Tsirelson V. G., Stash A. I., Tokatly I. V. Quantum pressure focusing in solids: a reconstruction from experimental electron density // Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. — 2019. — Vol. 75, no. 2. — P. 201–209. Here an approach is presented for reconstructing the distribution of electronic internal quantum pressure in the electronic continuum of solids from the experimental electron density. Using the formalism of the density functional theory, the spatial inner-crystal map of the quantum pressure is obtained. The results are visualized via the indicator of quantum pressure focusing (IQPF) which reveals the regions where the pressure is concentrated or depleted due to quantum effects. IQPF contains all quantum electron-shell structure-forming contributions resulting from kinetic, exchange and correlation effects, and presents a clear picture of the chemical bond features in crystals with different type of bonding mechanisms. [ DOI ]
Khrenova M. G., Tsirelson V. G. The n···h hydrogen bond strength in the transition state at the limiting step determines the reactivity of cephalosporins in the active site of l1 metallo-b-lactamase // Mendeleev Communications. — 2019. — Vol. 29. — P. 492–494. [ DOI ]
Khrenova M., Krivickaya A. V., Tsirelson V. G. The qm/mm-qtaim approach reveals the nature of different reactivity of cephalosporins in the active site of l1 metallo-beta-lactamase // New Journal of Chemistry. — 2019. — Vol. 43. — P. 7329–7338. [ DOI ]
Казимир А. Р., Егорова А. Н., Цирельсон В. Г. НЕКОВАЛЕНТНЫЕ ВЗАИМОДЕЙСТВИЯ В КОНФОРМЕРАХ МОЛЕКУЛЫ ДИАМИДА ГЛУТАМИНОВОЙ КИСЛОТЫ В ТЕРМИНАХ ДАВЛЕНИЯ И СИЛ В ЭЛЕКТРОННОЙ ПОДСИСТЕМЕ // XI научно-практическая конференция Образование и наука для устойчивого развития. Материалы конференции. — РХТУ им. Д. И. Менделеева Москва, 2019. — С. 72–78.
Bartashevich Е. V., Tsirelson V. G. A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds // Journal of Computational Chemistry. — 2018. — Vol. 39. — P. 573–580. [ DOI ]
Tsirelson V. Early days of quantum crystallography: A personal account // Journal of Computational Chemistry. — 2018. — Vol. 39. — P. 1029–1037. [ DOI ]
Matveychuk Y. V., Bartashevich E. V., Tsirelson V. G. How the h-bond layout determines mechanical properties of crystalline amino acid hydrogen maleates // Crystal Growth and Design. — 2018. — Vol. 18. — P. 3366–3375. [ DOI ]
Astakhov A. A., Tsirelson V. G. Spatially resolved characterization of electron localization and delocalization in molecules: Extending the kohn-resta approach // International Journal of Quantum Chemistry. — 2018. — Vol. 118. In this work, the electron organization of many-electron systems is considered in a context of the linear response theory extending the Kohn-Resta view on electron localization phenomenon. The variances of the local electronic position and momentum operators are linked via the fluctuation-dissipation theorem to the optical conductivity tensor, that is, to observable spectroscopic properties. It is demonstrated that the electron position variance density quantifies a degree of electron delocalization in each point of position space and distinguishes between metallic and insulating character of electronic states. The momentum variance density estimates a degree of electron localization and is immediately related to electronic kinetic energy density in the Ghosh-Berkowitz-Parr form giving a physical interpretation to the later. We show that electron localization and delocalization phenomena in atoms and molecules can be probed by external electric field. This approach provides new electronic descriptors distinguishing and quantifying chemical bonds of different types. [ DOI ]
Мухитдинова С. Е., Барташевич Е. В., Цирельсон В. Г. Индексы порядков связей йода: от молекулярных комплексов к кристаллам // Журнал структурной химии. — 2018. — Т. 59. — С. 1966–1974. A quantitative model to estimate bond order indices in molecular crystals is proposed for bound iodine atom I—X/I…X, where X = I, N, S. The model is based on a quantitative rela- tionship between electron delocalization indices and bond orders. The correlations of bond or- ders with electronic potential and kinetic energy densities at bond critical points are found for molecular complexes and the applicability of parametric equations to the cases of molecular crystals is verified. The capacity and limitations of the models are shown. [ DOI ]
Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, qm, and qm/mm dynamics calculations / R. N. Devi, M. G. Khrenova, S. Israel et al. // Journal of Molecular Modeling. — 2017. — Vol. 23, no. 9. [ DOI ]
Testing the tools for revealing and characterizing the iodine-iodine halogen bond in crystals / E. Bartashevich, I. Yushina, K. Kropotina et al. // Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. — 2017. — Vol. 73. — P. 217–226. [ DOI ]
Коротенко В. Н., Егорова А. Н., Цирельсон В. Г. Внутреннее давление в электронном континууме как индикатор связывания в цвиттер-ионе, кластере и кристалле серина // Успехи в химии и химической технологии. — 2017. — Т. 31, № 4. — С. 10–12.
