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Articles (85)

# Публикация
1 Khakimov D.V. , Pivina T.S.
Salts of ethylenediamine and diethylenetriamines: modeling of crystal structure and estimation of enthalpies of formation
Russian Chemical Bulletin. 2025. V.74. N2. P.354-360. DOI: 10.1007/s11172-025-4527-4 WOS Scopus OpenAlex
2 Khakimov D.V. , Fershtat L.L. , Pivina T.S.
Enthalpies of formation of some N -oxide bitetrazole salts
New Journal of Chemistry. 2025. V.49. N46. P.19973-19978. DOI: 10.1039/d5nj03580e WOS Scopus OpenAlex
3 Khakimov D.V. , Fershtat L.L. , Pivina T.S.
Theoretical study of the structure and energy performance of nitroformates and mono-, di-, tri- and tetranitromethanes
Energetic Materials Frontiers. 2025. V.6. N3. P.362-369. DOI: 10.1016/j.enmf.2025.02.005 Scopus OpenAlex
4 Svitanko I.V. , Pivina T.S.
Molecular modeling in synthesis: from statistical methods to quantum chemistry and practical applications
Russian Chemical Bulletin. 2024. V.73. N5. P.1093-1108. DOI: 10.1007/s11172-024-4226-6 WOS Scopus OpenAlex
5 Baraboshkin N.M. , Zelenov V.P. , Khakimov D.V. , Dzyabchenko A.V. , Pivina T.S.
Cocrystals of polynitrogen compounds as a basis for promising energetic materials: crystal structure prediction methods, their experimental verification, and evaluation of cocrystal properties
Russian Chemical Bulletin. 2024. V.73. N2. P.243-282. DOI: 10.1007/s11172-024-4137-6 WOS Scopus OpenAlex
6 Khakimov D.V. , Fershtat L.L. , Pivina T.S.
Enthalpies of Formation of Bistetrazole Dioxides in the Question: Computer Simulation for the Answer
Journal of Chemical & Engineering Data. 2024. V.69. N4. P.1557-1563. DOI: 10.1021/acs.jced.4c00026 WOS Scopus OpenAlex
7 Khakimov D.V. , Pivina T.S.
New potential HEDMs with a pyridazine core: Structural modeling and assessment of thermochemical properties
FirePhysChem. 2024. V.4. N1. P.42-47. DOI: 10.1016/j.fpc.2023.06.002 OpenAlex
8 Hunnisett L.M. , Nyman J. , Francia N. , Abraham N.S. , Adjiman C.S. , Aitipamula S. , Alkhidir T. , Almehairbi M. , Anelli A. , Anstine D.M. , Anthony J.E. , Arnold J.E. , Bahrami F. , Bellucci M.A. , Bhardwaj R.M. , Bier I. , Bis J.A. , Boese D.A. , Bowskill D.H. , Bramley J. , Brandenburg J.G. , Braun D.E. , Butler P.W.V. , Cadden J. , Carino S. , Chan E.J. , Chang C. , Cheng B. , Clarke S.M. , Coles S.J. , Cooper R.I. , Couch R. , Cuadrado R. , Darden T. , Day G.M. , Dietrich H. , Ding Y. , DiPasquale A. , Dhokale B. , Eijck B.P.v. , Elsegood M.R.J. , Firaha D. , Fu W. , Fukuzawa K. , Glover J. , Goto H. , Greenwell C. , Guo R. , Harter J. , Helfferich J. , Hofmann D.W.M. , Hoja J. , Hone J. , Hong R. , Hutchison G. , Ikabata Y. , Isayev O. , Ishaque O. , Jain V. , Jin Y. , Jing A. , Johnson E.R. , Jones I. , Jose J.K.V. , Kabova E.A. , Keates A. , Kelly P.F. , Khakimov D. , Konstantinopoulos S. , Kuleshova L.N. , Li H. , Lin X. , List A. , Liu C. , Liu Y.M. , Liu Z. , Liu Z.P. , Lubach J.W. , Marom N. , Maryewski A.A. , Matsui H. , Mattei A. , Mayo A.R. , Melkumov J.W. , Mohamed S. , Momenzadeh Abardeh Z. , Muddana H.S. , Nakayama N. , Nayal K.S. , Neumann M.A. , Nikhar R. , Obata S. , O'Connor D. , Oganov A.R. , Okuwaki K. , Otero-de-la-Roza A. , Pantelides C.C. , Parkin S. , Pickard C.J. , Pivina T. , Pilia L.
