| The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole M Kolář, J Hostaš, P Hobza Physical Chemistry Chemical Physics 16 (21), 9987-9996, 2014 | 173 | 2014 |
| On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions J Hostaš, J Řezáč, P Hobza Chemical Physics Letters 568, 161-166, 2013 | 167 | 2013 |
| Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: a tutorial review S Ahmadi, L Barrios Herrera, M Chehelamirani, J Hostaš, S Jalife, ... International Journal of Quantum Chemistry 118 (9), e25558, 2018 | 151 | 2018 |
| Unraveling the Structure–Affinity Relationship between Cucurbit[n]urils (n = 7, 8) and Cationic Diamondoids D Sigwalt, M Sekutor, L Cao, PY Zavalij, J Hostas, H Ajani, P Hobza, ... Journal of the American Chemical Society 139 (8), 3249-3258, 2017 | 103 | 2017 |
| Accurate DFT-D3 calculations in a small basis set J Hostas, J Rezac Journal of Chemical Theory and Computation 13 (8), 3575-3585, 2017 | 90 | 2017 |
| Selective binding of choline by a phosphate-coordination-based triple helicate featuring an aromatic box C Jia, W Zuo, D Yang, Y Chen, L Cao, R Custelcean, J Hostaš, P Hobza, ... Nature Communications 8 (1), 938, 2017 | 51 | 2017 |
| A Nexus between Theory and Experiment: Non‐Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions J Hostaš, D Sigwalt, M Šekutor, H Ajani, M Dubeckı, J Řezáč, PY Zavalij, ... Chemistry–A European Journal 22 (48), 17226-17238, 2016 | 36 | 2016 |
| Representative Amino Acid Side-Chain Interactions in Protein–DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical … J Hostas, D Jakubec, RA Laskowski, R Gnanasekaran, J Rezac, ... Journal of chemical theory and computation 11 (9), 4086-4092, 2015 | 26 | 2015 |
| Influence of hydrophobic residues on the binding of CB [7] toward diammonium ions of common ammonium⋯ ammonium distance L Cao, Đ Škalamera, PY Zavalij, J Hostaš, P Hobza, R Glaser, L Isaacs Organic & biomolecular chemistry 13 (22), 6249-6254, 2015 | 24 | 2015 |
| A new active learning approach for global optimization of atomic clusters MP Lourenco, BRL Galvao, L Barrios Herrera, J Hostaš, A Tchagang, ... Theoretical Chemistry Accounts 140 (6), 62, 2021 | 18 | 2021 |
| GAMaterial—A genetic‐algorithm software for material design and discovery MP Lourenço, J Hostaš, LB Herrera, P Calaminici, AM Köster, ... Journal of Computational Chemistry 44 (7), 814-823, 2023 | 15 | 2023 |
| Large-Scale Quantitative Assessment of Binding Preferences in Protein–Nucleic Acid Complexes D Jakubec, J Hostas, RA Laskowski, P Hobza, J Vondrasek Journal of Chemical Theory and Computation 11 (4), 1939-1948, 2015 | 15 | 2015 |
| Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters MP Lourenço, LB Herrera, J Hostaš, P Calaminici, AM Köster, ... Theoretical Chemistry Accounts 140, 1-10, 2021 | 12 | 2021 |
| Experimental and theoretical study for the assessment of the conformational stability of polymethylene-bridged heteroaromatic dimers: a case of unprecedented folding SK Rai, P Singh, R Kumar, AK Tewari, J Hostaš, R Gnanasekaran, ... Crystal Growth & Design 16 (3), 1176-1180, 2016 | 11 | 2016 |
| Automatic structural elucidation of vacancies in materials by active learning MP Lourenço, LB Herrera, J Hostaš, P Calaminici, AM Köster, ... Physical Chemistry Chemical Physics 24 (41), 25227-25239, 2022 | 10 | 2022 |
| A new active learning approach for adsorbate–substrate structural elucidation in silico MP Lourenço, LB Herrera, J Hostaš, P Calaminici, AM Köster, ... Journal of Molecular Modeling 28 (6), 178, 2022 | 8 | 2022 |
| modeling of enzymes: QM-cluster, QM/MM, and QM/MM/MD: A tutorial review S Ahmadi, LB Herrera, M Chehelamirani, J Hostaš, S Jalife Int. J. Quant. Chem. 118, e25558, 2018 | 6 | 2018 |
| Correction: The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole M Kolář, J Hostaš, P Hobza Physical Chemistry Chemical Physics 17 (35), 23279-23280, 2015 | 6 | 2015 |
| QMLMaterial─ A Quantum Machine Learning Software for Material Design and Discovery MP Lourenço, LB Herrera, J Hostaš, P Calaminici, AM Köster, ... Journal of Chemical Theory and Computation 19 (17), 5999-6010, 2023 | 5 | 2023 |
| Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles J Hostaš, A Tchagang, MP Lourenço, AM Köster, DR Salahub Theoretical Chemistry Accounts 140, 1-11, 2021 | 4 | 2021 |
Dennis R. SalahubProfessor Emeritus of Chemistry, University of CalgaryVerified email at ucalgary.ca
