates with an empty bridge in the catalytic cycle, and the electron pair that constitutes this bond thus plays a crucial role in the hydrogen evolution catalyzed by the enzyme...
  21. pmc Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mossbauer and EPR spectroscopy
    Maria Eirini Pandelia
    Max Planck Institut für Chemische Energiekonversion, D 45470 Mulheim an der Ruhr, Germany
    Proc Natl Acad Sci U S A 110:483-8. 2013
    ..The medial and distal iron-sulfur clusters have similar electronic properties as the corresponding cofactors in standard hydrogenases, although their redox potentials are higher...
  22. doi request reprint Electronic structures and spectroscopy of the electron transfer series [Fe(NO)L2]z (z = 1+, 0, 1-, 2-, 3-; L = dithiolene)
    Panida Surawatanawong
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 50:12064-74. 2011
    ....
  23. ncbi request reprint Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study
    Thomas Lohmiller
    Max Planck Institut für Chemische Energiekonversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Phys Chem Chem Phys 16:11877-92. 2014
    ..Sr(2+) and NH3 replacement both affect the observed (17)O-EDNMR signal envelope supporting the assignment of O5 as the exchangeable μ-oxo bridge and it acting as the first site of substrate inclusion. ..
  24. ncbi request reprint Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio study
    Sebastian Sinnecker
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrausse 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Phys Chem A 110:12267-75. 2006
    ..It is challenging to understand why the ROKS results show much better correlation with the experimental data...
  25. ncbi request reprint Effect of N-methylation of macrocyclic amine ligands on the spin state of iron(III): a tale of two fluoro complexes
    John F Berry
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 45:2027-37. 2006
    ....
  26. doi request reprint Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphere
    Mario Kampa
    Max Planck Institut für Chemische Energiekonversion, Stiftstrasse 34 36, 45470, Mulheim an der Ruhr, Germany
    J Biol Inorg Chem 17:1269-81. 2012
    ....
  27. ncbi request reprint Electronic structures of five-coordinate complexes of iron containing zero, one, or two pi-radical ligands: a broken-symmetry density functional theoretical study
    Krzysztof Chłopek
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, 45470 Mulheim an der Ruhr, Germany
    Chemistry 13:8390-403. 2007
    ..Similarly, the diamagnetic monoanion in 14 must be described as [FeIII(CN)2(L.TSC)](-) (St=0) with a low-spin ferric ion (d5, SFe=1/2) coupled antiferromagnetically to a pi-radical ligand; [FeII(CN)2(L TSC-]- is an incorrect description...
  28. doi request reprint Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam)
    Ahmet Altun
    Max Planck Institut fur Kohlenforschung, Kaiser Wilhelm Platz 1, D 45470 Mulheim an der Ruhr, Germany
    J Phys Chem A 112:12904-10. 2008
    ..The inclusion of dynamic correlation is crucial for the proper ab initio treatment of these intermediates...
  29. ncbi request reprint 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
    Max Planck Institut fur Bioanorganische Chemie, D 45470 Mulheim an der Ruhr, Germany
    J Am Chem Soc 129:6168-79. 2007
    ..This work lends credence to the idea that the combination of Mössbauer spectroscopy and DFT calculations can provide detailed structural information for reactive intermediates in the catalytic cycles of iron enzymes...
  30. doi request reprint Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C-H bond activation by non-heme iron(IV)-oxo cores
    Shengfa Ye
    Max Planck Institute for Chemical Energy Conversion, Stiftstr 34 36, D 45470 Mulheim an der Ruhr, Germany
    Phys Chem Chem Phys 15:8017-30. 2013
    ..The factors that determine the energy barrier for the reaction are discussed in terms of molecular orbital and valence bond concepts...
  31. pmc Focusing the view on nature's water-splitting catalyst
    Samir Zein
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, 45470 Mulheim an der Ruhr, Germany
    Philos Trans R Soc Lond B Biol Sci 363:1167-77; discussion 1177. 2008
    ....
  32. doi request reprint Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitals
    Andreas Hansen
    Max Planck Institut für Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mülheim an der Ruhr, Germany
    J Chem Phys 135:214102. 2011
    ....
