publications

You are welcome to have a  look over at ResearcherID as well.

chemistry & biochemistry

  • “Derivation of Reliable Geometries in QM Calculations of DNA Structures: Explicit Solvent QM/MM and Restrained Implicit Solvent QM Optimizations of G-Quadruplexes” JCTC 2016, 12, 2000-2016
  • “Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit”
    H. Kruse, A. Mladek, K. Gkionis, A. Hansen, S. Grimme, J Šponer JCTC 2015, 11, 4972-4991 link
  • “QM Computations on Complete Nucleic Acids Building Blocks: Analysis of the Sarcin–Ricin RNA Motif Using DFT-D3, HF-3c, PM6-D3H, and MM Approaches”
    H. Kruse, M. Havrila, J. Šponer JCTC 2014, 10 , 2615-2629 link
  • “Ion Binding to quadruplex DNA stems. Comparison of MM and QM descriptions reveals sizable polarization effects not included in contemporary simulations”
    K. Gkionis, H. Kruse, J.A. Platts, A. Mladek, J. Koca, J. Šponer JCTC 2014, 10, 1326-1340 link
  • “Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problem”
    H. Kruse, L. Goerigk, S. Grimme JOC 2012, 77, 10824-10834 link
  • “Investigating inclusion complexes using quantum chemical methods”
    M.P. Waller, H. Kruse, C. Mück-Lichtenfeld, S. Grimme Chemical Society Reviews 2012, 41, 3119-3128 link
  • “Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non‐Covalent Interactions”
    L. Goerigk, H. Kruse, S. Grimme ChemPhysChem 2011, 12, 3421-3433 link
  • “The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited”
    S. Grimme, H. Kruse, L. Goerigk, G. Erker Angewandte Chemie International Edition 2010, 49, 1402-1405 link
  • “Enantioselective helical folding inside a self-assembled, cylindrical capsule”
    C. Siering, J. Toräng, H. Kruse, S. Grimme, S.R. Waldvogel Chemical Communications 2010, 46, 1625-1627 (selected as hot paper) link
  • Accurate quantum chemical description of non-covalent interactions in hydrogen filled endohedral fullerene complexes
    H. Kruse, S. Grimme 2009, JPC C 113, 17006-17010 link

method development

  • “A geometrical correction for the inter-and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems”
    H. Kruse, S. Grimme JCP, 2012, 13 , 154101 (selected for cover), link
  • “Towards biochemically relevant QM computations on nucleic acids: controlled electronic structure geometry optimization of nucleic acid structural motifs using penalty restraint functions”
    H. Kruse, J. Šponer PCCP 2015, 17 , 1399-1410 link

spectroscopy

  • “Ring-expanded bicyclic β-lactams: a structure− chiroptical properties relationship investigation by experiment and calculations”
    M. Woznica, A. Butkiewicz, A. Grzywacz, P. Kowalska, M. Masnyk, K. Michalak, R. Luboradzki, F, S. Grimme, H. Kruse, J. Frelek JOC 2011, 76, 3306-3319 link
  • “Identification of Thiazolidinones Spiro‐Fused to Indolin‐2‐ones as Potent and Selective Inhibitors of the Mycobacterium tuberculosis Protein Tyrosine Phosphatase B”
    V.V. Vintonyak, K. Warburg, H Kruse, S. Grimme, K. Hübel, D. Rauh, H. Waldmann Angewandte Chemie International Edition 2010, 49, 5902-5905  link

book chapters

  • “Theoretical electronic circular dichroism spectroscopy of large organic and supramolecular systems”
    L. Goerigk, H. Kruse, S. Grimme in Comprehensive Chiroptical Spectroscopy: Instrumentation, Methodologies, and Theoretical Simulations, Volume 1 (eds N. Berova, P. L. Polavarapu, K. Nakanishi and R. W. Woody), John Wiley & Sons, Inc., Hoboken, NJ, USA.  link

Holger Kruse