Theoretische Chemie






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Publikationen

  1. J. Friedrich, M. Dolg, A. Gansäuer, T. Lauterbach, D. Geich-Gimbel, J. Am. Chem. Soc. 127, 7071 (2005) A combined theoretical and experimental study of efficient and fast titanocene-catalyzed 3-exo cyclizations
  2. J. Friedrich, M. Hanrath, M. Dolg, J. Chem. Phys. 126, 154110 (2007) Fully automated implementation of the incremental scheme: Application to CCSD energies for hydrocarbons and transition metal compounds
  3. J. Friedrich, M. Hanrath, M. Dolg, Chem. Phys. 338, 33 (2007) Error analysis of incremental electron correlation calculations and applications to clusters and potential energy surfaces
  4. J. Friedrich, M. Hanrath, M. Dolg, J. Phys. Chem. A 111, 9830, (2007) Energy screening for the incremental scheme: Application to intermolecular interactions
  5. J. Friedrich, K. Walczak, M. Dolg, F. Piestert, T. Lauterbach,  A. Gansäuer, D. Worgull, J. Am. Chem. Soc. 130, 1788 (2008) Titanocene catalyzed 4-exo cyclizations: Mechanism, experiment, catalyst design
  6. J. Friedrich, M. Hanrath, M. Dolg, Chem. Phys. 346, 266 (2008) Using symmetry in the framework of the incremental scheme: Molecular applications
  7. J. Friedrich, M. Hanrath, M. Dolg, J. Phys. Chem. A 112, 8762 (2008) Evaluation of incremental correlation energies for open-shell systems: Application to the intermediates of the 4-exo cyclization, Arduengo carbenes and an anionic water cluster
  8. J. Friedrich, M. Dolg, J. Chem. Phys. 129, 244105 (2008) Implementation and performance of a domain-specific basis set incremental approach for correlation energies: Applications to hydrocarbons and a glycine oligomer
  9. J. Friedrich, K. Walczak, M. Dolg, Chem. Phys. 356, 47 (2009) Evaluation of core and core-valence correlation contributions using the incremental scheme
  10. J. Friedrich, M. Dolg, J. Chem. Theory Comput. 5, 287 (2009) Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters
  11. J. Friedrich, S. Coriani, T. Helgaker, M. Dolg, J. Chem. Phys. 131, 154102 (2009) Implementation of the Incremental Scheme for One-Electron First-Order Properties in Coupled-Cluster Theory
  12. K. Walczak, J. Friedrich, M. Dolg, Chem. Phys. 365, 38 (2009) On the incremental evaluation of BSSE-free interaction energies
  13. J. Friedrich, M. Hanrath, M. Dolg, Z. Phys. Chem. 224, 513 (2010) Fully Automated Implementation of the Incremental Scheme for Correlation Energies
  14. J. Friedrich, D. P. Tew, W. Klopper, M. Dolg, J. Chem. Phys. 132, 164114 (2010) Automated Incremental Scheme for Explicitly Correlated Methods
  15. J. Friedrich, J. Chem. Theory Comput. 6, 1834 (2010) Localized Orbitals for Incremental Evaluations of the Correlation Energy within the Domain-Specific Basis Set Approach
  16. K. Walczak, J. Friedrich, M. Dolg, Chem. Phys. 376, 36 (2010) Fully automated incremental evaluation of MP2 and CCSD(T) core and core valence correlation energies
  17. J. Friedrich, E. Perlt, M. Roatsch C. Spickermann, B. Kirchner, J. Chem. Theory Comput. 7, 843 (2011) Coupled cluster in condensed phase. Part I. Static quantum chemical calculations of hydrogen fluoride clusters.                        
  18. C. Spickermann, E. Perlt, M. Domaros, M. Roatsch, J. Friedrich, B. Kirchner J. Chem. Theory Comput. 7, 868 (2011) Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory  
  19. K. Walczak, J. Friedrich, M. Dolg, J. Chem. Phys. 135, 134118 (2011) On basis set superposition error corrected stabilization energies for large n-body clusters
  20. E. Perlt, J. Friedrich, M. Domaros, B. Kirchner, ChemPhysChem 12, 3474 (2011) Importance of structural motifs in liquid hydrogen fluoride.
  21. A. Gansäuer, K. Knebel, C. Kube, M. van Gastel, A. Cangönül, K. Daasbjerg, T. Hangele, M. Hülsen, M. Dolg, J. Friedrich, Chemistry - A European Journal,  18, 2691 (2012) Radical 4-exo Cyclizations via Template Catalysis
  22. A. Gansäuer, A. Cangönül, M. Behlendorf, C. Kube, J. M. Cuerva, J. Friedrich, M. van Gastel, Angew. Chem. 124, 3320 (2012) H2O-Aktivierung für den Wasserstoffatom-Transfer: korrekte Strukturen, revidierte Mechanismen/Angew. Chem. Int. Ed. 51, 3266 (2012) H2O-Activation for HAT: Correct Structures and Revised Mechanisms
  23. K. Banert, C. Berndt, M. Hagedorn, H. Liu, T. Anacker, J. Friedrich, G. Rauhut, Angew. Chem.  124, 4796 (2012) Experimentelle und theoretische Untersuchungen der Synthesen, spektroskopischen Daten und Reaktionen des Formylazids/Angew. Chem. Int. Ed. 51, 4718 (2012) Experimental and Theoretical Studies on the Syntheses, Spectroscopic Data, and Reactions of Formyl Azide
  24. J. Friedrich, J. Chem. Theory Comput. 8, 1597 (2012) The incremental scheme for intermolecular interactions - Benchmarking the accuracy and the efficiency
  25. A. Gansäuer, M. Klatte, G. M. Brändle and J. Friedrich,  Angew. Chem. (Akzeptiert) Catalytic HAT for Sustainable and Diastereoselective Radical Reduction