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Entries: 1-10  
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alpha-Radical Phosphines: Synthesis, Structure, and Reactivity
Authors: Gu, Lianghu; Zheng, Yiying; Haldon, Estela; Goddard, Richard; Bill, Eckhard; Thiel, Walter; Alcarazo, Manuel
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Angewandte Chemie-International Edition
Volume: 56
Issue / Number: 30
Start Page: 8790
End Page: 8794
Document Type: Article
ID: 733871.0
Solvent water interactions within the active site of the membrane type I matrix metalloproteinase
Authors: Decaneto, Elena; Vasilevskaya, Tatiana; Kutin, Yuri; Ogata, Hideaki; Grossman, Moran; Sagi, Irit; Havenith, Martina; Lubitz, Wolfgang; Thiel, Walter; Cox, Nicholas
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Physical Chemistry Chemical Physics
Volume: 19
Issue / Number: 45
Start Page: 30316
End Page: 30331
Document Type: Article
ID: 735203.0
Correlated Ab Initio and Density Functional Studies on H 2 Activation by FeO+.
Authors: Altun, Ahmet; Breidung, Jürgen; Neese, Frank; Thiel, Walter
Date of Publication (YYYY-MM-DD): 2014
Title of Journal: Journal of Chemical Theory and Computation
Volume: 10
Issue / Number: 9
Start Page: 3807
End Page: 3820
Document Type: Article
ID: 697854.0
Photophysics of Structurally Modified Flavin Derivatives in the Blue-Light Photoreceptor YtvA: A Combined Experimental and Theoretical Study
Authors: Silva, Mario R.; Mansurova, Madina; Gärtner, Wolfgang; Thiel, Walter
Date of Publication (YYYY-MM-DD): 2013
Title of Journal: ChemBioChem
Volume: 14
Start Page: 1648
End Page: 1661
Document Type: Article
ID: 683872.0
The electronic structure of iron corroles: A combined experimental and quantum chemical study
Authors: Ye, Shengfa; Tuttle, Tell; Bill, Eckhard; Simkhovich, Liliya; Gross, Zeev; Thiel, Walter; Neese, Frank
Date of Publication (YYYY-MM-DD): 2008
Title of Journal: Chemistry-A European Journal
Volume: 14
Issue / Number: 34
Start Page: 10839
End Page: 10851
Document Type: Article
ID: 405261.0
Latrunculin Analogues with Improved Biological Profiles by Diverted Total Synthesis: Preparation, Evaluation, and Computational Analysis
Authors: Fürstner, Alois; Kirk, Douglas; Fenster, Michaël D. B.; Aïssa, Christophe; De Souza, Dominic; Nevado, Cristina; Tuttle, Tell; Thiel, Walter; Müller, Oliver
Date of Publication (YYYY-MM-DD): 2007
Title of Journal: Chemistry - A European Journal
Volume: 13
Issue / Number: 1
Start Page: 135
End Page: 149
Sequence Number of Article: 1
Document Type: Article
ID: 294146.0
Quantum mechanics/molecular mechanics calculation of the Raman spectra of the phycocyanobilin chromophore in α-C-phycocyanin
Authors: Mroginski, Maria Andrea; Mark, Franz; Thiel, Walter; Hildebrandt, Peter
Date of Publication (YYYY-MM-DD): 2007
Title of Journal: Biophysical Journal
Volume: 93
Issue / Number: 6
Start Page: 1885
End Page: 1894
Document Type: Article
ID: 341647.0
Toward identification of the Compound I reactive intermediate in cytochrome P450 chemistry: A QM/MM study of its EPR and Mössbauer parameters
Authors: Schöneboom, Jan C.; Neese, Frank; Thiel, Walter
Date of Publication (YYYY-MM-DD): 2005
Title of Journal: Journal of the American Chemical Society
Volume: 127
Issue / Number: 16
Start Page: 5840
End Page: 5853
Document Type: Article
ID: 255669.0
Calculating absorption shifts for retinal proteins: Computational challenges
Authors: Wanko, M.; Hoffmann, M.; Strodel, P.; Koslowski, A.; Thiel, Walter; Neese, Frank; Frauenheim, T.; Elstner, M.
Date of Publication (YYYY-MM-DD): 2005
Title of Journal: Journal of Physical Chemistry B
Volume: 109
Issue / Number: 8
Start Page: 3606
End Page: 3615
Document Type: Article
ID: 255744.0
The structure and stability of Si60 and Ge60 cages: A computaional study
Authors: Chen, Zhongfang; Jiao, Haijun; Seifert, Gotthard; Horn, Anselm H.C.; Yu, Dengke; Clark, Tim; Thiel, Walter; von Ragué Schleyer, Paul
Date of Publication (YYYY-MM-DD): 2003
Title of Journal: Journal of Computational Chemistry
Volume: 24
Start Page: 948
End Page: 953
Document Type: Article
ID: 114465.0
Entries: 1-10  
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