Нековалентные взаимодействия в конформерах С5 диамида глютаминовой кислоты по данным квантово-химического анализа / А. Р. Казимир, В. Н. Коротенко, А. Н. Егорова, В. Г. Цирельсон // Успехи в химии и химической технологии. — 2017. — Т. 31, № 4. — С. 25–27.
Современный уровень прогноза свойств иодсодержащих органических соединений: иод, образующий галогенные связи / Е. В. Барташевич, Е. А. Григорьева, И. Д. Юшина и др. // Известия Академии наук. Серия химическая. — 2017. — № 8. — С. 1345–1356.
Bartashevich E. B., Nasibullina S. E., Tsirelson V. G. Electron delocalization indices as criteria for the identification of strong halogen bonds of iodine // Journal of Structural Chemistry. — 2016. — Vol. 56, no. 6. — P. 1223–1225. [ DOI ]
Exploring heterocyclic cations ability to form the iodide-iodine halogen bond: case study of chalcogenazolo(ino)quinolinium crystals / E. V. Bartashevich, S. E. Nasibullina, O. I. Bol’shakov, V. G. Tsirelson // Structural Chemistry. — 2016. — Vol. 27, no. 1. — P. 305–313. [ DOI ]
Astakhov A. A., Stash A. I., Tsirelson V. G. Improving approximate determination of the noninteracting electronic kinetic energy density from electron density // International Journal of Quantum Chemistry. — 2016. — Vol. 116, no. 3. — P. 237–246. [ DOI ]
The staple role of hydrogen and halogen bonds in crystalline (e)-8-((2,3-diiodo-4-(quinolin-8-ylthio)but-2-en-1-yl)thio)quinolin-1-ium triiodide / E. V. Bartashevich, A. I. Stash, V. I. Batalov et al. // Structural Chemistry. — 2016. — Vol. 27, no. 5. — P. 1553–1560.
Коротенко В. Н., Егорова А. Н., Цирельсон В. Г. НЕКОВАЛЕНТНЫЕ ВЗАИМОДЕЙСТВИЯ В КОНФОРМЕРАХ НЕЙТРАЛЬНОЙ МОЛЕКУЛЫ СЕРИНА ПО ДАННЫМ КВАНТОВО-ХИМИЧЕСКОГО РАСЧЕТА // Успехи в химии и химической технологии. — 2016. — Т. 30. — С. 14–16.
Tsirelson V. G., Stash A. I., Tokatly I. V. Bonding in molecular crystals from the local electronic pressure viewpoint // Molecular Physics. — 2015. — Vol. 114, no. 7-8. — P. 1260–1269.
