Frank Neese
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The ORCA program system
F Neese
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (1), 73-78, 2012
Wiley Interdiscip
F Neese
Rev.: Comput. Mol. Sci 2 (1), 73-78, 2012
Geometric and electronic structure/function correlations in non-heme iron enzymes
EI Solomon, TC Brunold, MI Davis, JN Kemsley, SK Lee, N Lehnert, ...
Chemical reviews 100 (1), 235-350, 2000
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
F Neese, F Wennmohs, A Hansen, U Becker
Chemical Physics 356 (1-3), 98-109, 2009
Software update: the ORCA program system, version 4.0
F Neese
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1327, 2018
ORCA-an ab initio
F Neese
Density Functional and Semiempirical program package 2 (0), 2008
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese
Coordination Chemistry Reviews 253 (5-6), 526-563, 2009
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
An efficient and near linear scaling pair natural orbital based local coupled cluster method
C Riplinger, F Neese
The Journal of chemical physics 138 (3), 034106, 2013
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
C Riplinger, B Sandhoefer, A Hansen, F Neese
The Journal of chemical physics 139 (13), 134101, 2013
X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor
KM Lancaster, M Roemelt, P Ettenhuber, Y Hu, MW Ribbe, F Neese, ...
Science 334 (6058), 974-977, 2011
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
F Neese
Journal of computational chemistry 24 (14), 1740-1747, 2003
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
Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory
F Neese
The Journal of Chemical Physics 115 (24), 11080-11096, 2001
Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory
F Neese
Inorganica Chimica Acta 337, 181-192, 2002
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular -tensor calculations
F Neese
The Journal of chemical physics 122 (3), 034107, 2005
Electronic structure of bis (imino) pyridine iron dichloride, monochloride, and neutral ligand complexes: a combined structural, spectroscopic, and computational study
SC Bart, K Chłopek, E Bill, MW Bouwkamp, E Lobkovsky, F Neese, ...
Journal of the American Chemical Society 128 (42), 13901-13912, 2006
Magnetic blocking in a linear iron(I) complex
JM Zadrozny, DJ Xiao, M Atanasov, GJ Long, F Grandjean, F Neese, ...
Nature chemistry 5 (7), 577-581, 2013
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), 114108, 2009
Slow magnetization dynamics in a series of two-coordinate iron (II) complexes
JM Zadrozny, M Atanasov, AM Bryan, CY Lin, BD Rekken, PP Power, ...
Chemical Science 4 (1), 125-138, 2013
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