Walter Thiel

Research interests

Publications

• Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

  Journal of Chemical Theory and Computation · 2016 · https://doi.org/10.1021/acs.jctc.6b00915

• Thermoelectric Properties of Solution‐Processed n‐Doped Ladder‐Type Conducting Polymers

  Advanced Materials · 2016 · https://doi.org/10.1002/adma.201603731

• Semiempirical quantum–chemical methods

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2013 · https://doi.org/10.1002/wcms.1161

• DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations

  The Journal of Physical Chemistry A · 2009 · https://doi.org/10.1021/jp9028968

• QM/MM Methods for Biomolecular Systems

  Angewandte Chemie International Edition · 2009 · https://doi.org/10.1002/anie.200802019

• P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

  Chemical Reviews · 2009 · https://doi.org/10.1021/cr900121s

• Coordination chemistry at carbon

  Nature Chemistry · 2009 · https://doi.org/10.1038/nchem.248

• Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

  The Journal of Chemical Physics · 2008 · https://doi.org/10.1063/1.2889385

• Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

  The Journal of Chemical Physics · 2008 · https://doi.org/10.1063/1.2973541

• Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules

  Journal of Molecular Spectroscopy · 2007 · https://doi.org/10.1016/j.jms.2007.07.009

• QM/MM studies of enzymes

  Current Opinion in Chemical Biology · 2007 · https://doi.org/10.1016/j.cbpa.2007.01.684

• QM/MM Methods for Biological Systems

  Topics in Current Chemistry · 2006 · https://doi.org/10.1007/128_2006_084

• Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes

  Chemical Reviews · 2005 · https://doi.org/10.1021/cr030722j

• Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”

  The Journal of Chemical Physics · 2005 · https://doi.org/10.1063/1.2052648

• QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

  Journal of Molecular Structure THEOCHEM · 2003 · https://doi.org/10.1016/s0166-1280(03)00285-9

• The Elusive Oxidant Species of Cytochrome P450 Enzymes: Characterization by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations

  Journal of the American Chemical Society · 2002 · https://doi.org/10.1021/ja026279w

• Orthogonalization corrections for semiempirical methods

  Theoretical Chemistry Accounts · 2000 · https://doi.org/10.1007/s002149900083

• Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates

  Physical Chemistry Chemical Physics · 2000 · https://doi.org/10.1039/a909486e

• Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

  The Journal of Physical Chemistry · 1996 · https://doi.org/10.1021/jp9536514

• Theoretical study of the vibrational spectra of the transition metal carbonyls M(CO)6 [M=Cr, Mo, W], M(CO)5 [M=Fe, Ru, Os], and M(CO)4 [M=Ni, Pd, Pt]

  The Journal of Chemical Physics · 1995 · https://doi.org/10.1063/1.468839

• Die Konservierung ganzer Leichen in natürlichen Farben

  Annals of Anatomy - Anatomischer Anzeiger · 1992 · https://doi.org/10.1016/s0940-9602(11)80346-8

• MNDO study of large carbon clusters

  Journal of the American Chemical Society · 1991 · https://doi.org/10.1021/ja00010a012

• Anharmonic force fields from analytic second derivatives: Method and application to methyl bromide

  Chemical Physics Letters · 1989 · https://doi.org/10.1016/0009-2614(89)87263-x

• Ground states of molecules. 38. The MNDO method. Approximations and parameters

  Journal of the American Chemical Society · 1977 · https://doi.org/10.1021/ja00457a004

• Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen

  Journal of the American Chemical Society · 1977 · https://doi.org/10.1021/ja00457a005

Current projects

No projects listed.