Dr. Holger Kruse
Dr. Holger Kruse
Senior Scientist, Pending AI
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Cited by
Cited by
Exploring nature and predicting strength of hydrogen bonds: a correlation analysis between atoms‐in‐molecules descriptors, binding energies, and energy components of symmetry …
S Emamian, T Lu, H Kruse, H Emamian
Journal of computational chemistry 40 (32), 2868-2881, 2019
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
The Journal of chemical physics 136 (15), 2012
PSI4 1.4: Open-source software for high-throughput quantum chemistry
DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ...
The Journal of chemical physics 152 (18), 2020
The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited
S Grimme, H Kruse, L Goerigk, G Erker
Angewandte Chemie International Edition 49 (8), 1402-1405, 2010
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
The Journal of organic chemistry 77 (23), 10824-10834, 2012
Benchmarking density functional methods against the S66 and S66x8 datasets for non‐covalent interactions
L Goerigk, H Kruse, S Grimme
ChemPhysChem 12 (17), 3421-3433, 2011
Identification of Thiazolidinones Spiro‐Fused to Indolin‐2‐ones as Potent and Selective Inhibitors of the Mycobacterium tuberculosis Protein Tyrosine Phosphatase …
VV Vintonyak, K Warburg, H Kruse, S Grimme, K Hübel, D Rauh, ...
Angewandte Chemie 34 (122), 6038-6041, 2010
Quantum chemical benchmark study on 46 RNA backbone families using a dinucleotide unit
H Kruse, A Mladek, K Gkionis, A Hansen, S Grimme, J Sponer
Journal of Chemical Theory and Computation 11 (10), 4972-4991, 2015
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, JA Platts, A Mladek, J Koca, J Sponer
Journal of chemical theory and computation 10 (3), 1326-1340, 2014
Investigating inclusion complexes using quantum chemical methods
MP Waller, H Kruse, C Mück-Lichtenfeld, S Grimme
Chemical Society Reviews 41 (8), 3119-3128, 2012
Investigations of stacked DNA base-pair steps: highly accurate stacking interaction energies, energy decomposition, and many-body stacking effects
H Kruse, P Banas, J Šponer
Journal of chemical theory and computation 15 (1), 95-115, 2018
Accurate quantum chemical description of non-covalent interactions in hydrogen filled endohedral fullerene complexes
H Kruse, S Grimme
The Journal of Physical Chemistry C 113 (39), 17006-17010, 2009
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
Journal of Chemical Theory and Computation 10 (6), 2615-2629, 2014
Sequential electron transfer governs the UV-induced self-repair of DNA photolesions
R Szabla, H Kruse, P Stadlbauer, J Šponer, AL Sobolewski
Chemical Science 9 (12), 3131-3140, 2018
QM/MM calculations on protein–RNA complexes: Understanding limitations of classical MD simulations and search for reliable cost-effective QM methods
P Pokorná, H Kruse, M Krepl, J Sponer
Journal of chemical theory and computation 14 (10), 5419-5433, 2018
Theoretical electronic circular dichroism spectroscopy of large organic and supramolecular systems
L Goerigk, H Kruse, S Grimme
Comprehensive chiroptical spectroscopy 1, 643-673, 2012
UUCG RNA tetraloop as a formidable force-field challenge for MD simulations
K Mráziková, V Mlýnský, P Kührová, P Pokorná, H Kruse, M Krepl, ...
Journal of chemical theory and computation 16 (12), 7601-7617, 2020
An intricate balance of hydrogen bonding, ion atmosphere and dynamics facilitates a seamless uracil to cytosine substitution in the U-turn of the neomycin-sensing riboswitch
M Krepl, J Vögele, H Kruse, E Duchardt-Ferner, J Wöhnert, J Sponer
Nucleic acids research 46 (13), 6528-6543, 2018
2, 6-diaminopurine promotes repair of DNA lesions under prebiotic conditions
R Szabla, M Zdrowowicz, P Spisz, NJ Green, P Stadlbauer, H Kruse, ...
Nature Communications 12 (1), 3018, 2021
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, ...
The Journal of Organic Chemistry 76 (9), 3306-3319, 2011
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