Max Planck Society - eDoc Server

http://edoc.mpg.de
Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex
Authors: Römelt, Michael; Krewald, Vera; Pantazis, Dimitrios
Date of Publication (YYYY-MM-DD): 2018-01
Title of Journal: Journal of Chemical Theory and Computation
Volume: 14
Issue / Number: 1
Start Page: 166
End Page: 179
Document Type: Article
ID: 735582.0


EPR/ENDOR and Theoretical Study of the Jahn-Teller-Active [HIPTN3N]MoVL Complexes (L = N- ,NH)
Authors: Sharma, Ajay; Roemelt, Michael; Reithofer, Michael; Schrock, Richard R.; Hoffman, Brian M.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Inorganic Chemistry
Volume: 56
Issue / Number: 12
Start Page: 6906
End Page: 6919
Document Type: Article
ID: 734268.0


Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors
Authors: Römelt, Michael
Date of Publication (YYYY-MM-DD): 2015
Title of Journal: Journal of Chemical Physics
Volume: 143
Issue / Number: 4
Start Page: 044112-1
End Page: 044112-8
Sequence Number of Article: 044112
Document Type: Article
ID: 713296.0


L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz.
Authors: Maganas, Dimitrios; Römelt, Michael; Weyhermüller, Thomas; Blume, Raoul; Hävecker, Michael; Knop-Gericke, Axel; DeBeer, Serena; Schlögl, Robert; Neese, Frank
Date of Publication (YYYY-MM-DD): 2014
Title of Journal: Physical Chemistry Chemical Physics
Volume: 16
Issue / Number: 1
Start Page: 264
End Page: 276
Document Type: Article
ID: 708207.0


First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin-orbit coupled configuration interaction approaches
Authors: Maganas, Dimitrios; Römelt, Michael; Hävecker, Michael; Trunschke, Anette; Knop-Gericke, Axel; Schlögl, Robert; Neese, Frank
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Physical Chemistry Chemical Physics
Volume: 15
Start Page: 7260
End Page: 7276
Document Type: Article
ID: 682087.0


A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
Authors: Römelt, Michael; Maganas, Dimitrios; DeBeer, Serena; Neese, Frank
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Journal of Chemical Physics
Volume: 138
Sequence Number of Article: 204101
Document Type: Article
ID: 682246.0


Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
Authors: Römelt, Michael; Neese, Frank
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: Journal of Physical Chemistry A
Volume: 117
Start Page: 3069
End Page: 3083
Document Type: Article
ID: 682247.0


Reactivity studies on [Cp'MnX(thf)]2: manganese amide and polyhydride synthesis
Authors: Maekawa, Miyuki; Römelt, Michael; Daniliuc, Constatin G.; Jones, Peter G.; White, Peter S.; Neese, Frank; Walter, Marc D.
Date of Publication (YYYY-MM-DD): 2012-06-14
Title of Journal: Chemical Science
Volume: 3
Start Page: 2972
End Page: 2979
Document Type: Article
ID: 633745.0


Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal-Ligand Interactions in Coordination Compounds
Authors: Römelt, Michael; Beckwith, Martha A.; Duboc, Carole; Collomb, Marie-Noëlle; Neese, Frank; DeBeer, Serena
Date of Publication (YYYY-MM-DD): 2012-06-13
Title of Journal: Inorganic Chemistry
Volume: 51
Start Page: 680
End Page: 687
Document Type: Article
ID: 634592.0


Manganese K ßX-ray Emission Spectroscopy As a Probe of Metal-Ligand Interactions
Authors: Beckwith, Martha A.; Römelt, Michael; Collomb, Marie-Noëlle; DuBoc, Carole; Weng, Tsu-Chien; Bergmann, Uwe; Glatzel, Pieter; Neese, Frank; DeBeer, Serena
Date of Publication (YYYY-MM-DD): 2011
Title of Journal: Inorganic Chemistry
Volume: 50
Start Page: 8397
End Page: 8409
Document Type: Article
ID: 577106.0