Bartashevich E. B., Nasibullina S. E., Tsirelson V. G. Electron delocalization indices as criteria for the identification of strong halogen bonds of iodine // Journal of Structural Chemistry. — 2015. — Vol. 56, no. 6. — P. 1223–1225. [ DOI ]
Six questions on topology in theoretical chemistry / L. a. Ayers Paul, J. b. Boyd Russell, P. Bultinck et al. // Computational and Theoretical Chemistry. — 2015. — Vol. 1053. — P. 2–16. [ DOI ]
Specific features of the extra strong intermolecular hydrogen bonds in crystals: Insights from the theoretical charge density analysis / M. V. Vener, E. O. Levina, A. A. Astakhov, V. G. Tsirelson // Chemical Physics Letters. — 2015. — Vol. 638. — P. 233–236. [ DOI ]
Understanding the bifurcated halogen bonding n center dot center dot center dot hal center dot center dot center dot n in bidentate diazaheterocyclic compounds / E. Bartashevich, E. Troitskaya, P. A. Martin, V. Tsirelson // Computational and Theoretical Chemistry. — 2015. — Vol. 1053. — P. 229–237. [ DOI ]
Коротенко В. Н., Егорова А. Н., Цирельсон В. Г. АНАЛИЗ НЕКОВАЛЕНТНЫХ ВНУТРИМОЛЕКУЛЯРНЫХ ВЗАИМОДЕЙСТВИЙ В КРИСТАЛЛЕ СЕРИНА: СОВМЕСТНОЕ ПРИМЕНЕНИЕ КВАНТОВО-ХИМИЧЕСКОГО РАСЧЕТА И РЕНТГЕНОВСКОГО ДИФРАКЦИОННОГО ЭКСПЕРИМЕНТА // Успехи в химии и химической технологии. — 2015. — Т. 29. — С. 46–48.
Терехова Е. О., Сташ А. И., Цирельсон В. Г. Атомные взаимодействия и внутрикристаллическое поле в нитрите натрия по экспериментальной электронной плотности // Квантово-химические расчеты: структура и реакционная способность органических и неорганических молекул: VII Всероссийская молодежная школа-конференция. — Т. 1. — Иван. гос. ун-т Иваново, 2015. — С. 309–309.
Bartashevich E. V., Pendas A. M., Tsirelson V. G. An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes // Physical Chemistry Chemical Physics. — 2014. — Vol. 16, no. 31. — P. 16780–16789. [ DOI ]
Characterizing the multiple non-covalent interactions in n, s-heterocycles-diiodine complexes with focus on halogen bonding / E. V. Bartashevich, Y. V. Matveychuk, E. A. Troitskaya, V. G. Tsirelson // Computational and Theoretical Chemistry. — 2014. — Vol. 1037. — P. 53–62. [ DOI ]
Stash A. I., Tsirelson V. G. Developingwinxpro: a software for determination of the multipole-model-based properties of crystals // Journal of Applied Crystallography. — 2014. — Vol. 47, no. 6. — P. 2086–2089.
Energy properties and structure of 2-and 8-allylthioquinoline complexes with iodine / E. V. Bartashevich, E. A. Shmanina, I. D. Yushina et al. // Journal of Structural Chemistry. — 2014. — Vol. 55, no. 1. — P. 154–160. [ DOI ]
Evaluation of the lattice energy of the two-component molecular crystals using solid-state density functional theory / M. V. Vener, E. O. Levina, O. A. Koloskov et al. // Crystal Growth and Design. — 2014. — Vol. 14, no. 10. — P. 4997–5003. [ DOI ]
Halogen bonding and other iodine interactions in crystals of dihydrothiazolo(oxazino)quinolinium oligoiodides from the electron-density viewpoint / E. V. Bartashevich, I. D. Yushina, A. I. Stash, V. G. Tsirelson // Crystal Growth and Design. — 2014. — Vol. 14, no. 11. — P. 5674–5684.
Intermolecular bonding features in solid iodine / F. Bertolotti, A. V. Shishkina, A. Forni et al. // Crystal Growth and Design. — 2014. — Vol. 14, no. 7. — P. 3587–3595. [ DOI ]
Bartashevich E. V., Tsirelson V. G. Interplay between non-covalent interactions in complexes and crystals with halogen bonds // Russian Chemical Reviews. — 2014. — Vol. 83, no. 12. — P. 1181–1203. [ DOI ]
Astakhov A. A., Tsirelson V. G. Spatial localization of electron pairs in molecules using the fisher information density // Chemical Physics. — 2014. — Vol. 435. — P. 49–56. [ DOI ]
Bartashevich E. V., Troitskaya E. A., Tsirelson V. G. The n ... i halogen bond in substituted pyridines as viewed by the source function and delocalization indices // Chemical Physics Letters. — 2014. — Vol. 601. — P. 144–148. [ DOI ]
Терехова Е. О., Сташ А. И., Цирельсон В. Г. Атомные взаимодействия и внутрикристаллическое поле в нитрите натрия по экспериментальной электронной плотности // Успехи в химии и химической технологии. — 2014. — Т. 28, № 2. — С. 117–119.
