Theoretische Chemie

Publikationen

2013

  1. T. Anacker, J. Friedrich
    Mol. Phys., just accepted
    Highly Accurate Incremental CCSD(T) Calculations on Aqua- and Amine-Complexes
     
  2. J. Friedrich, K. Walczak
    J. Chem. Theory Comput. 2013, 9, 408-417
    Incremental CCSD(T)(F12)|MP2-F12 - A method to obtain highly accurate CCSD(T) energies for large molecules

    2012

  3. A. Gansäuer, M. Klatte, G. M. Brändle and J. Friedrich
    Angew. Chem. 2012, 124, 9021-9024; Angew. Chem. Int. Ed. 2012, 51, 8891-8894
    Nachhaltige stereoselektive Radikalreduktion durch katalytischen H-Atom-Transfer (HAT)
     
  4. J. Friedrich
    J. Chem. Theory Comput. 2012, 8, 1597-1607
    Incremental Scheme for Intermolecular Interactions: Benchmarking the Accuracy and the Efficiency
     
  5. K. Banert, C. Berndt, M. Hagedorn, H. Liu, T. Anacker, J. Friedrich, G. Rauhut
    Angew. Chem. 2012, 124, 4796-4800; Angew. Chem. Int. Ed. 2012, 51, 4718-4721
    Experimentelle und theoretische Untersuchungen der Synthesen, spektroskopischen Daten und Reaktionen des Formylazids
     
  6. A. Gansäuer, A. Cangönül, M. Behlendorf, C. Kube, J. M. Cuerva, J. Friedrich, M. van Gastel
    Angew. Chem. 2012, 124, 3320-3324; Angew. Chem. Int. Ed. 2012, 51, 3266-3270
    H2O-Aktivierung für den Wasserstoffatom-Transfer: korrekte Strukturen, revidierte Mechanismen
     
  7. A. Gansäuer, K. Knebel, C. Kube, M. van Gastel, A. Cangönül, K. Daasbjerg, T. Hangele, M. Hülsen, M. Dolg, J. Friedrich
    Chem. Eur. J. 2012, 18, 2591-2599
    Radical 4-exo Cyclizations via Template Catalysis

    2011

  8. E. Perlt, J. Friedrich, M. Domaros, B. Kirchner
    Chem. Phys. Chem. 2011, 12, 3474-3482
    Importance of structural motifs in liquid hydrogen fluoride
     
  9. K. Walczak, J. Friedrich, M. Dolg
    J. Chem. Phys. 2011, 135, 134118
    On basis set superposition error corrected stabilization energies for large n-body clusters
     
  10. C. Spickermann, E. Perlt, M. Domaros, M. Roatsch, J. Friedrich, B. Kirchner
    J. Chem. Theory Comput. 2011, 7, 868-875
    Coupled Cluster in Condensed Phase. Part II: Liquid Hydrogen Fluoride from Quantum Cluster Equilibrium Theory
     
  11. J. Friedrich, E. Perlt, M. Roatsch C. Spickermann, B. Kirchner
    J. Chem. Theory Comput. 2011, 7, 843-851
    Coupled cluster in condensed phase. Part I. Static quantum chemical calculations of hydrogen fluoride clusters.

    2010

  12. K. Walczak, J. Friedrich, M. Dolg
    Chem. Phys. 2010, 376, 36-45
    Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies
     
  13. J. Friedrich
    J. Chem. Theory Comput. 2010, 6, 1834-1842
    Localized Orbitals for Incremental Evaluations of the Correlation Energy within the Domain-Specific Basis Set Approach
     
  14. J. Friedrich, D. P. Tew, W. Klopper, M. Dolg
    J. Chem. Phys. 2010, 132, 164114
    Automated Incremental Scheme for Explicitly Correlated Methods
     
  15. J. Friedrich, M. Hanrath, M. Dolg
    Z. Phys. Chem. 2010, 224, 513-525
    Fully Automated Implementation of the Incremental Scheme for Correlation Energies

    2009

  16. K. Walczak, J. Friedrich, M. Dolg
    Chem. Phys. 2009, 365, 38-45
    On the incremental evaluation of BSSE-free interaction energies
     
  17. J. Friedrich, S. Coriani, T. Helgaker, M. Dolg
    J. Chem. Phys. 2009, 131, 154102
    Implementation of the Incremental Scheme for One-Electron First-Order Properties in Coupled-Cluster Theory
     
  18. J. Friedrich, M. Dolg
    J. Chem. Theory Comput. 2009, 5, 287-294
    Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters
     
  19. J. Friedrich, K. Walczak, M. Dolg
    Chem. Phys. 2009, 356, 47-53
    Evaluation of core and core-valence correlation contributions using the incremental scheme

    2008

  20. J. Friedrich, M. Dolg
    J. Chem. Phys. 2008, 129, 244105
    Implementation and performance of a domain-specific basis set incremental approach for correlation energies: Applications to hydrocarbons and a glycine oligomer
     
  21. J. Friedrich, M. Hanrath, M. Dolg
    J. Phys. Chem. A 2008, 112, 8762-8766
    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
     
  22. J. Friedrich, M. Hanrath, M. Dolg
    Chem. Phys. 2008, 346, 266-274
    Using symmetry in the framework of the incremental scheme: Molecular applications
     
  23. J. Friedrich, K. Walczak, M. Dolg, F. Piestert, T. Lauterbach, A. Gansäuer, D. Worgull
    J. Am. Chem. Soc. 2008, 130, 1788-1796
    Titanocene catalyzed 4-exo cyclizations: Mechanism, experiment, catalyst design

    2007

  24. J. Friedrich, M. Hanrath, M. Dolg
    J. Phys. Chem. A 2007, 111, 9830-9837
    Energy screening for the incremental scheme: Application to intermolecular interactions
     
  25. J. Friedrich, M. Hanrath, M. Dolg
    Chem. Phys. 2007, 338, 33-43
    Error analysis of incremental electron correlation calculations and applications to clusters and potential energy surfaces
     
  26. J. Friedrich, M. Hanrath, M. Dolg
    J. Chem. Phys. 2007, 126, 154110
    Fully automated implementation of the incremental scheme: Application to CCSD energies for hydrocarbons and transition metal compounds

    2005

  27. J. Friedrich, M. Dolg, A. Gansäuer, T. Lauterbach, D. Geich-Gimbel
    J. Am. Chem. Soc. 2005, 127, 7071-7077
    A combined theoretical and experimental study of efficient and fast titanocene-catalyzed 3-exo cyclizations