| 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 | 1041 | 2019 |
| 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 | 823 | 2020 |
| 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 | 804 | 2012 |
| 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 | 538 | 2012 |
| 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 | 521* | 2010 |
| 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 | 344 | 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 | 330 | 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 | 110 | 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 | 98 | 2014 |
| Investigating inclusion complexes using quantum chemical methods MP Waller, H Kruse, C Mueck-Lichtenfeld, S Grimme Chemical Society Reviews 41 (8), 3119-3128, 2012 | 68 | 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 | 66 | 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 | 62 | 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 | 45 | 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 | 41 | 2018 |
| Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ... The Journal of chemical physics 155 (20), 2021 | 40 | 2021 |
| 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 | 40 | 2018 |
| 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 | 39 | 2020 |
| QM/MM calculations on protein–RNA complexes: Understanding limitations of classical MD simulations and search for reliable cost-effective QM methods P Pokorna, H Kruse, M Krepl, J Sponer Journal of chemical theory and computation 14 (10), 5419-5433, 2018 | 39 | 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 | 35 | 2012 |
| 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 | 33 | 2021 |