Терехова Е. О., Сташ А. И., Цирельсон В. Г. Атомные взаимодействия и внутрикристаллическое поле в нитрите натрия по экспериментальной электронной плотности. Успехи в химии и химической технологии // Успехи в химии и химической технологии. — 2014. — Т. 28, № 2. — С. 151–151.
Терехова Е. О., Сташ А. И., Цирельсон В. Г. Атомные взаимодействия и внутрикристаллическое поле в нитрите натрия по экспериментальной электронной плотности. Успехи в химии и химической технологии // Успехи в химии и химической технологии. — 2014. — Т. 28, № 2. — С. 151–151. Исследовано распределение экспериментальной электронной плотности и внутрикристаллического поля в сегнетоэлектрическом нитрите натрия NaNO 2. Оценены атомные заряды и электрические дипольные моменты; подчеркнуты их вклады в механизм поляризации в кристалле.
Коротенко В. Н., Егорова А. Н., Цирельсон В. Г. Поверхность потенциальной энергии и внутримолекулярные нековалентные взаимодействия в молекуле серина // Успехи в химии и химической технологии. — 2014. — Т. 28. — С. 103–106.
Bartashevich E. V., Tsirelson V. G. Atomic dipole polarization in charge-transfer complexes with halogen bonding // Physical Chemistry Chemical Physics. — 2013. — Vol. 15, no. 7. — P. 2530–2538. [ DOI ]
Cl center dot center dot center dot cl interactions in molecular crystals: Insights from the theoretical charge density analysis / M. V. Vener, A. V. Shishkina, A. A. Rykounov, V. G. Tsirelson // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. — 2013. — Vol. 117, no. 35. — P. 8459–8467. [ DOI ]
Crystallography under external electric field / S. Gorfman, O. Schmidt, V. Tsirelson et al. // Zeitschrift für anorganische und allgemeine Chemie. — 2013. — Vol. 639, no. 11. — P. 1953–1962. [ DOI ]
Electron density, electrostatic potential, and spatial organization of ammonium hydrooxalate oxalic acid dihydrate heteromolecular crystal from data of diffraction experiment at 15 k using synchrotron radiation and theoretical calculations / A. I. Stash, Y.-S. Chen, O. V. Kovalchukova, V. G. Tsirelson // Russian Chemical Bulletin. — 2013. — Vol. 62, no. 8. — P. 1752–1763.
Noncovalent interactions in crystalline picolinic acid n-oxide: Insights from experimental and theoretical charge density analysis / A. V. Shishkina, V. V. Zhurov, A. I. Stash et al. // Crystal Growth and Design. — 2013. — Vol. 13, no. 2. — P. 816–828.
Pauli potential and pauli charge from experimental electron density / V. G. Tsirelson, A. I. Stash, V. V. Karasiev, S. Liu // Computational and Theoretical Chemistry. — 2013. — Vol. 1006. — P. 92–99.
Квантово-химическое моделирование сольватированной молекулы l-серина / В. Н. Коротенко, А. А. Астахов, А. Н. Егорова, В. Г. Цирельсон // Успехи в химии и химической технологии. — 2013. — Т. 27. — С. 69–74.
Егорова А. Н., Масленникова Л. С., Цирельсон В. Г. Конформеры l(c5) олигопептида глютаминовой кислоты по данным расчетов методом КОНА-ШЭМА // Успехи в химии и химической технологии. — 2013. — Т. 27, № 2. — С. 6–9.
Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: Dft computations with periodic boundary conditions / M. V. Vener, A. N. Egorova, V. G. Tsirelson, A. V. Churakov // Journal of Computational Chemistry. — 2012. — Vol. 33. — P. 2303–2309.
Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: Dft computations with periodic boundary conditions / M. V. Vener, A. N. Egorova, A. V. Churakov, V. G. Tsirelson // Journal of Computational Chemistry. — 2012. — Vol. 33, no. 29. — P. 2303–2309. [ DOI ]
On the transferability of qtaimc descriptors derived from x-ray diffraction data and dft calculations: substituted hydropyrimidine derivatives / A. A. Rykounov, A. I. Stash, V. V. Zhurov et al. // Acta Crystallographica Section B: Structural Science. — 2011. — Vol. 67, no. 5. — P. 425–436.
