| Parameterization of the DFTB3 method for Br, Ca, Cl, F, I, K, and Na in organic and biological systems M Kubillus, T Kubar, M Gaus, J Rezac, M Elstner Journal of chemical theory and computation 11 (1), 332-342, 2015 | 255 | 2015 |
| Parametrization and benchmark of long-range corrected DFTB2 for organic molecules VQ Vuong, J Akkarapattiakal Kuriappan, M Kubillus, JJ Kranz, T Mast, ... Journal of Chemical Theory and Computation 14 (1), 115-125, 2018 | 73 | 2018 |
| Generalized density-functional tight-binding repulsive potentials from unsupervised machine learning JJ Kranz, M Kubillus, R Ramakrishnan, OA von Lilienfeld, M Elstner Journal of chemical theory and computation 14 (5), 2341-2352, 2018 | 67 | 2018 |
| Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins V Ngo, MC da Silva, M Kubillus, H Li, B Roux, M Elstner, Q Cui, ... Journal of Chemical Theory and Computation 11 (10), 4992-5001, 2015 | 55 | 2015 |
| Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method HC Watanabe, M Kubillus, T Kubař, R Stach, B Mizaikoff, H Ishikita Physical Chemistry Chemical Physics 19 (27), 17985-17997, 2017 | 15 | 2017 |
| Parametrization and benchmark of the range separated LC-DFTB2 method for organic molecules VQ Vuong, J Kuriappan, M Kubillus, J Kranz, T Mast, T Niehaus, S Irle, ... Abstracts of Papers of the American Chemical Society 255, 2018 | | 2018 |
Jan ŘezáčResearcher at Institute of Organic Chemistry and Biochemistry AS CR確認したメール アドレス: uochb.cas.cz
