author-photo

Stephan Thiel

Max Planck Society

21

Papers

1663

Citations

Citation Trend

Filter By

Papers (16) Sort By

Journal Conference Others

Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase

2008 Journal of Chemical Physics
Show All
- Source
- Cite
- Save
Citations (82)
QM–MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians

2008 Physical Chemistry Chemical Physics
Show All
- Source
- Cite
- Save
Citations (22)
Exploiting QM/MM capabilities in geometry optimization: A microiterative approach using electrostatic embedding

2007 Journal of Chemical Theory and Computation
Show All
- Source
- Cite
- Save
Citations (45)
Combined QM/MM Molecular Dynamics Study on a Condensed-Phase SN2 Reaction at Nitrogen: The Effect of Explicitly Including Solvent Polarization.

2007 Journal of Chemical Theory and Computation
Show All
- Source
- Cite
- Save
Citations (52)
High‐Accuracy Computation of Reaction Barriers in Enzymes

2006 Angewandte Chemie
Show All
- Source
- Cite
- Save
Citations (245)
Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase: A case study for QM/MM molecular dynamics

2005 Journal of Chemical Theory and Computation
Show All
- Source
- Cite
- Save
Citations (78)
QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

2003 Journal of Molecular Structure-theochem
Show All
- Source
- Cite
- Save
Citations (787)
Rovibrational preexcitation in the photodesorption of CO from Cr2O3

2002 Chemical Physics
Show All
- Source
- Cite
- Save
Citations (11)
Rotational alignment in the photodesorption of CO from Cr2O3(0001): A systematic three-dimensional ab initio study

2002 Journal of Chemical Physics
Show All
- Source
- Cite
- Save
Citations (22)
Three-Dimensional Ab Initio Quantum Dynamics of the Photodesorption of CO from Cr2O3(0001)

2001
Show All
- Source
- Cite
- Save
Citations (30)