Qtaimc study of the x-h/h center dot center dot center dot o bond order indices (x = o, n, c) in molecular systems / E. V. Bartashevich, D. K. Nikulov, M. V. Vener, V. G. Tsirelson // Computational and Theoretical Chemistry. — 2011. — Vol. 973, no. 1-3. — P. 33–39. [ DOI ]
Dft study of h-bonds in the peptide secondary structures: The backbone-side-chain and polar side-chains interactions / M. V. Vener, A. N. Egorova, D. P. Fomin, V. G. Tsirelson // Journal of Molecular Structure. — 2010. — Vol. 972. — P. 11–15.
Dft study of h-bonds in the peptide secondary structures: The backbone-side-chain and polar side-chains interactions / M. V. Vener, A. N. Egorova, D. P. Fomin, V. G. Tsirelson // Journal of Molecular Structure. — 2010. — Vol. 972, no. 1-3. — P. 11–15. [ DOI ]
Electron-density and electrostatic-potential features of orthorhombic chlorine trifluoride / A. V. Shishkina, A. I. Stash, B. Civalleri et al. // Mendeleev Communications. — 2010. — Vol. 20, no. 3. — P. 161–164.
Vener M. V., Egorova A. N., Tsirelson V. G. Hydrogen bonds and o⋯o interactions in proton-ordered ices. dft computations with periodic boundary conditions // Chemical Physics Letters. — 2010. — Vol. 500. — P. 272–276.
Vener M. V., Egorova A. N., Tsirelson V. G. Hydrogen bonds and o center dot center dot center dot o interactions in proton-ordered ices. dft computations with periodic boundary conditions // Chemical Physics Letters. — 2010. — Vol. 500, no. 4-6. — P. 272–276. [ DOI ]
Tsirelson V. G., Stash A. I., Liu S. Quantifying steric effect with experimental electron density // Journal of Chemical Physics. — 2010. — Vol. 133, no. 11. — P. 114110.
Егорова А. Н., Цирельсон В. Г. Априорная оценка энтальпии образования высокоэнергетических веществ. Пример гидропероксида кумола // Химия в Росссии (Бюллетень Российского химического общества им. Д.И. Менделеева). — 2010. — № 5-6. — С. 7–10.
A quantum-topological analysis of noncovalent interactions in secondary polyalanine structures / M. V. Vener, A. N. Egorova, D. P. Fomin, V. G. Tsirel'Son // Russian Journal of Physical Chemistry B. — 2009. — Vol. 3. — P. 541–547.
Tsirelson V. G., Nagy A. Binding entropy and its application to solids // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. — 2009. — Vol. 113, no. 31. — P. 9022–9029. [ DOI ]
Hierarchy of the non-covalent interactions in the alanine-based secondary structures. dft study of the frequency shifts and electron-density features / M. V. Vener, A. N. Egorova, D. P. Fomin, V. G. Tsirelson // Journal of Physical Organic Chemistry. — 2009. — Vol. 22. — P. 177–185.
Hierarchy of the non-covalent interactions in the alanine-based secondary structures. dft study of the frequency shifts and electron-density features / M. V. Vener, A. N. Egorova, D. P. Fomin, V. G. Tsirelson // Journal of Physical Organic Chemistry. — 2009. — Vol. 22, no. 3. — P. 177–185. [ DOI ]
Rykounov A. A., Tsirelson V. G. Quantitative estimates of transferability of the qtaim descriptors. case study of the substituted hydropyrimidines // Journal of Molecular Structure: THEOCHEM. — 2009. — Vol. 906, no. 1-3. — P. 11–24. [ DOI ]
The experimental and theoretical qtaimc study of the atomic and molecular interactions in dinitrogen tetroxide / V. G. Tsirelson, A. V. Shishkina, A. I. Stash, S. Parsons // Acta Crystallographica Section B: Structural Science. — 2009. — Vol. 65, no. 5. — P. 647–658.
