| First-principles calculations of zero-field splitting parameters D Ganyushin, F Neese The Journal of chemical physics 125 (2), 2006 | 413 | 2006 |
| 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 | 370 | 2007 |
| Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron (II) pyrrolide complexes M Atanasov, D Ganyushin, DA Pantazis, K Sivalingam, F Neese Inorganic Chemistry 50 (16), 7460-7477, 2011 | 172 | 2011 |
| Systematic theoretical study of the zero-field splitting in coordination complexes of Mn (III). Density functional theory versus multireference wave function approaches C Duboc, D Ganyushin, K Sivalingam, MN Collomb, F Neese The Journal of Physical Chemistry A 114 (39), 10750-10758, 2010 | 162 | 2010 |
| A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors D Ganyushin, F Neese The Journal of Chemical Physics 138 (10), 2013 | 148 | 2013 |
| First-principles calculations of magnetic circular dichroism spectra D Ganyushin, F Neese The Journal of chemical physics 128 (11), 2008 | 110 | 2008 |
| Theoretical determination of the zero-field splitting in copper acetate monohydrate R Maurice, K Sivalingam, D Ganyushin, N Guihery, C de Graaf, F Neese Inorganic Chemistry 50 (13), 6229-6236, 2011 | 102 | 2011 |
| A modern first-principles view on ligand field theory through the eyes of correlated multireference wavefunctions M Atanasov, D Ganyushin, K Sivalingam, F Neese Molecular electronic structures of transition metal complexes II, 149-220, 2012 | 96 | 2012 |
| Calculation of Electronic g-Tensors Using a Relativistic Density Functional Douglas−Kroll Method KM Neyman, DI Ganyushin, AV Matveev, VA Nasluzov The Journal of Physical Chemistry A 106 (19), 5022-5030, 2002 | 89 | 2002 |
| A Multiconfigurational ab Initio Study of the Zero-Field Splitting in the Di-and Trivalent Hexaquo− Chromium Complexes DG Liakos, D Ganyushin, F Neese Inorganic chemistry 48 (22), 10572-10580, 2009 | 61 | 2009 |
| The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters D Ganyushin, N Gilka, PR Taylor, CM Marian, F Neese The Journal of chemical physics 132 (14), 2010 | 59 | 2010 |
| Direct detection and characterization of chloride in the active site of the low-pH form of sulfite oxidase using electron spin echo envelope modulation spectroscopy, isotopic … EL Klein, AV Astashkin, D Ganyushin, C Riplinger, K Johnson-Winters, ... Inorganic chemistry 48 (11), 4743-4752, 2009 | 41 | 2009 |
| ORCA, version 3.0 F Neese, F Wennmohs, U Becker, D Bykov, D Ganyushin, A Hansen, ... Max Planck Institute for Chemical Energy Conversion, Mülheim/Ruhr, Germany, 2014 | 40 | 2014 |
| Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co (II) complexes M Sundararajan, D Ganyushin, S Ye, F Neese Dalton Transactions, 6021-6036, 2009 | 35 | 2009 |
| Exchangeable oxygens in the vicinity of the molybdenum center of the high-pH form of sulfite oxidase and sulfite dehydrogenase AV Astashkin, EL Klein, D Ganyushin, K Johnson-Winters, F Neese, ... Physical Chemistry Chemical Physics 11 (31), 6733-6742, 2009 | 26 | 2009 |
| An Ab initio, DFT and Semiempirical SCF-MO Package, Version 2.9 F Neese, F Wennmohs, U Becker, D Bykov, D Ganyushin, A Hansen Mulheim an der Ruhr, Germany: Max Planck Institute for Bioinorganic Chemistry, 2012 | 25 | 2012 |
| Improving I/O performance for exascale applications through online data layout reorganization L Wan, A Huebl, J Gu, F Poeschel, A Gainaru, R Wang, J Chen, X Liang, ... IEEE Transactions on Parallel and Distributed Systems 33 (4), 878-890, 2021 | 23 | 2021 |
| Hydrogen‐bonding effects on electronic g‐tensors of semiquinone anion radicals: Relativistic density functional investigation KM Neyman, DI Ganyushin, Ž Rinkevičius, N Rösch International journal of quantum chemistry 90 (4‐5), 1404-1413, 2002 | 19 | 2002 |
| Electronic g values of Na+–NO and Cu+–NO complexes in zeolites: analysis using a relativistic density functional method KM Neyman, DI Ganyushin, VA Nasluzov, N Rösch, A Pöppl, M Hartmann Physical Chemistry Chemical Physics 5 (11), 2429-2434, 2003 | 18 | 2003 |
| University of Bonn F Neese, U Becker, D Ganyushin, A Hansen, DG Liakos, C Kollmar, ... Bonn (Germany), 2010 | 11 | 2010 |