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          Institute: MPI für bioanorganische Chemie     Collection: MPI für bioanorganische Chemie     Display Documents


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Entries: 1-10  
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Three-coordinate iron in an unusual planar iron-sulfur cluster
Authors: DeRosha, D.; Bill, E.; DeBeer, S.; Holland, P.
Date of Publication (YYYY-MM-DD): 2018-03-18
Title of Journal: Abstracts of Papers of the American Chemical Society
Volume: 255
Document Type: Article
ID: 743338.0
On the theoretical prediction of fluorescence rates from first principles using the path integral approach
Authors: de Souza, Bernardo; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2018-01-21
Title of Journal: Journal of Chemical Physics
Volume: 148
Issue / Number: 3
Start Page: 034104-1
End Page: 034104-11
Sequence Number of Article: 034104
Document Type: Article
ID: 735569.0
Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2)
Authors: Pinski, Peter; Neese, Frank
Date of Publication (YYYY-MM-DD): 2018-01-21
Title of Journal: Journal of Chemical Physics
Volume: 148
Issue / Number: 3
Start Page: 031101-1
End Page: 031101-5
Sequence Number of Article: 031101
Document Type: Article
ID: 735581.0
Influence of Steam on a Vanadyl Pyrophosphate Catalyst During Propane Oxidation
Authors: Heenemann, Maria; Heine, Christian; Hävecker, Michael; Trunschke, Annette; Schlögl, Robert
Date of Publication (YYYY-MM-DD): 2018-01-18
Title of Journal: Journal of Physical Chemistry B
Volume: 122
Issue / Number: 2 Sp. Iss. SI
Start Page: 695
End Page: 704
Document Type: Article
ID: 735576.0
A Multiperspective Approach to Solvent Regulation of Enzymatic Activity: HMG-CoA Reductase
Authors: Dirkmann, M.; Iglesias-Fernandez, J.; Munoz, V.; Sokkar, P.; Rumancev, C.; von Gundlach, A.; Krenczyk, O.; Vopel, T.; Nowack, J.; Schroer, M.; Ebbinghaus, S.; Herrmann, C.; Rosenhahn, A.; Sanchez-Garcia, E.; Schulz, F.
Date of Publication (YYYY-MM-DD): 2018-01-18
Title of Journal: ChemBioChem
Volume: 19
Issue / Number: 2
Start Page: 153
End Page: 158
Document Type: Article
ID: 743341.0
Ligand-Directed Reactivity in Dioxygen and Water Binding to cis-[Pd(NHC)22-O2)]
Authors: Palluccio, Taryn; Cai, Xiachen; Majumdar, Subhojit; Serafim, Leonardo F.; Tomson, Neil; Wieghardt, Karl; Cazin, Catherine; Nolan, Steven; Rybak-Akimova, Elena; Fernandez-Gonzalez, Miguel; Temprado, Manuel; Captain, Burjor; Hoff, Carl
Date of Publication (YYYY-MM-DD): 2018-01-10
Title of Journal: Journal of the American Chemical Society
Volume: 140
Issue / Number: 1
Start Page: 264
End Page: 276
Document Type: Article
ID: 735580.0
H-1 NMR Spectroscopy of [FeFe] Hydrogenase: Insight into the Electronic Structure of the Active Site
Authors: Rumpel, Sigrun; Ravera, Enrico; Sommer, Constanze; Reijerse, Edward J.; Fares, Christophe; Luchinat, Claudio; Lubitz, Wolfgang
Date of Publication (YYYY-MM-DD): 2018-01-10
Title of Journal: Journal of the American Chemical Society
Volume: 140
Issue / Number: 1
Start Page: 131
End Page: 134
Document Type: Article
ID: 735583.0
From stable Sb- and Bi-centered radicals to a compound with a Ga=Sb double bond
Authors: Ganesamoorthy, Chelladurai; Helling, Christoph; Wolper, Christoph; Frank, Walter; Bill, Eckhard; Cutsail, George E.; Schulz, Stephan
Date of Publication (YYYY-MM-DD): 2018-01-08
Title of Journal: Nature Communications
Volume: 9
Issue / Number: 87
Start Page: 87-1
End Page: 87-8
Sequence Number of Article: 87
Document Type: Article
ID: 735572.0
The furan microsolvation blind challenge for quantum chemical methods: First steps
Authors: Gottschalk, Hannes C.; Poblotzki, Anja; Suhm, Martin; Al-Mogren, Muneerah; Antony, Jens; Auer, Alexander A.; Baptista, Leonardo; Benoit, David M.; Bistoni, Giovanni; Bohle, Fabian; Dahmani, Rahma; Firaha, Dzmitry; Grimme, Stefan; Hansen, Andreas; Harding, Michael E.; Hochlaf, Majdi; Holzer, Christof; Jansen, Georg; Klopper, Wim; Kopp, Wassja; Kröger, Leif; Leonhard, Kai; Mouhib, Halima; Neese, Frank; Pereira, Max N.; Ulusoy, Inga; Wuttke, Axel; Mata, Ricardo
Date of Publication (YYYY-MM-DD): 2018-01-07
Title of Journal: Journal of Chemical Physics
Volume: 148
Issue / Number: 1
Start Page: 014301-1
End Page: 014301-13
Sequence Number of Article: 014301
Document Type: Article
ID: 735574.0
Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
Authors: Guo, Yang; Riplinger, Christoph; Becker, Ute; Liakos, Dimitrios; Minenkov, Yury; Cavallo, Luigi; Neese, Frank
Date of Publication (YYYY-MM-DD): 2018-01-07
Title of Journal: Journal of Chemical Physics
Volume: 148
Issue / Number: 1
Start Page: 011101-1
End Page: 011101-5
Sequence Number of Article: 011101
Document Type: Article
ID: 735575.0
Entries: 1-10  
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