Dimitrios Manganas
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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
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), 204101, 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
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
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
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
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
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
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
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
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
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
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
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
Ni[(EPiPr2)2N]2 Complexes: Stereoisomers (E = Se) and Square-Planar Coordination (E = Te)
N Levesanos, SD Robertson, D Maganas, CP Raptopoulou, A Terzis, ...
Inorganic chemistry 47 (8), 2949-2951, 2008
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
Conversion of tetrahedral to octahedral structures upon solvent coordination: Studies on the M [(OPPh 2)(SePPh 2) N] 2 (M= Co, Ni) and [Ni {(OPPh 2)(EPPh 2) N} 2 (dmf) 2](E= S …
E Ferentinos, D Maganas, CP Raptopoulou, A Terzis, V Psycharis, ...
Dalton Transactions 40 (1), 169-180, 2011
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
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
Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K $$\varvec {\beta} $$ β emission spectra
JA Rees, A Wandzilak, D Maganas, NIC Wurster, S Hugenbruch, ...
JBIC Journal of Biological Inorganic Chemistry 21 (5), 793-805, 2016
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