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Entries: 1-10  
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A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin Hydrogenation
Authors: Anoop, A.; Thiel, W.; Neese, F.
Date of Publication (YYYY-MM-DD): 2010
Title of Journal: Journal of Chemical Theory and Computation
Volume: 6
Start Page: 3137
End Page: 3144
Document Type: Article
ID: 534739.0
Influence of the LOV Domain on Low-Lying Excited States of Flavin: A Combined Quantum-Mechanics/Molecular-Mechanics Investigation
Authors: Salzmann, S.; Ramos da Silva, M.; Thiel, W.; Marian, C. M.
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Journal of Physical Chemistry B
Volume: 113
Start Page: 15610
End Page: 15618
Document Type: Article
ID: 452321.0
A General Boundary Potential for Hybrid QM/MM Simulations of Solvated Biomolecular Systems
Authors: Benighaus, T.; Thiel, W.
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Journal of Chemical Theory and Computation
Volume: 5
Start Page: 3114
End Page: 3128
Document Type: Article
ID: 460113.0
A Variationally Computed T = 300 K Line List for NH₃
Authors: Yurchenko, S. N.; Barber, R. J.; Yachmenev, A.; Thiel, W.; Jensen, P.; Tennyson, J.
Date of Publication (YYYY-MM-DD): 2009
Title of Journal: Journal of Physical Chemistry A
Volume: 113
Start Page: 11845
End Page: 11855
Document Type: Article
ID: 460119.0
Approximate switching algorithms for trajectory surface hopping.
Authors: Fabiano, E.; Groenhof, G.; Thiel, W.
Date of Publication (YYYY-MM-DD): 2008-07-03
Title of Journal: Chemical Physics
Volume: 351
Issue / Number: 1-3
Start Page: 111
End Page: 116
Document Type: Article
ID: 412526.0
New potential energy surfaces for the X and à states of CH₂⁺
Authors: Bunker, P. R.; Kraemer, W. P.; Yurchenko, S. N.; Thiel, W.; Neese, C. F.; Gottfried, J. L.; Jensen, P.
Date of Publication (YYYY-MM-DD): 2007
Title of Journal: Molecular Physics
Volume: 105
Issue / Number: 10
Start Page: 1369
End Page: 1376
Document Type: Article
ID: 321146.0
 
Full text / Content available
Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "umbrella integration"
Authors: Kästner, J.; Thiel, W.
Date of Publication (YYYY-MM-DD): 2005
Title of Journal: Journal of Chemical Physics
Volume: 123
Issue / Number: 14
Sequence Number of Article: 144104
Document Type: Article
ID: 265275.0
Calculating absorption shifts for retinal proteins: Computational challenges
Authors: Wanko, M.; Hoffmann, M.; Strodet, P.; Koslowski, A.; Thiel, W.; Neese, F.; 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: 265279.0
Combination of computational prescreening and experimental library construction can accelerate enzyme optimization by directed evolution
Authors: Funcke, S. A.; Otte, N.; Eggert, T.; Bocola, M.; Jaeger, K.-E.; Thiel, W.
Date of Publication (YYYY-MM-DD): 2005
Title of Journal: Protein Engineering Design & Selection
Volume: 18
Issue / Number: 11
Start Page: 509
End Page: 514
Document Type: Article
ID: 265304.0
Combined quantum mechanical/molecular mechanical study on the pentacoordinated ferric and ferrous cytochrome P450 cam complexes
Authors: Altun, A.; Thiel, W.
Date of Publication (YYYY-MM-DD): 2005
Title of Journal: Journal of Physical Chemistry B
Volume: 109
Issue / Number: 3
Start Page: 1268
End Page: 1280
Document Type: Article
ID: 265308.0
Entries: 1-10  
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