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Entries: 1-10  
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Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems
Authors: Maganas, Dimitrios; DeBeer, Serena; Neese, Frank
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Physical Chemistry A
Volume: 122
Issue / Number: 5
Start Page: 1215
End Page: 1227
Document Type: Article
ID: 741025.0
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 Row Transition Metals
Authors: Chantzis, Agisilaos; Kowalska, Joanna; Maganas, Dimitrios; DeBeer, Serena; Neese, Frank
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Chemical Theory and Computation
Volume: 14
Issue / Number: 7
Start Page: 3686
End Page: 3702
Document Type: Article
ID: 743335.0
Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems
Authors: Kubas, Adam; Verkamp, Max; Vura-Weis, Josh; Neese, Frank; Maganas, Dimitrios
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Chemical Theory and Computation
Volume: 14
Issue / Number: 8
Start Page: 4320
End Page: 4334
Document Type: Article
ID: 743367.0
Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes
Authors: Van Stappen, Casey; Maganas, Dimitrios; DeBeer, Serena; Bill, Eckhard; Neese, Frank
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Inorganic Chemistry
Volume: 57
Issue / Number: 11
Start Page: 6421
End Page: 6438
Document Type: Article
ID: 743417.0
Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)(4)](2-) Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations
Authors: Suturina, Elizaveta A.; Nehrkorn, Joscha; Zadrozny, Joseph M.; Liu, Junjie; Atanasov, Mihail; Weyhermüller, Thomas; Maganas, Dimitrios; Hill, Stephen; Schnegg, Alexander; Bill, Eckhard; Long, Jeffrey R.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Inorganic Chemistry
Volume: 56
Issue / Number: 5
Start Page: 3102
End Page: 3118
Document Type: Article
ID: 734283.0
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study
Authors: Maganas, Dimitrios; DeBeer, Serena; Neese, Frank
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Inorganic Chemistry
Volume: 56
Issue / Number: 19
Start Page: 11819
End Page: 11836
Document Type: Article
ID: 735237.0
A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry
Authors: Maganas, Dimitrios; Trunschke, Annette; Schlögl, Robert; Neese, Frank
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Faraday Discussions
Volume: 188
Start Page: 181
End Page: 197
Document Type: Article
ID: 722517.0
Surface Adsorption Energetics Studied with "Gold Standard" Wave Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)
Authors: Kubas, Adam; Berger, Daniel; Oberhofer, Harald; Maganas, Dimitrios; Reuter, Karsten; Neese, Frank
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Journal of Physical Chemistry Letters
Volume: 7
Issue / Number: 20
Start Page: 4207
End Page: 4212
Document Type: Article
ID: 722712.0
Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K emission spectra
Authors: Rees, Julian A.; Wandzilak, Aleksandra; Maganas, Dimitrios; Wurster, Nicole I. C.; Hugenbruch, Stefan; Kowalska, Joanna K.; Pollock, Christopher J.; Lima, Frederico A.; Finkelstein, Kenneth D.; DeBeer, Serena
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Journal of Biological Inorganic Chemistry
Volume: 21
Issue / Number: 5-6
Start Page: 793
End Page: 805
Document Type: Article
ID: 722723.0
Measuring Spin-Allowed and Spin-Forbidden d-d Excitations in Vanadium Complexes with 2p3d Resonant Inelastic X-ray Scattering.
Authors: Van Kuiken, Benjamin E.; Hahn, Anselm W.; Maganas, Dimitrios; DeBeer, Serena
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Inorganic Chemistry
Volume: 55
Start Page: 11497
End Page: 11501
Document Type: Article
ID: 722727.0
Entries: 1-10  
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