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ORCIDWalter Thiel
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2010 – 2019
- 2019
[j27]Xin Wu, Pavlo O. Dral
, Axel Koslowski, Walter Thiel:
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. J. Comput. Chem. 40(4): 638-649 (2019)- [j26]Jeaphianne P. M. van Rijn, Andrés M. Escorcia, Walter Thiel:
QM/MM study of the taxadiene synthase mechanism. J. Comput. Chem. 40(21): 1902-1910 (2019) - 2018
- [j25]Andrés M. Escorcia, Jeaphianne P. M. van Rijn, Gui-Juan Cheng, Patrick Schrepfer, Thomas B. Brück, Walter Thiel:
Molecular dynamics study of taxadiene synthase catalysis. J. Comput. Chem. 39(19): 1215-1225 (2018) - 2016
- [j24]Gerhard König, Frank C. Pickard IV, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael R. Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks:
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge. J. Comput. Aided Mol. Des. 30(11): 989-1006 (2016) - [j23]Berit Heggen, Mahendra Patil, Walter Thiel:
Cyclization of an α, β-Unsaturated hydrazone catalyzed by a BINOL-phosphoric acid: Pericyclic or not? J. Comput. Chem. 37(2): 280-285 (2016) - [j22]Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel:
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2. J. Comput. Chem. 37(19): 1801-1809 (2016) - 2015
- [j21]Claudia Loerbroks, Andreas Heimermann, Walter Thiel:
Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study. J. Comput. Chem. 36(15): 1114-1123 (2015) - [j20]Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin, Walter Thiel:
Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling. J. Comput. Chem. 36(21): 1621-1630 (2015) - 2013
- [j19]Rong-Zhen Liao, Walter Thiel:
Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase. J. Comput. Chem. 34(27): 2389-2397 (2013) - [j18]Walter Thiel, Gerhard Hummer:
Nobel 2013 Chemistry: Methods for computational chemistry. Nat. 504(7478): 96-97 (2013) - 2012
- [j17]Katharina Meier, Walter Thiel, Wilfred F. van Gunsteren:
On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations. J. Comput. Chem. 33(4): 363-378 (2012) - [j16]You Lu, Zhenggang Lan, Walter Thiel:
Monomeric adenine decay dynamics influenced by the DNA environment. J. Comput. Chem. 33(13): 1225-1235 (2012) - 2010
- [j15]Maja Parac, Markus Doerr, Christel M. Marian, Walter Thiel:
QM/MM calculation of solvent effects on absorption spectra of guanine. J. Comput. Chem. 31(1): 90-106 (2010) - [j14]Elsa Sánchez-García, Markus Doerr, Walter Thiel:
QM/MM study of the absorption spectra of DsRed.M1 chromophores. J. Comput. Chem. 31(8): 1603-1612 (2010)
2000 – 2009
- 2009
- [j13]Nikolaj Otte, Marco Bocola, Walter Thiel:
Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases. J. Comput. Chem. 30(1): 154-162 (2009) - 2007
- [j12]Jingjing Zheng, Ahmet Altun, Walter Thiel:
Common system setup for the entire catalytic cycle of cytochrome P450cam in quantum mechanical/molecular mechanical studies. J. Comput. Chem. 28(13): 2147-2158 (2007) - 2006
- [j11]Ahmet Altun, Sason Shaik, Walter Thiel:
Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor. J. Comput. Chem. 27(12): 1324-1337 (2006) - 2005
- [j10]Rainer Steiger, Christian H. Bischof, Bruno Lang, Walter Thiel:
Using automatic differentiation to compute derivatives for a quantum-chemical computer program. Future Gener. Comput. Syst. 21(8): 1324-1332 (2005) - 2003
- [j9]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. J. Comput. Chem. 24(6): 714-726 (2003) - [j8]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. J. Comput. Chem. 24(8): 948-953 (2003) - 2002
- [j7]Fred A. Hamprecht, Walter Thiel, Wilfred F. van Gunsteren:
Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics. J. Chem. Inf. Comput. Sci. 42(2): 414-428 (2002) - 2001
- [j6]Kerstin Möhle, Hans-Jörg Hofmann, Walter Thiel:
Description of peptide and protein secondary structures employing semiempirical methods. J. Comput. Chem. 22(5): 509-520 (2001)
1990 – 1999
- 1999
- [j5]Serguei Patchkovskii, Walter Thiel:
NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O. J. Comput. Chem. 20(12): 1220-1245 (1999) - 1996
- [j4]Dirk Bakowies, Walter Thiel:
Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches. J. Comput. Chem. 17(1): 87-108 (1996) - [j3]Serguei Patchkovskii, Walter Thiel:
Analytical second derivatives of the energy in MNDO methods. J. Comput. Chem. 17(11): 1318-1327 (1996) - 1995
- [c1]Daron Green, Ian Boston, Walter Thiel:
Parallelisation in quantum chemistry: the MNDO code. HPCN Europe 1995: 880-885 - 1993
- [j2]Matthias Kolb, Walter Thiel:
MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene - helium complexes. J. Comput. Chem. 14(1): 37-44 (1993) - [j1]Matthias Kolb, Walter Thiel:
Beyond the MNDO model: Methodical considerations and numerical results. J. Comput. Chem. 14(7): 775-789 (1993)
Coauthor Index
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