Walter Thiel
Orcid: 0000-0001-6780-0350
According to our database1,
Walter Thiel
authored at least 28 papers
between 1993 and 2019.
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Bibliography
2019
Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation.
J. Comput. Chem., 2019
2018
2016
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2.
J. Comput. Chem., 2016
Cyclization of an <i>α</i>, <i>β</i>-Unsaturated hydrazone catalyzed by a BINOL-phosphoric acid: Pericyclic or not?
J. Comput. Chem., 2016
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., 2016
2015
J. Comput. Chem., 2015
J. Comput. Chem., 2015
2013
Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase.
J. Comput. Chem., 2013
2012
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., 2012
J. Comput. Chem., 2012
2010
J. Comput. Chem., 2010
J. Comput. Chem., 2010
2009
Force-field parameters for the simulation of tetrahedral intermediates of serine hydrolases.
J. Comput. Chem., 2009
2007
Common system setup for the entire catalytic cycle of cytochrome P450<sub>cam</sub> in quantum mechanical/molecular mechanical studies.
J. Comput. Chem., 2007
2006
Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor.
J. Comput. Chem., 2006
2005
Using automatic differentiation to compute derivatives for a quantum-chemical computer program.
Future Gener. Comput. Syst., 2005
2003
Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach.
J. Comput. Chem., 2003
J. Comput. Chem., 2003
2002
Chemical Library Subset Selection Algorithms: A Unified Derivation Using Spatial Statistics.
J. Chem. Inf. Comput. Sci., 2002
2001
Description of peptide and protein secondary structures employing semiempirical methods.
J. Comput. Chem., 2001
1999
NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O.
J. Comput. Chem., 1999
1996
Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches.
J. Comput. Chem., 1996
1995
Proceedings of the High-Performance Computing and Networking, 1995
1993
J. Comput. Chem., 1993
MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene - helium complexes.
J. Comput. Chem., 1993