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  1. 2026

  2. Relativistic Strengthening of Hydrogen Bonds in Bihalide Anions: A Four-Component CCSD(T) Study

    Шитов, Д. А., Капланский, М. В. & Тупикина, Е. Ю., 11 Jun 2026, In: Journal of Chemical Physics. 164, 22, 224123 .

    Research output: Contribution to journal › Article › peer-review

  3. 2025

  4. Программа парсинга выходных файлов молекулярнодинамического пакета CP2K

    Капланский, М. В., 26 Dec 2025, Priority date 15 Dec 2025, Priority No. 2025696646

    Research output: Patenting and IP registration › Certificate of registration

  5. Программа парсинга выходных файлов квантовохимического пакета Gaussian16

    Капланский, М. В., 24 Dec 2025, Patent No. 2025697444, Priority date 15 Dec 2025, Priority No. 2025696710

    Research output: Patenting and IP registration › Certificate of registration

  6. Программа автоматического поиска и оценки прочности водородных связей в структурах молекул и молекулярных комплексов на основе координат атомов

    Капланский, М. В., 19 Dec 2025, Patent No. 2025696791, Priority date 5 Dec 2025, Priority No. 2025695529

    Research output: Patenting and IP registration › Certificate of registration

  7. Программа автоматического анализа данных метадинамических симуляций

    Капланский, М. В., 3 Dec 2025, Patent No. 2025698170, Priority date 18 Dec 2025, Priority No. 2025697153

    Research output: Patenting and IP registration › Certificate of registration

  8. Spectral–Structural Correlations in NHN, OHO, and NHO Hydrogen Bonds: Accounting for Quantum Delocalization of the Bridging Proton via One-Dimensional Schrödinger Equation Solutions

    Капланский, М. В. & Тупикина, Е. Ю., 26 Nov 2025, In: Journal of Computational Chemistry. 46, 31, e70282.

    Research output: Contribution to journal › Article › peer-review

  9. Deconstructing ¹H NMR Chemical Shifts in Strong Hydrogen Bonds: A Computational Investigation of Solvation, Dynamics, and Nuclear Delocalization Effects

    Капланский, М. В., Шитов, Д. А., Толстой, П. М. & Тупикина, Е. Ю., 26 May 2025, In: Journal of Chemical Information and Modeling. 65, 10, p. 5019–5034 16 p., 10.

    Research output: Contribution to journal › Article › peer-review

  10. 2024

  11. Influence of the Fe(II) Spin State on Iron-Ligand Bonds in Heme Model Iron-Porphyrin Complexes with 4, 5 and 6 Ligands

    Шитов, Д. А., Капланский, М. В. & Тупикина, Е. Ю., 30 Sep 2024, (E-pub ahead of print) In: ChemPlusChem. e202400550.

    Research output: Contribution to journal › Article › peer-review

  12. DYNAMIC OF NON-COVALENT INTERACTIONS DURING THE P–O BOND CLEAVAGE BY RIBONUCLEASE A

    Круглов, М. Л., Капланский, М. В. & Тупикина, Е. Ю., 6 Sep 2024, BOOK OF ABSTRACTS XIII International Conference on Chemistry for Young Scientists “MENDELEEV 2024”.

    Research output: Chapter in Book/Report/Conference proceeding › Conference abstracts › Research

  13. INFLUENCE OF IRON SPIN STATE AND LIGAND NUMBER ON ELECTRONIC STRUCTURE OF MODEL HEMOPROTEINS

    Шитов, Д. А., Капланский, М. В. & Тупикина, Е. Ю., 6 Sep 2024, BOOK OF ABSTRACTS XIII International Conference on Chemistry for Young Scientists “MENDELEEV 2024”.

    Research output: Chapter in Book/Report/Conference proceeding › Conference abstracts › Research

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