Walter Thiel

2009
12	EE	Nikolaj Otte, Marco Bocola, Walter Thiel: Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases. Journal of Computational Chemistry 30(1): 154-162 (2009)
2007
11	EE	Jingjing Zheng, Ahmet Altun, Walter Thiel: Common system setup for the entire catalytic cycle of cytochrome P450cam in quantum mechanical/molecular mechanical studies. Journal of Computational Chemistry 28(13): 2147-2158 (2007)
2006
10	EE	Ahmet Altun, Sason Shaik, Walter Thiel: Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor. Journal of Computational Chemistry 27(12): 1324-1337 (2006)
2005
9	EE	Rainer Steiger, Christian H. Bischof, Bruno Lang, Walter Thiel: Using automatic differentiation to compute derivatives for a quantum-chemical computer program. Future Generation Comp. Syst. 21(8): 1324-1332 (2005)
2003
8	EE	Axel Koslowski, Michael E. Beck, Walter Thiel: Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach. Journal of Computational Chemistry 24(6): 714-726 (2003)
7	EE	Zhongfang Chen, Haijun Jiao, Gotthard Seifert, Anselm H. C. Horn, Dengke Yu, Timothy Clark, Walter Thiel, Paul von Ragué Schleyer: The structure and stability of Si60 and Ge60 cages: A computational study. Journal of Computational Chemistry 24(8): 948-953 (2003)
2002
6	EE	Fred A. Hamprecht, Walter Thiel, Wilfred F. van Gunsteren: Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics. Journal of Chemical Information and Computer Sciences 42(2): 414-428 (2002)
2001
5	EE	Kerstin Möhle, Hans-Jörg Hofmann, Walter Thiel: Description of peptide and protein secondary structures employing semiempirical methods. Journal of Computational Chemistry 22(5): 509-520 (2001)
1999
4	EE	Serguei Patchkovskii, Walter Thiel: NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O. Journal of Computational Chemistry 20(12): 1220-1245 (1999)
1996
3	EE	Dirk Bakowies, Walter Thiel: Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches. Journal of Computational Chemistry 17(1): 87-108 (1996)
2	EE	Serguei Patchkovskii, Walter Thiel: Analytical second derivatives of the energy in MNDO methods. Journal of Computational Chemistry 17(11): 1318-1327 (1996)
1995
1		Daron Green, Ian Boston, Walter Thiel: Parallelisation in quantum chemistry: the MNDO code. HPCN Europe 1995: 880-885

Coauthor Index

1	Ahmet Altun	[10] [11]
2	Dirk Bakowies	[3]
3	Michael E. Beck	[8]
4	Christian H. Bischof	[9]
5	Marco Bocola	[12]
6	Ian Boston	[1]
7	Zhongfang Chen	[7]
8	Timothy Clark	[7]
9	Daron Green	[1]
10	Wilfred F. van Gunsteren	[6]
11	Fred A. Hamprecht	[6]
12	Hans-Jörg Hofmann	[5]
13	Anselm H. C. Horn	[7]
14	Haijun Jiao	[7]
15	Axel Koslowski	[8]
16	Bruno Lang	[9]
17	Kerstin Möhle	[5]
18	Nikolaj Otte	[12]
19	Serguei Patchkovskii	[2] [4]
20	Paul von Ragué Schleyer	[7]
21	Gotthard Seifert	[7]
22	Sason Shaik	[10]
23	Rainer Steiger	[9]
24	Dengke Yu	[7]
25	Jingjing Zheng	[11]

Colors in the list of coauthors