PREŠOVSKÁ UNIVERZITA V PREŠOVE
UNIVERZITNÁ KNIŽNICA
UNIVERZITNÁ KNIŽNICA
| ID záznamu: | 59222 |
|---|---|
| Kategória: | ADC |
| Autor: | Fizer Oksana (20%) |
| Autor: | Fizer Maksym (20%) |
| Autor: | Sidey Vasyl (20%) |
| Autor: | Studenyak Yaroslav I. (20%) |
| Autor: | Mariychuk Ruslan (20%) |
| Názov: | Benchmark of different charges for prediction of the partitioning coefficient through the hydrophilic/lipophilic index [print, elektronický dokument] |
| Zdroj: | Journal of Molecular Modeling [print, elektronický dokument] : Computational Chemistry : Life Science : Advanced Materials : New Methods |
| Lokácia: | Roč. 24, č. 6. - New York : Springer-VDI-Verlag, (2018), s. 1-12 |
| ISSN: | 1610-2940. - ISSN 0948-5023 |
| Ohlas: | [1] 2019. LIMA, Nathalia B.D., ROCHA, Gerd B., FREIRE, Ricardo O. et al. RM1 semiempirical model: Chemistry, pharmaceutical research, molecular biology and materials science. In Journal of the Brazilian Chemical Society : print, ISSN 0103-5053; 1678-4790. 2019, Roč. 30, č. 4, 683-716. |
| Ohlas: | [1] 2022. PUJAL, L., VAN ZYL, M., VOEHRINGER-MARTINEZ, E. et al. Constrained iterative Hirshfeld charges: A variational approach. In Journal of chemical physics, ISSN 0021-9606. 2022, roč. 156, č. 19, art. no. 194109. SCOPUS; WOS:000798560600001. |
| Ohlas: | [1] 2022. ZHU, Q., JIA, Q., LIU, Z. et al. Molecular partition coefficient from machine learning with polarization and entropy embedded atom-centered symmetry functions. In Physical chemistry chemical physics, ISSN 1463-9076. 2022, roč. 24, č. 38, s. 23082-23088. SCOPUS;WOS:000857472400001. |
| Ohlas: | [1] 2024. HÖLZER, CH., GORDIY, I., GRIMME, S. et al. Hybrid DFT geometries and properties for 17k lanthanoid complexes-the LnQM data set. In Journal of chemical information and modeling, ISSN 1549-9596. 2024, roč. 64, č. 3, s. 825-536. WOS:001161542400001. |
| Ohlas: | [1] 2024. KHEDDAM, N., DJAFRI, A., MEGROUSS, Y. et al. Synthesis, SC-XRD structure, spectroscopy, intermolecular interactions, DFT/TD-DFT investigation, and (static, dynamic) NLO properties of (2E,5Z)-3-(4-fluorophenyl)-2-(4-fluorophenylimino)-5-((E)-3(2-nitrophenyl) allyliden) thiazolidin-4-one. In Journal of molecular structure, ISSN 0022-2860. 2024, roč. 1298, č. 1, art no. 136967. WOS:001166780100001, SCOPUS. |
| Ohlas: | [1] 2023. ROY, D., PATEL, CH. Revisiting the use of quantum chemical calculations in LogPoctanol-water prediction. In Molecules [online], ISSN 1420-3049. 2023 [cit. 2024-05-15], roč. 28, č. 2, art no. 801. WOS:000927235300001;. Dostupný na internete <https://www.mdpi.com/1420-3049/28/2/801> |
| Oblasť výskumu: | 100 |