КВАНТОВО-ТОПОЛОГИЧЕСКИЙ АНАЛИЗ НЕКОВАЛЕНТНЫХ ВЗАИМОДЕЙСТВИЙ ВО ВТОРИЧНЫХ СТРУКТУРАХ ПОЛИАЛАНИНА / М. В. Венер, А. Н. Егорова, Д. П. Фомин, В. Г. Цирельсон // Химическая физика. — 2009. — Т. 28. — С. 3–10.
Батаев В. А., Щербаков В. В., Цирельсон В. Г. Тестирование в курсе квантовой химии в РХТУ им. Д.И. Менделеева // Сборник материалов IV-ой школы-семинара молодых ученых "Квантово-химические расчеты: структура и реакционная способность органических и неорганических молекул". Иваново, 20-22 мая 2009 г. — 2009. — С. 266–269.
A quantum-topological analysis of short (strong) h bonds in three-dimensional periodic crystals / M. V. Vener, A. V. Manaev, A. N. Egorova, V. G. Tsirel'son // Russian Journal of Physical Chemistry B. — 2008. — Vol. 2. — P. 512–524.
Dft study of proton dynamics in the potassium hydrogen maleate crystal: the infrared versus the inelastic neutron scattering spectra / M. V. Vener, A. V. Manaev, D. Hadzi, V. G. Tsirelson // ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS. — 2008. — Vol. 222, no. 8-9. — P. 1349–1358. [ DOI ]
Molecular structure, barriers to internal rotation, and the enthalpy of formation of cumene hydroperoxide phcme2ooh: A dft study / A. N. Egorova, M. V. Vener, I. S. Zhukov et al. // Russian Chemical Bulletin. — 2008. — Vol. 57, no. 6. — P. 1179–1186.
Molecular structure, barriers to internal rotation, and the enthalpy of formation of cumene hydroperoxide phcme2ooh: a dft study / A. N. Egorova, M. V. Vener, I. S. Zhukov et al. // Russian Chemical Bulletin. — 2008. — Vol. 57, no. 6. — P. 1179–1186.
Vener M. V., Manaev A. V., Tsirelson V. G. Proton dynamics in strong (short) intramolecular h-bond. dft study of the kh maleate crystal // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. — 2008. — Vol. 112, no. 51. — P. 13628–13632. [ DOI ]
КВАНТОВО-ТОПОЛОГИЧЕСКИЙ АНАЛИЗ КОРОТКИХ (СИЛЬНЫХ) ВОДОРОДНЫХ СВЯЗЕЙ В ТРЕХМЕРНЫХ ПЕРИОДИЧЕСКИХ КРИСТАЛЛАХ / М. В. Венер, А. В. Манаев, А. Н. Егорова, В. Г. Цирельсон // Химическая физика. — 2008. — Т. 27. — С. 19–32.
Структура, внутримолекулярные барьеры вращения и энтальпия образования гидропероксида кумола С6Н5С(СН3)2ООН по данным расчетов методами теории функционала плотности / А. Н. Егорова, М. В. Венер, И. С. Жуков и др. // Известия Академии наук. Серия химическая. — 2008. — С. 1157–1164.
Determination of covalent bond orders and atomic valence indices using topological features of the experimental electron density / V. G. Tsirelson, E. V. Bartashevich, A. I. Stash, V. A. Potemkin // Acta Crystallographica Section B: Structural Science. — 2007. — Vol. 63, no. 1. — P. 142–150.
Tsirelson V. G. Interpretation of experimental electron densities by combination of the qtam and dft // The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design. — Weinheim, Germany, Germany: Weinheim, Germany, Germany, 2007. — P. 259–284.
Qtaim study of the closed-shell interactions in peptide secondary structures: A cluster treatment of oligo- and polyalanines / M. V. Vener, A. N. Egorova, D. P. Fomin, V. G. Tsirelson // Chemical Physics Letters. — 2007. — Vol. 440. — P. 279–285.
Qtaim study of strong h-bonds with the o-h center dot center dot center dot a fragment (a = o, n) in three-dimensional periodical crystals / M. V. Vener, A. V. Manaev, A. N. Egorova, V. G. Tsirelson // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. — 2007. — Vol. 111, no. 6. — P. 1155–1162. [ DOI ]
Qtaim study of strong h-bonds with the o-h center dot center dot center dot a fragment (a = o, n) in three-dimensional periodical crystals / M. V. Vener, A. V. Manaev, A. N. Egorova, V. G. Tsirelson // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. — 2007. — Vol. 111, no. 6. — P. 1155–1162.
