Zeitschriftenartikel (623)
2009
Zeitschriftenartikel
Neese, F. Quantenchemie - Biokatalyse: Erforschung biokatalysierter Reaktionen, "Ins Auge" von Proteinen. labor&more 2009, 2009, 12.
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Neese, F.; ; ; ; A Comparative Study of a Triphenylene Tricarbonyl Chromium Complex and Its Uncoordinated Arene Ligand on the Ag(111) Surface: Influence of the Complexation on the Adsorption. The Journal of Physical Chemistry C 2009, 113, 6014–6021.
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Neese, F.; How to Build Molecules with Large Magnetic Anisotropy. Chemistry – A European Journal 2009, 15, 4078–4087.
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Neese, F.; Wennmohs, F.; Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method. The Journal of Chemical Physics 2009, 130, 114108.
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Piligkos, S.; ; Bill, E.; Neese, F.; ; ; ; ; ; ; EPR Spectroscopy of a Family of CrIII7MII (M = Cd, Zn, Mn, Ni) “Wheels”: Studies of Isostructural Compounds with Different Spin Ground States. Chemistry – A European Journal 2009, 15, 3152–3167.
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Neese, F.; The Quest for Ring Opening of Oxaphosphirane Complexes: A Coupled‐Cluster and Density Functional Study of CH3PO Isomers and Their Cr(CO)5 Complexes. Chemistry – A European Journal 2009, 15, 2594–2601.
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Zeitschriftenartikel
Neese, F. Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling. Coordination Chemistry Reviews 2009, 253, 526–563.
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Neese, F.; Wennmohs, F.; ; Becker, U. Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange. Chemical Physics 2009, 356, 98–109.
Zeitschriftenartikel
Römelt, M.; Ye, S.; Neese, F. Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals. Inorganic Chemistry 2009, 48, 784–785.
Zeitschriftenartikel
Neese, F.; ; ; ; ; ; ; An Unusual Stable Mononuclear MnIII Bis‐terpyridine Complex Exhibiting Jahn–Teller Compression: Electrochemical Synthesis, Physical Characterisation and Theoretical Study. Chemistry – A European Journal 2009, 15, 980–988.
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Neese, F.; Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study. New Journal of Physics 2009, 11, 015001.
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Neese, F. Density Functional Theory and EPR Spectroscopy: A Guided Tour. EPR News Letter 2009, 18, 10–14.
2008
Zeitschriftenartikel
Neese, F. Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A 2008, 112, 12936–12943.
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Neese, F. Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture. The Journal of Physical Chemistry A 2008, 112, 12975–12979.
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Ye, S.; Tuttle, T.; Bill, E.; ; ; Thiel, W.; Neese, F. The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study. Chemistry – A European Journal 2008, 14, 10839–10851.
Zeitschriftenartikel
Pantazis, D. A.; ; Neese, F. Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. Journal of Chemical Theory and Computation 2008, 4, 1449–1459.
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Neese, F. Electronic structure and spectroscopy of “superoxidized” iron centers in model systems: theoretical and experimental trends. Physical Chemistry Chemical Physics 2008, 10, 4361–4374.
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Neese, F. Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in MnII Transition Metal Complexes. The Journal of Physical Chemistry A 2008, 112, 7976–7983.
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