| First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets M Atanasov, D Aravena, E Suturina, E Bill, D Maganas, F Neese Coordination Chemistry Reviews 289, 177-214, 2015 | 322 | 2015 |
| A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy M Roemelt, D Maganas, S DeBeer, F Neese The Journal of chemical physics 138 (20), 2013 | 268 | 2013 |
| First principles calculations of the structure and V L-edge X-ray absorption spectra of V 2 O 5 using local pair natural orbital coupled cluster theory and spin–orbit coupled … D Maganas, M Roemelt, M Hävecker, A Trunschke, A Knop-Gericke, ... Physical Chemistry Chemical Physics 15 (19), 7260-7276, 2013 | 160 | 2013 |
| Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers F Neese, M Atanasov, G Bistoni, D Maganas, S Ye Journal of the American Chemical Society 141 (7), 2814-2824, 2019 | 124 | 2019 |
| Theoretical Analysis of the Spin Hamiltonian Parameters in Co(II)S4 Complexes, Using Density Functional Theory and Correlated ab initio Methods D Maganas, S Sottini, P Kyritsis, EJJ Groenen, F Neese Inorganic Chemistry 50 (18), 8741-8754, 2011 | 124 | 2011 |
| Magneto-Structural Correlations in a Series of Pseudotetrahedral [CoII(XR)4]2– Single Molecule Magnets: An ab Initio Ligand Field Study EA Suturina, D Maganas, E Bill, M Atanasov, F Neese Inorganic Chemistry 54 (20), 9948-9961, 2015 | 120 | 2015 |
| Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110) A Kubas, D Berger, H Oberhofer, D Maganas, K Reuter, F Neese The Journal of Physical Chemistry Letters 7 (20), 4207-4212, 2016 | 103 | 2016 |
| L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz D Maganas, M Roemelt, T Weyhermüller, R Blume, M Hävecker, ... Physical Chemistry Chemical Physics 16 (1), 264-276, 2014 | 103 | 2014 |
| Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4]2– Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR … EA Suturina, J Nehrkorn, JM Zadrozny, J Liu, M Atanasov, ... Inorganic Chemistry 56 (5), 3102-3118, 2017 | 94 | 2017 |
| Accurate band gap predictions of semiconductors in the framework of the similarity transformed equation of motion coupled cluster theory A Dittmer, R Izsak, F Neese, D Maganas Inorganic chemistry 58 (14), 9303-9315, 2019 | 87 | 2019 |
| Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral NiIISe4 Coordination Complex SD Jiang, D Maganas, N Levesanos, E Ferentinos, S Haas, ... Journal of the American Chemical Society 137 (40), 12923-12928, 2015 | 59 | 2015 |
| Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-ray Absorption Study of TiO2 and CaF2 Solids D Maganas, S DeBeer, F Neese Inorganic chemistry 53 (13), 6374-6385, 2014 | 59 | 2014 |
| Ca K-edge XAS as a probe of calcium centers in complex systems V Martin-Diaconescu, M Gennari, B Gerey, E Tsui, J Kanady, R Tran, ... Inorganic Chemistry 54 (4), 1283-1292, 2015 | 53 | 2015 |
| Tetrahedral and Square Planar Ni[(SPR2)2N]2 complexes, R = Ph & iPr Revisited: Experimental and Theoretical Analysis of Interconversion Pathways, Structural … D Maganas, A Grigoropoulos, SS Staniland, SD Chatziefthimiou, ... Inorganic chemistry 49 (11), 5079-5093, 2010 | 53 | 2010 |
| Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K β β emission spectra JA Rees, A Wandzilak, D Maganas, NIC Wurster, S Hugenbruch, ... JBIC Journal of Biological Inorganic Chemistry 21, 793-805, 2016 | 52 | 2016 |
| Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2 D Maganas, P Kristiansen, LC Duda, A Knop-Gericke, S DeBeer, ... J. Phys. Chem. C 118 (35), 20163-20175, 2014 | 49 | 2014 |
| Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First … A Chantzis, JK Kowalska, D Maganas, S DeBeer, F Neese Journal of Chemical Theory and Computation 14 (7), 3686-3702, 2018 | 48 | 2018 |
| Investigating Magnetostructural Correlations in the Pseudooctahedral trans-[NiII{(OPPh2)(EPPh2)N}2(sol)2] Complexes (E = S, Se; sol = DMF, THF) by … D Maganas, J Krzystek, E Ferentinos, AM Whyte, N Robertson, ... Inorganic Chemistry 51 (13), 7218-7231, 2012 | 48 | 2012 |
| A Multifrequency High-Field Electron Paramagnetic Resonance Study of CoIIS4 Coordination D Maganas, S Milikisyants, JMA Rijnbeek, S Sottini, N Levesanos, ... Inorganic chemistry 49 (2), 595-605, 2010 | 47 | 2010 |
| A restricted open configuration interaction with singles method to calculate valence-to-core resonant X-ray emission spectra: a case study D Maganas, S DeBeer, F Neese Inorganic chemistry 56 (19), 11819-11836, 2017 | 45 | 2017 |
Frank NeeseMax Planck Institute für KohlenforschungEmail verificata su kofo.mpg.de