Qtaim study of the closed-shell interactions in peptide secondary structures: A cluster treatment of oligo- and polyalanines / M. V. Vener, A. N. Egorova, D. P. Fomin, V. G. Tsirelson // Chemical Physics Letters. — 2007. — Vol. 440, no. 4-6. — P. 279–285. [ DOI ]
КОЛИЧЕСТВЕННЫЙ АНАЛИЗ Н-СВЯЗЕЙ В b-ПЕТЛЯХ НА ОСНОВЕ АЛАНИНА. ЧАСТОТНЫЕ СДВИГИ И ЭЛЕКТРОННЫЕ ХАРАКТЕРИСТИКИ КРИТИЧЕСКИХ ТОЧЕК / М. В. Венер, Д. П. Фомин, А. Н. Егорова, В. Г. Цирельсон // Успехи в химии и химической технологии. — 2007. — Т. 21. — С. 50–54.
Bobrov M. F., Popova G. V., Tsirelson V. G. A topological analysis of electron density and chemical bonding in cyclophosphazenes pnnnx2n (x = h, f, cl; n=2, 3, 4) // Russian Journal of Physical Chemistry A. — 2006. — Vol. 80, no. 4. — P. 584–590. [ DOI ]
Atoms-in-molecules study of intra- and intermolecular bonding in the pentaerythritol tetranitrate crystal / E. A. Zhurova, A. I. Stash, V. G. Tsirelson et al. // Journal of the American Chemical Society. — 2006. — Vol. 128, no. 45. — P. 14728–14734.
Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study / E. A. Zhurova, V. G. Tsirelson, V. V. Zhurov et al. // Acta Crystallographica Section B: Structural Science. — 2006. — Vol. 62, no. 3. — P. 513–520.
Egorova A. N., Tsirelson V. G. Electron distribution and chemical bonding in m3(xo 4)2 molecules (m = mg, cu; x = p, v) as determined by ab initio calculations // Russian Journal of Inorganic Chemistry. — 2006. — Vol. 51, no. 6. — P. 941–948.
Egorova A. N., Tsirel’son V. G. Electron distribution and chemical bonding in m-3(xo4)(2) molecules (m = mg, cu; x = p, v) as determined by ab initio calculations // Russian Journal of Inorganic Chemistry. — 2006. — Vol. 51, no. 6. — P. 941–948. [ DOI ]
Molecular and crystal properties of ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate from experimental and theoretical electron densities / V. G. Tsirelson, A. I. Stash, V. A. Potemkin et al. // Acta Crystallographica Section B: Structural Science. — 2006. — Vol. 62, no. 4. — P. 676–688.
Quantitative analysis of bonding in p-4 clusters / V. G. Tsirelson, N. P. Tarasova, M. F. Bobrov, Y. V. Smetannikov // Heteroatom Chemistry. — 2006. — Vol. 17, no. 6. — P. 572–578. [ DOI ]
Quantum-topological study of short h-bonds with the o..h..o fragment. molecular crystals versus isolated species / M. V. Vener, A. V. Manaev, A. N. Egorova, V. G. Tsirelson // III International Conference on H-bonding and Molecular interactions. Kyiv, Ukraine. Book of abstracts. — 2006. — P. 160.
X-ray diffraction by a crystal in a permanent external electric field: electric-field-induced structural response in alpha-gapo4 / S. Gorfman, V. Tsirelson, A. Pucher et al. // Acta Crystallographica Section A: Foundations of Crystallography. — 2006. — Vol. 62. — P. 1–10. [ DOI ]
СТРУКТУРА И ВНУТРИМОЛЕКУЛЯРНЫЕ БАРЬЕРЫ ВРАЩЕНИЯ 1-МЕТИЛ-1-ФЕНИЛ-ЭТИЛ КУМОЛ ГИДРОПЕРОКСИДА С6Н5С(СН3)2ООН ПО ДАННЫМ НЕЭМПИРИЧЕСКИХ РАСЧЕТОВ / А. Н. Егорова, М. В. Венер, И. С. Жуков и др. // Успехи в химии и химической технологии. — 2006. — Т. 20, № 3. — С. 55–59.
