Articoli con mandati relativi all'accesso pubblico - Frank NeeseUlteriori informazioni
Non disponibili pubblicamente: 88
All-electron scalar relativistic basis sets for third-row transition metal atoms
DA Pantazis, XY Chen, CR Landis, F Neese
Journal of chemical theory and computation 4 (6), 908-919, 2008
Mandati: German Research Foundation
Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents …
S Sinnecker, A Rajendran, A Klamt, M Diedenhofen, F Neese
The Journal of Physical Chemistry A 110 (6), 2235-2245, 2006
Mandati: German Research Foundation
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
F Neese, F Wennmohs, A Hansen
The Journal of chemical physics 130 (11), 2009
Mandati: German Research Foundation
Electronic structure of the oxygen-evolving complex in photosystem II prior to OO bond formation
N Cox, M Retegan, F Neese, DA Pantazis, A Boussac, W Lubitz
Science 345 (6198), 804-808, 2014
Mandati: Danish Council for Independent Research, Danish National Research Foundation
Importance of direct spin− spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: A case study
F Neese
Journal of the American Chemical Society 128 (31), 10213-10222, 2006
Mandati: German Research Foundation
Double-hybrid density functional theory for excited electronic states of molecules
S Grimme, F Neese
The Journal of chemical physics 127 (15), 2007
Mandati: German Research Foundation
Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory
F Neese
The Journal of chemical physics 127 (16), 2007
Mandati: German Research Foundation
Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
F Neese, T Petrenko, D Ganyushin, G Olbrich
Coordination Chemistry Reviews 251 (3-4), 288-327, 2007
Mandati: German Research Foundation
Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic …
T Petrenko, F Neese
The Journal of chemical physics 127 (16), 2007
Mandati: German Research Foundation
Probing valence orbital composition with iron Kβ X-ray emission spectroscopy
N Lee, T Petrenko, U Bergmann, F Neese, S DeBeer
Journal of the American Chemical Society 132 (28), 9715-9727, 2010
Mandati: US National Institutes of Health
Decomposition of intermolecular interaction energies within the local pair natural orbital coupled cluster framework
WB Schneider, G Bistoni, M Sparta, M Saitow, C Riplinger, AA Auer, ...
Journal of chemical theory and computation 12 (10), 4778-4792, 2016
Mandati: German Research Foundation
Analysis of reaction channels for alkane hydroxylation by nonheme iron (IV)–oxo complexes
C Geng, S Ye, F Neese
Angewandte Chemie International Edition 49 (33), 5717-5720, 2010
Mandati: German Research Foundation
Analytic derivatives for perturbatively corrected “double hybrid” density functionals: Theory, implementation, and applications
F Neese, T Schwabe, S Grimme
The Journal of chemical physics 126 (12), 2007
Mandati: German Research Foundation
Spin− Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and Biradicals A Density Functional and Ab Initio Study
S Sinnecker, F Neese
The Journal of Physical Chemistry A 110 (44), 12267-12275, 2006
Mandati: German Research Foundation
Accurate theoretical chemistry with coupled pair models
F Neese, A Hansen, F Wennmohs, S Grimme
Accounts of chemical research 42 (5), 641-648, 2009
Mandati: German Research Foundation
How to build molecules with large magnetic anisotropy
J Cirera, E Ruiz, S Alvarez, F Neese, J Kortus
Chemistry–A European Journal 15 (16), 4078-4087, 2009
Mandati: German Research Foundation
Structure of the oxygen-evolving complex of photosystem II: information on the S 2 state through quantum chemical calculation of its magnetic properties
DA Pantazis, M Orio, T Petrenko, S Zein, W Lubitz, J Messinger, F Neese
Physical Chemistry Chemical Physics 11 (31), 6788-6798, 2009
Mandati: German Research Foundation
Theoretical bioinorganic chemistry: the electronic structure makes a difference
B Kirchner, F Wennmohs, S Ye, F Neese
Current opinion in chemical biology 11 (2), 134-141, 2007
Mandati: German Research Foundation
A new quantum chemical approach to the magnetic properties of oligonuclear transition‐metal complexes: application to a model for the Tetranuclear manganese cluster of …
DA Pantazis, M Orio, T Petrenko, S Zein, E Bill, W Lubitz, J Messinger, ...
Chemistry–A European Journal 15 (20), 5108-5123, 2009
Mandati: German Research Foundation
Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals
M Römelt, S Ye, F Neese
Inorganic Chemistry 48 (3), 784-785, 2009
Mandati: German Research Foundation
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