| The ORCA program system F Neese Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (1), 73-78, 2012 | 12297 | 2012 |
| Software update: the ORCA program system, version 4.0 F Neese Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1327, 2018 | 6745* | 2018 |
| Wiley interdiscip F Neese Rev.: Comput. Mol. Sci 2 (1), 73-78, 2012 | 3393 | 2012 |
| The ORCA quantum chemistry program package F Neese, F Wennmohs, U Becker, C Riplinger The Journal of chemical physics 152 (22), 2020 | 2621 | 2020 |
| 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 | 2578 | 2009 |
| 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 | 1942 | 2000 |
| 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 | 1610 | 2013 |
| ORCA-an ab initio F Neese Density Functional and Semiempirical program package 2 (0), 2008 | 1535* | 2008 |
| 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 | 1533 | 2013 |
| 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 | 1319 | 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 | 1199 | 2009 |
| 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 | 1015 | 2003 |
| 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 | 948 | 2011 |
| 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 | 914 | 2016 |
| An overlap fitted chain of spheres exchange method R Izsák, F Neese The Journal of chemical physics 135 (14), 2011 | 788 | 2011 |
| Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations F Neese The Journal of chemical physics 122 (3), 2005 | 786 | 2005 |
| 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 | 696 | 2006 |
| Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory F Neese Inorganica Chimica Acta 337, 181-192, 2002 | 679 | 2002 |
| 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 | 678 | 2001 |
| 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 | 654 | 2015 |
Dimitrios A. PantazisMax-Planck-Institut für Kohlenforschung在 kofo.mpg.de 的电子邮件经过验证
