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Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas-phase structures of organic molecules.
J Comput Chem. 2022 Aug 5;43(21):1434-1441. doi: 10.1002/jcc.26947. Epub 2022 Jun 9.
J Comput Chem. 2022.
PMID: 35678223
Benzoazacrown compound: a highly effective chelator for therapeutic bismuth radioisotopes.
Matazova EV, Egorova BV, Konopkina EA, Aleshin GY, Zubenko AD, Mitrofanov AA, Karpov KV, Fedorova OA, Fedorov YV, Kalmykov SN.
Matazova EV, et al. Among authors: karpov kv.
Medchemcomm. 2019 Jul 4;10(9):1641-1645. doi: 10.1039/c9md00251k. eCollection 2019 Sep 1.
Medchemcomm. 2019.
PMID: 31814957
Free PMC article.
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Size Doesn't Matter: Predicting Physico- or Biochemical Properties Based on Dozens of Molecules.
Karpov K, Mitrofanov A, Korolev V, Tkachenko V.
Karpov K, et al.
J Phys Chem Lett. 2021 Sep 30;12(38):9213-9219. doi: 10.1021/acs.jpclett.1c02477. Epub 2021 Sep 16.
J Phys Chem Lett. 2021.
PMID: 34529429
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Predictive Models for HOMO and LUMO Energies of N-Donor Heterocycles as Ligands for Lanthanides Separation.
Solov'ev VP, Ustynyuk YA, Zhokhova NI, Karpov KV.
Solov'ev VP, et al. Among authors: karpov kv.
Mol Inform. 2018 Nov;37(11):e1800025. doi: 10.1002/minf.201800025. Epub 2018 Jul 4.
Mol Inform. 2018.
PMID: 29971949
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