The seventh blind test of crystal structure prediction: structure generation methods
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2024. V.80. N6. P.517-547. DOI: 10.1107/s2052520624007492 WOS Scopus OpenAlex
9 Khakimov D.V. , Pivina T.S.
Towards improving the characteristics of high-energy pyrazines and their N-oxides
Journal of Molecular Modeling. 2024. V.30. N11. 392 . DOI: 10.1007/s00894-024-06186-7 WOS Scopus OpenAlex
10 Khakimov D.V. , Svitanko I.V. , Pivina T.S.
Computational insight into the crystal structures of cubane and azacubanes
Journal of Molecular Modeling. 2024. V.30. N4. 93 . DOI: 10.1007/s00894-024-05891-7 WOS Scopus OpenAlex
11 Khakimov D.V. , Degtyarev S.A. , Pivina T.S.
Nitro- and tetrazolopyrazines: modeling of the crystal structure and assessment of properties
Russian Chemical Bulletin. 2023. V.72. N4. P.847-852. DOI: 10.1007/s11172-023-3848-3 WOS Scopus OpenAlex
12 Khakimov D.V. , Pivina T.S.
Is everything correct? The formation enthalpy estimation and data revision of nitrate and perchlorate salts
Journal of Molecular Modeling. 2023. V.29. N3. 75 . DOI: 10.1007/s00894-023-05477-9 WOS Scopus OpenAlex
13 Khakimov D. , Pivina T.
Thermochemistry and crystal structure predictions of energetic derivatives of formamidine salts
New Journal of Chemistry. 2023. V.47. N7. P.3535-3540. DOI: 10.1039/d2nj06270d WOS Scopus OpenAlex
14 Khakimov D. , Fershtat L.L. , Pivina T.
Substituted tetrazoles with N-oxide moiety: critical assessment of thermochemical properties
Physical Chemistry Chemical Physics. 2023. V.25. N46. P.32071-32077. DOI: 10.1039/d3cp05144g WOS Scopus OpenAlex
15 Baraboshkin N.M. , Khakimov D.V. , Pivina T.S.
Crystal structure simulation and estimation of the cocrystallization energy for [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide with nitrobenzenes
Russian Chemical Bulletin. 2022. V.71. N1. P.38-43. DOI: 10.1007/s11172-022-3373-x WOS Scopus OpenAlex
16 Khakimov D.V. , Pivina T.S.
New Method for Predicting the Enthalpy of Salt Formation
Journal of Physical Chemistry A. 2022. V.126. N31. P.5207-5214. DOI: 10.1021/acs.jpca.2c01114 WOS Scopus OpenAlex
17 Khakimov D.V. , Zelenov V.P. , Pivina T.S.
Di‐ and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics
Journal of Computational Chemistry. 2022. V.43. N11. P.778-784. DOI: 10.1002/jcc.26833 WOS Scopus OpenAlex
18 Baraboshkin N.M. , Zelenov V.P. , Minyaev M.E. , Pivina T.S.
Quest: structure and properties of BTF–nitrobenzene cocrystals with different ratios of components
CrystEngComm. 2022. V.24. N2. P.235-250. DOI: 10.1039/d1ce00977j WOS Scopus OpenAlex
19 Khakimov D.V. , Nesterov I.D. , Pivina T.S.
Structure and complexation energy of benzotrifuroxan–benzene molecular complex
Mendeleev Communications. 2021. V.31. N2. P.197-200. DOI: 10.1016/j.mencom.2021.03.017 WOS Scopus OpenAlex
20 Nesterov I.D. , Belen’kii L.I. , Pivina T.S.
Quantum chemical simulation for the mechanism of benzene bromination
Russian Chemical Bulletin. 2021. V.70. N6. P.1080-1083. DOI: 10.1007/s11172-021-3187-2 WOS Scopus OpenAlex

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