  33. ncbi request reprint High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory
    Frederico A Lima
    Max Planck Institut für Chemische Energiekonversion, Stiftstrasse 34 36, D 45470, Mulheim an der Ruhr, Germany
    Phys Chem Chem Phys 15:20911-20. 2013
    ..The model chosen to account for relativistic effects also has little impact on the calculated spectra. This study provides an important calibration set for future applications of molybdenum HERFD-XAS to complex catalytic systems. ..
  34. ncbi request reprint 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
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Phys Chem A 110:2235-45. 2006
    ..Although not yet widely validated, this opens a novel approach for the calculation of properties which so far only could be calculated by the inclusion of explicit solvent molecules in continuum solvation methods...
  35. doi request reprint Key hydride vibrational modes in [NiFe] hydrogenase model compounds studied by resonance Raman spectroscopy and density functional calculations
    Hannah S Shafaat
    Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 51:11787-97. 2012
    ..Such a combined theoretical and experimental approach may be valuable for characterization of analogous redox states in the [NiFe] hydrogenases...
  36. ncbi request reprint Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters
    Jan C Schöneboom
    Max Planck Institut fur Kohlenforschung, Kaiser Wilhelm Platz 1, D 45470 Mulheim an der Ruhr, Germany
    J Am Chem Soc 127:5840-53. 2005
    ..The MB and ligand hyperfine couplings ((14)N, (1)H) are fairly sensitive to the protein environment which controls the spin density distribution between the porphyrin ring and the axial cysteinate ligand...
  37. doi request reprint Effect of Ca2+/Sr2+ substitution on the electronic structure of the oxygen-evolving complex of photosystem II: a combined multifrequency EPR, 55Mn-ENDOR, and DFT study of the S2 state
    Nicholas Cox
    Max Planck Institut für Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mülheim an der Ruhr, Germany
    J Am Chem Soc 133:3635-48. 2011
    ..Its location within the cuboidal structural unit, as opposed to the external 'dangler' position, may have important consequences for the mechanism of O-O bond formation...
  38. ncbi request reprint Molecular and electronic structures of tetrahedral complexes of nickel and cobalt containing N,N'-disubstituted, bulky o-diiminobenzosemiquinonate(1-) pi-radical ligands
    Krzysztof Chłopek
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 45:6298-307. 2006
    ..All oxidations and reductions are ligand centered...
  39. doi request reprint A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy
    Michael Roemelt
    Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34 36, D 45470 Mülheim an der Ruhr, Germany
    J Chem Phys 138:204101. 2013
    ..In most cases, the approach yields good to excellent agreement with experiment. In addition, the origin of the observed spectral features is discussed in terms of the electronic structure of the investigated compounds...
  40. doi request reprint L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz
    Dimitrios Maganas
    Max Planck Institut für Chemical Energy Conversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Phys Chem Chem Phys 16:264-76. 2014
    ..This investigation is an important prerequisite for future applications of the DFT/ROCIS method to vanadium L-edge absorption spectroscopy and vanadium-based heterogeneous catalysts. ..
  41. doi request reprint Improved correlation energy extrapolation schemes based on local pair natural orbital methods
    Dimitrios G Liakos
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 32 34, D 45470 Mulheim an der Ruhr, Germany
    J Phys Chem A 116:4801-16. 2012
    ..The deviations between the new values and the original interactions energies are mostly very small but reach values up to 0.3 kcal/mol...
  42. doi request reprint The reaction mechanism of Cytochrome P450 NO reductase: a detailed quantum mechanics/molecular mechanics study
    Christoph Riplinger
    MPI for Bioinorganic Chemistry, Stiftstr 34 36, 45470 Mulheim an der Ruhr, Germany
    Chemphyschem 12:3192-203. 2011
    ..It is also found that the mechanism of the N-N bond formation is spin-recoupling, which is only possible due to the diradical character of the key intermediate...
  43. ncbi request reprint Importance of the anisotropic exchange interaction for the magnetic anisotropy of polymetallic systems
    Stergios Piligkos
    Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK 2100, Denmark Max Plank Institut für Bioanorganische Chemie, Stiftstrasse 34 36, 45470 Mulheim, Germany
    J Am Chem Soc 129:760-1. 2007
  44. doi request reprint Natural triple excitations in local coupled cluster calculations with pair natural orbitals
    Christoph Riplinger
    Max Planck Institut für Chemische Energiekonversion, Stiftstr 34 36, D 45470 Mülheim an der Ruhr, Germany
    J Chem Phys 139:134101. 2013
    ..In addition to the linear C150H302 (452 atoms, >8800 basis functions) we demonstrate the first CCSD(T) level calculation on an entire protein, Crambin with 644 atoms, and more than 6400 basis functions. ..
