| The ORCA program system F Neese Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (1), 73-78, 2012 | 15350 | 2012 |
| Software update: the ORCA program system, version 4.0 F Neese Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1327, 2018 | 11065* | 2018 |
| The ORCA quantum chemistry program package F Neese, F Wennmohs, U Becker, C Riplinger The Journal of chemical physics 152 (22), 2020 | 4925 | 2020 |
| Wiley interdiscip F Neese Rev.: Comput. Mol. Sci 2 (1), 73-78, 2012 | 4224 | 2012 |
| 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 | 3355 | 2009 |
| 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), 2013 | 2095 | 2013 |
| 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 | 2024 | 2000 |
| 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), 2013 | 1986 | 2013 |
| ORCA–an ab initio, density functional and semiempirical program package F Neese University of Bonn, Germany, 2007 | 1729* | 2007 |
| 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 | 1564 | 2008 |
| 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 | 1424 | 2003 |
| 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 | 1315 | 2009 |
| Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory C Riplinger, P Pinski, U Becker, EF Valeev, F Neese The Journal of chemical physics 144 (2), 2016 | 1173 | 2016 |
| 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 | 1069 | 2011 |
| An overlap fitted chain of spheres exchange method R Izsák, F Neese The Journal of chemical physics 135 (14), 2011 | 991 | 2011 |
| 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 | 954 | 2005 |
| Density functional theory M Orio, DA Pantazis, F Neese Photosynthesis research 102 (2), 443-453, 2009 | 847 | 2009 |
| Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method … Y Guo, C Riplinger, U Becker, DG Liakos, Y Minenkov, L Cavallo, ... The Journal of chemical physics 148 (1), 2018 | 795 | 2018 |
| Exploring the accuracy limits of local pair natural orbital coupled-cluster theory DG Liakos, M Sparta, MK Kesharwani, JML Martin, F Neese Journal of chemical theory and computation 11 (4), 1525-1539, 2015 | 763 | 2015 |
| 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 | 732 | 2006 |
Dimitrios A. PantazisMax-Planck-Institut für KohlenforschungVerified email at kofo.mpg.de
