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Jochen Heil, Dr.

Jochen Heil, Dr.

Address

Technische Universität Dortmund
Physikalische Chemie
Otto-Hahn-Straße 4a
44227 Dortmund
Deutschland

Campus Adresse
Campus Nord
Chemie/Physik

Contents

Main Research Topics

  • Coupling of 3D integral equation theory and quantum chemistry (EC-RISM methodology)
  • Application to acidity prediction and biomolecular complexes

 

Publications

  1. "Quantum Chemistry in Solution by Combining 3D Integral Equation Theory with a Cluster Embedding Approach", T. Kloss, J. Heil, S. M. Kast, J. Phys. Chem. B 2008, 112, 4337.
  2. "Quantum Chemistry in Solution by Combining 3D Integral Equation Theory with a Cluster Embedding Approach", T. Kloss, J. Heil, S. M. Kast, poster for 107th Bunsentagung”, Saarbrücken (2008).
  3. "pKa-Vorhersagemodelle auf der Basis dreidimensionaler Integralgleichungstheorie", J. Heil, Diploma-Thesis, Technische Universität Darmstadt (2008).
  4. "Prediction of tautomer ratios by embedded-cluster integral equation theory ", S. M. Kast, J. Heil, S. Güssregen, K. F. Schmidt, J. Comput.-Aided Mol. Des. 2010, 24, 343.