  45. ncbi request reprint Phenoxyl radicals hydrogen-bonded to imidazolium: analogues of tyrosyl D. of photosystem II: high-field EPR and DFT studies
    Laurent Benisvy
    Max Planck Institut fur Bioanorganische Chemie, Mulheim an der Ruhr, Germany
    Angew Chem Int Ed Engl 44:5314-7. 2005
  46. doi request reprint Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model
    Taras Petrenko
    Max Planck Institut für Bioanorganische Chemie, Stiftstrasse 34 36, 45470 Mülheim an der Ruhr, Germany
    J Chem Phys 137:234107. 2012
    ..Through comparison with experimental spectra of some representative molecules, we illustrate that the gradient techniques can even outperform the geometry optimization method if the harmonic approximation becomes inadequate...
  47. doi request reprint Manganese K-edge X-ray absorption spectroscopy as a probe of the metal-ligand interactions in coordination compounds
    Michael Roemelt
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 51:680-7. 2012
    ..A detailed analysis of the electronic structure of a series of Mn coordination compounds reveals that the different classes of observable transitions provide added insight into metal-ligand bonding interactions...
  48. ncbi request reprint 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
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Comput Chem 27:1463-75. 2006
    ..As a consequence, we propose a new breakdown of the copper hyperfine interaction into Fermi-contact, spin-dipolar and spin-orbit contributions...
  49. ncbi request reprint Dimanganese catalase--spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn(III)/Mn(IV) state
    Sebastian Sinnecker
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, Mulheim an der Ruhr, 45470, Germany
    J Biol Inorg Chem 10:231-8. 2005
    ..Furthermore, it is shown that an interchange of the Mn(III) and Mn(IV) oxidation states in this trapped valence system leads to specific changes in the molecular and electronic structure of the manganese clusters...
  50. doi request reprint Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization
    Taras Petrenko
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, 45470, Mulheim, Germany
    J Chem Phys 134:054116. 2011
    ..The algorithms described in this work are implemented into the ORCA electronic structure system...
  51. ncbi request reprint Hydrogen bond geometries from electron paramagnetic resonance and electron-nuclear double resonance parameters: density functional study of quinone radical anion-solvent interactions
    Sebastian Sinnecker
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Am Chem Soc 126:3280-90. 2004
    ..7 A. Furthermore, the estimation of H-bond lengths from (2)H nuclear quadrupole coupling constants of bridging deuterium nuclei by empirical relations is discussed...
  52. ncbi request reprint Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-ray Absorption Study of TiO2 and CaF2 Solids
    Dimitrios Maganas
    Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 53:6374-85. 2014
    ..This contribution serves as an important reference for future applications of ROCIS and DFT/ROCIS methods in the field of metal L-edge spectroscopy in solid-state chemistry. ..
  53. pmc Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal-Ligand Covalency
    Christopher J Pollock
    Max Planck Institut für Chemische Energiekonversion, D 45470 Mulheim an der Ruhr, Germany
    J Am Chem Soc 136:9453-63. 2014
    ..Thus, this study furthers the quantitative electronic structural information that can be extracted from Kβ mainline spectroscopy. ..
  54. doi request reprint Structural and spectroscopic investigation of an anilinosalen cobalt complex with relevance to hydrogen production
    Amélie Kochem
    Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    Inorg Chem 52:14428-38. 2013
    ..5 V of the protonated complex in absence of external acid. Structures for intermediates in the catalytic reaction have been identified based on this data. ..
  55. ncbi request reprint Electronic structure of square planar bis(benzene-1,2-dithiolato)metal complexes [M(L)(2)](z) (z = 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): an experimental, density functional, and correlated ab initio study
    Kallol Ray
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim a d Ruhr, Germany
    Inorg Chem 44:5345-60. 2005
    ..Chemical trends in the diradical characters deduced from the multiconfigurational singlet ground-state wave function along a series of metals and ligands were discussed...
