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Kruse, Holger
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ResearcherID: D-3615-2009
URL: http://www.researcherid.com/rid/D-3615-2009
Subject: Biophysics; Chemistry; Computer Science
Keywords: quantum chemistry; theoretical and computational chemistry; chiroptical properties; density functional theory; supramolecular chemistry; computational chemistry ; molecular properties; thermochemistry ; ab initio electronic structure; structural biology
ORCID: http://orcid.org/0000-0002-0560-1513
My Institutions (more details)
Primary Institution:
Sub-org/Dept: Structure and Dynamic of Nucleic Acids
Role:
My URLs: http://www.ibp.cz/en/departments/structure-and-dynamics-of-nucleic-acids/staff/
www.hkruse.com
 
 

This list contains papers that I have authored.

publication(s)  
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1.  Title: The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited
 Author(s): Grimme, S.; Kruse, H.; Goerigk, L.; et al.
 Source: Angewandte Chemie-International Edition Volume: 49 Issue: 8 Pages: 1402-1405 Published: 2010
 Times Cited: 218
 DOI: 10.1002/anie.200905484
added
15-Mar-10
2.  Title: Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions
 Author(s): Goerigk, Lars; Kruse, Holger; Grimme, Stefan
 Source: Chemphyschem Volume: 12 Issue: 17 Pages: 3421-3433 Published: 2011
 Times Cited: 151
 DOI: 10.1002/cphc.201100826
added
28-Jan-12
3.  Title: A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
 Author(s): Kruse, Holger; Grimme, Stefan
 Source: Journal of Chemical Physics Volume: 136 Issue: 15 Published: APR 21 2012
 Times Cited: 136
 DOI: 10.1063/1.3700154
added
14-Dec-12
4.  Title: Identification of Thiazolidinones Spiro-Fused to Indolin-2-ones as Potent and Selective Inhibitors of the Mycobacterium tuberculosis Protein Tyrosine Phosphatase B
 Author(s): Vintonyak, VV; Warburg, K; Kruse, H; et al.
 Source: Angewandte Chemie-International Edition Volume: 49 Issue: 34 Pages: 5902-5905 Published: 2010
 Times Cited: 131
 DOI: 10.1002/anie.201002138
added
11-Sep-10
5.  Title: Why the Standard B3LYP/6-31G*Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
 Author(s): Kruse, Holger; Goerigk, Lars; Grimme, Stefan
 Source: Journal of Organic Chemistry Volume: 77 Issue: 23 Pages: 10824-10834 Published: DEC 7 2012
 Times Cited: 98
 DOI: 10.1021/jo302156p
added
08-Jan-13
6.  Title: Investigating inclusion complexes using quantum chemical methods
 Author(s): Waller, Mark P.; Kruse, Holger; Mueck-Lichtenfeld, Christian; et al.
 Source: Chemical Society Reviews Volume: 41 Issue: 8 Pages: 3119-3128 Published: 2012
 Times Cited: 41
 DOI: 10.1039/c2cs15244d
added
19-Apr-12
7.  Title: Accurate Quantum Chemical Description of Non-Covalent Interactions in Hydrogen Filled Endohedral Fullerene Complexes
 Author(s): KRUSE, H; GRIMME, S
 Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 113 Issue: 39 Pages: 17006-17010 Published: OCT 1 2009
 Times Cited: 36
 DOI: 10.1021/jp904542k
added
07-Dec-09
8.  Title: Ion Binding to Quadruplex DNA Stems. Comparison of MM and QM Descriptions Reveals Sizable Polarization Effects Not Included in Contemporary Simulations
 Author(s): Gkionis, Konstantinos; Kruse, Holger; Platts, James A.; et al.
 Source: Journal of Chemical Theory and Computation Volume: 10 Issue: 3 Pages: 1326-1340 Published: MAR 2014
 Times Cited: 33
 DOI: 10.1021/ct4009969
added
07-May-14
9.  Title: Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit
 Author(s): Kruse, Holger; Mladek, Arnost; Gkionis, Konstantinos; et al.
 Source: Journal of Chemical Theory and Computation Volume: 11 Issue: 10 Pages: 4972-4991 Published: OCT 2015
 Times Cited: 22
 DOI: 10.1021/acs.jctc.5b00515
added
10-Nov-15
10.  Title: 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
 Author(s): Kruse, Holger; Havrila, Marek; Sponer, Jiri
 Source: Journal of Chemical Theory and Computation Volume: 10 Issue: 6 Pages: 2615-2629 Published: JUN 2014
 Times Cited: 18
 DOI: 10.1021/ct500183w
added
07-Jul-14
publication(s)  
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