  56. ncbi request reprint Electronic structure of the cysteine thiyl radical: a DFT and correlated ab initio study
    Maurice van Gastel
    Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470, Muelheim on the Ruhr, Germany
    J Am Chem Soc 126:2237-46. 2004
    ..On the basis of a detailed comparison between experimental and calculated g-values and hyperfine coupling constants an attempt is made to identify the structure of thiyl radicals and the number of hydrogen bonds to the sulfur...
  57. ncbi request reprint Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C-H bond oxidation by high-valent iron-oxo and -nitrido complexes
    Caiyun Geng
    Max Planck Institute for Chemical Energy Conversion, Stiftstr 34 36, D 45470 Mulheim an der Ruhr, Germany
    Dalton Trans 43:6079-86. 2014
    ..Further decomposition of the BDEE-Hs into the electron and proton affinity components shed light on how the oxidation states modulate the BDEE-Hs of the two series. ..
  58. doi request reprint Heme-bound nitroxyl, hydroxylamine, and ammonia ligands as intermediates in the reaction cycle of cytochrome c nitrite reductase: a theoretical study
    Dmytro Bykov
    Max Planck Institut für Chemische Energiekonversion, Stiftstr 34 36, 45470, Mulheim an der Ruhr, Germany
    J Biol Inorg Chem 19:97-112. 2014
    ..Dissociation of the final product proceeds concomitantly with a change in spin state, which was also observed in the resonance Raman investigations of Martins et al. (J Phys Chem B 114:5563, 2010). ..
  59. doi request reprint Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
    Robert Izsak
    Max Planck Institut für Chemische Energiekonversion, Stiftstr 34 36, 45470 Mülheim an der Ruhr, Germany
    J Chem Phys 139:094111. 2013
    ..The scheme obtained can dramatically improve reaction energies even using small grid setups at a moderate additional cost. ..
  60. doi request reprint Excited states of large open-shell molecules: an efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave function
    Michael Roemelt
    Max Planck Institut für Chemische Energiekonversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
    J Phys Chem A 117:3069-83. 2013
    ..Test calculations on open-shell organic radicals as well as transition metal complexes demonstrate the wide applicability of the method and its ability to calculate the electronic spectra of large molecular systems...
  61. doi request reprint An efficient and near linear scaling pair natural orbital based local coupled cluster method
    Christoph Riplinger
    Max Planck Institut für Chemische Energiekonversion, Stiftstr 34 36, D 45470 Mülheim an der Ruhr, Germany
    J Chem Phys 138:034106. 2013
    ..Thus, based on the present development reliable CCSD calculations on large molecules with unprecedented efficiency and accuracy are realized...
  62. doi request reprint Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller-Plesset perturbation theory and the second-order Douglas-Kroll-Hess transformation
    Barbara Sandhoefer
    Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34 36, 45470 Mülheim an der Ruhr, Germany
    J Chem Phys 138:104102. 2013
    ..The method is compared to four-component, high-accuracy calculations for a number of cations and atoms. Comparison to B3LYP and B2PLYP is made for a set of transition-metal complexes of moderate size...
  63. ncbi request reprint Bioinorganic reaction mechanisms: from high-valent iron to bioorganometallic chemistry
    Leonardo D Slep
    Max Planck Institut für Strahlenchemie, Stiftstrasse 34 36, 45470 Mulheim an der Ruhr, Germany
    Angew Chem Int Ed Engl 42:2942-5. 2003
  64. ncbi request reprint Spectroscopy of non-heme iron thiolate complexes: insight into the electronic structure of the low-spin active site of nitrile hydratase
    Pierre Kennepohl
    Department of Chemistry, Stanford University, Stanford, California 94305, USA
    Inorg Chem 44:1826-36. 2005
    ..These anisotropic orbital considerations provide some intriguing insights into the possible electronic interactions at the active site of nitrile hydratases and form the foundation for further studies into these low-spin ferric enzymes...
  65. ncbi request reprint Determination of the g-tensors and their orientations for cis,trans-(L-N2S2)Mo(V)OX (X = Cl, SCH2Ph) by single-crystal EPR spectroscopy and molecular orbital calculations
    Michele Mader Cosper
    Department of Chemistry, University of Arizona, Tucson, Arizona 85721 0041, USA
    Inorg Chem 44:1290-301. 2005
    ..The implications of these results for the EPR spectra of the Mo(V) centers of enzymes are discussed...
  66. doi request reprint 2,3,5,6-Tetrafluorophenylnitren-4-yl: electron paramagnetic resonance spectroscopic characterization of a quartet-ground-state nitreno radical
    Wolfram Sander
    Lehrstuhl für Organische Chemie II, Ruhr Universitat Bochum, D 44780 Bochum, Germany
    J Am Chem Soc 130:4396-403. 2008
    ..The ZFS of 5 has been successfully reproduced by DFT calculations, which furthermore provide qualitative insight into the origin of the observed EPR parameters...
  67. doi request reprint Electronic structure and spectroscopy of "superoxidized" iron centers in model systems: theoretical and experimental trends
    John F Berry
    University of Wisconsin, 1101 University Ave, Madison, WI 53706, USA
    Phys Chem Chem Phys 10:4361-74. 2008
    ....
  68. ncbi request reprint Electronic structure of bis(imino)pyridine iron dichloride, monochloride, and neutral ligand complexes: a combined structural, spectroscopic, and computational study
    Suzanne C Bart
    Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, New York 14853, USA
    J Am Chem Soc 128:13901-12. 2006
    ..Overall, these studies establish that reduction of ((i)PrPDI)FeCl(2) with alkali metal or borohydride reagents results in sequential electron transfers to the conjugated pi-system of the ligand rather than to the metal center...
  69. ncbi request reprint Theoretical bioinorganic chemistry: the electronic structure makes a difference
    Barbara Kirchner
    Lehrstuhl fur Theoretische Chemie, Universitat Bonn, Wegelerstr 12, D 53115 Bonn, Germany
    Curr Opin Chem Biol 11:134-41. 2007
    ....
  70. ncbi request reprint Insights into the nature of the hydrogen bonding of *Tyr272 in apo-galactose oxidase
    Laurent Benisvy
    Max Planck Instut für Bioanorganische Chemie, Stiftstrasse 34 46, Mulheim an der Ruhr, D45470, Germany
    J Inorg Biochem 101:1859-64. 2007
    ..H-O/N hydrogen bond...
  71. ncbi request reprint Multireference ab initio calculations on reaction intermediates of the multicopper oxidases
    Jakub Chalupský
    Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, and Gilead Sciences Research Center at IOCB, Flemingovo nam 2, 166 10 Prague 6, Czech Republic
    Inorg Chem 45:11051-9. 2006
    ....
  72. ncbi request reprint NosX function connects to nitrous oxide (N2O) reduction by affecting the Cu(Z) center of NosZ and its activity in vivo
    Patrick Wunsch
    Institute of Applied Biosciences, Division of Molecular Microbiology, University of Karlsruhe, D 76128 Karlsruhe, Germany
    FEBS Lett 579:4605-9. 2005
    ..Cu(Z)*, hitherto considered the result of spontaneous reaction of the reductase with dioxygen, attains cellular significance...
  73. ncbi request reprint Characterization of a genuine iron(V)-nitrido species by nuclear resonant vibrational spectroscopy coupled to density functional calculations
    Taras Petrenko
    Institut fur Physikalische und Theoretische Chemie, Wegelerstr 12, D 53115 Bonn, Germany
    J Am Chem Soc 129:11053-60. 2007
    ..5 cm(-1)). The NRVS data provided a unique opportunity to obtain this vibrational information, which had eluded characterization by more traditional vibrational spectroscopies...
  74. ncbi request reprint Electron-mediating Cu(A) centers in proteins: a comparative high field (1)H ENDOR study
    Boris Epel
    Department of Chemical Physics, Weizmann Institute of Science, Rehovot, Israel
    J Am Chem Soc 124:8152-62. 2002
    ..The largest contribution was found for M160T9, and the lowest was found for purpAz. Possible correlations between the spin density distribution, structural features, and electron-transfer functionality are finally suggested...
  75. ncbi request reprint Origin of the zero-field splitting in mononuclear octahedral dihalide MnII complexes: an investigation by multifrequency high-field electron paramagnetic resonance and density functional theory
    Carole Duboc
    Grenoble High Magnetic Field Laboratory, UPR 5021, CNRS, BP 166, 38042 Grenoble Cedex 9, France
    Inorg Chem 46:4905-16. 2007
    ....
  76. ncbi request reprint A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds
    Samir Zein
    Institut fur Physikalische und Theoretische Chemie, Universitat Bonn, Wegelerstrasse 12, 53115, Bonn, Germany
    Inorg Chem 47:134-42. 2008
    ..We do not find any noticeable improvement in considering basis sets larger than standard double- (SVP) or triple-zeta (TZVP) basis sets or using functionals other than the BP functional...
  77. ncbi request reprint A vertebrate-type ferredoxin domain in the Na+-translocating NADH dehydrogenase from Vibrio cholerae
    Po Chi Lin
    Mikrobiologisches Institut der Eidgenössischen Technischen Hochschule, ETH Honggerberg, Zurich, Switzerland
    J Biol Chem 280:22560-3. 2005
    ..This study reveals a novel function for vertebrate-type [2Fe-2S] clusters as redox cofactors in respiratory dehydrogenases...
  78. doi request reprint First-principles calculations of magnetic circular dichroism spectra
    Dmitry Ganyushin
    Lehrstuhl fur Theoretische Chemie, Universitat Bonn, Wegelerstrasse 12, Bonn, Germany
    J Chem Phys 128:114117. 2008
    ..In the former case, the significant effects of the inert gas matrices in which the experimental spectra were obtained were modeled in a phenomenological way...
  79. ncbi request reprint Synthesis and spectroscopic characterization of copper(II)-nitrito complexes with hydrotris(pyrazolyl)borate and related coligands
    Nicolai Lehnert
    Department of Chemistry, The University of Michigan, 930 North University, Ann Arbor, Michigan 48109, USA
    Inorg Chem 46:3916-33. 2007
    ..Finally, using a bidentate neutral bis(pyrazolyl)methane ligand, two eta1-O coordinated nitrite ligands are observed. The vibrational and optical (UV-vis and MCD) spectra of this compound are presented and analyzed...
  80. ncbi request reprint Carboxylate binding in copper histidine complexes in solution and in zeolite Y: X- and W-band pulsed EPR/ENDOR combined with DFT calculations
    Debbie Baute
    Contribution from the Department of Chemical Physics, The Weizmann Institute of Science, Rehovot, Israel
    J Am Chem Soc 126:11733-45. 2004
    ..This shows the unique advantage of combining high field ENDOR, by which the sign of the hyperfine can often be determined, with DFT predictions for structure determination...
  81. ncbi request reprint A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
    Frank Neese
    Institut fur Physikalische und Theoretische Chemie, Universitat Bonn, 53115 Bonn, Germany
    J Biol Inorg Chem 11:702-11. 2006
  82. pmc Modulation of the electronic structure and the Ni-Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase
    Wenfeng Zhu
    School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom
    Proc Natl Acad Sci U S A 102:18280-5. 2005
    ..The role of direct Ni-Fe bonding in these complexes is discussed and linked to electronic structure calculations on [(dppe)Ni(pdt)Fe(CO)3], 3, which confirm the presence of a bent Ni(d(z2))-Fe(d(z2)) sigma-bond in a singlet ground state...
  83. ncbi request reprint Pulsed EPR investigations of systems modeling molybdenum enzymes: hyperfine and quadrupole parameters of oxo-17O in [Mo 17O(SPh)4]-
    Andrei V Astashkin
    Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA
    J Am Chem Soc 127:16713-22. 2005
    ..The results of this work will enable direct experimental identification of the oxo ligand in a variety of chemical and biological systems...
  84. ncbi request reprint Spectroscopic and electronic structure studies of protocatechuate 3,4-dioxygenase: nature of tyrosinate-Fe(III) bonds and their contribution to reactivity
    Mindy I Davis
    Department of Chemistry, Stanford University, Stanford, California 94305 5080, USA
    J Am Chem Soc 124:602-14. 2002
    ....
  85. pmc The catalytic Mn2+ sites in the enolase-inhibitor complex: crystallography, single-crystal EPR, and DFT calculations
    Raanan Carmieli
    Department of Chemical Physics, The Weizmann Institute of Science, Rehovot, Israel
    J Am Chem Soc 129:4240-52. 2007
    ....