Егорова А. Н., Цирельсон В. Г. Электронное распределение и химическая связь в молекулах М3 (ХО4 )2 (М = mg, cu; Х = Р, v) по результатам неэмпирических расчетов // Журнал неорганической химии. — 2006. — Т. 51, № 6. — С. 1012–1019.
1-[4,5-bis(hydroxymethyl)-1,2,3-triazol-1-yl-methyl]thymine / A. I. Stash, V. E. Zavodnik, S. G. Zavgorodny et al. // Acta Crystallographica Section E: Structure Reports Online. — 2005. — Vol. 61. — P. 1721. [ DOI ]
1-[4,5-bis(hydroxymethyl)-1,2,3-triazol-1-ylmethyl]thymine / A. I. Stash, V. E. Zavodnik, S. G. Zavgorodny et al. // Acta Crystallographica Section E: Structure Reports Online. — 2005. — Vol. 61, no. 6. — P. o1721–o1723.
5-acetyl-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one / V. E. Zavodnik, A. D. Shutalev, G. V. Gurskaya et al. // Acta Crystallographica Section E: Structure Reports Online. — 2005. — Vol. 61, no. 2. — P. o365–o367.
Atomic interactions in ethylenebis(1-indenyl)zirconium dichloride as derived by experimental electron density analysis / A. I. Stash, K. Tanaka, K. Shiozawa et al. // Acta Crystallographica Section B: Structural Science. — 2005. — Vol. 61, no. 4. — P. 418–428.
Bobrov M. F., Tsirelson V. G. Chemical bonding in the complexes xef5+xf6- (x = p, as, sb, and bi) // Russian Journal of Coordination Chemistry/Koordinatsionnaya Khimiya. — 2005. — Vol. 31, no. 10. — P. 708–718. [ DOI ]
Ethyl 4,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate / V. E. Zavodnik, A. D. Shutalev, G. V. Gurskaya et al. // Acta Crystallographica Section E: Structure Reports Online. — 2005. — Vol. 61, no. 2. — P. o468–o470.
Stash A. I., Tsirelson V. G. Modern possibilities for calculating some properties of molecules and crystals from the experimental electron density // Crystallography Reports. — 2005. — Vol. 50, no. 2. — P. 177–184.
Gorfman S. V., Tsirelson V. G., Pietsch U. X-ray diffraction by a crystal in a permanent external electric field: general considerations // Acta Crystallographica Section A: Foundations of Crystallography. — 2005. — Vol. 61. — P. 387–396. [ DOI ]
Electronic energy distributions in energetic materials: nto and the biguanidinium dinitramides / E. A. Zhurova, V. G. Tsirelson, A. I. Stash et al. // Journal of Physical Chemistry B. — 2004. — Vol. 108, no. 52. — P. 20173–20179.
Tsirelson V., Stash A. On functions and quantities derived from the experimental electron density // Acta Crystallographica Section A: Foundations of Crystallography. — 2004. — Vol. 60, no. 5. — P. 418–426.
Features of the electron density in magnesium diboride: reconstruction from x-ray diffraction data and comparison with tb-lmto and fplo calculations / V. Tsirelson, A. Stash, M. Kohout et al. // Acta Crystallographica Section B: Structural Science. — 2003. — Vol. 59, no. 5. — P. 575–583.
Tsvetkov A. V., Bobrov M. F., Tsirelson V. G. The features of the electron density in xef5xf6 (x=p, as, sb, bi, v, nb, ta) molecules // Journal of Molecular Structure: THEOCHEM. — 2003. — Vol. 624. — P. 145–152. [ DOI ]
Tsirelson V. G., Gorfman S. V., Pietsch U. X-ray scattering amplitude of an atom in a permanent external electric field // Acta Crystallographica Section A: Foundations of Crystallography. — 2003. — Vol. 59. — P. 221–227. [ DOI ]
Tsirelson V., Stash A. Analyzing experimental electron density with the localized-orbital locator // Acta Crystallographica Section B: Structural Science. — 2002. — Vol. 58, no. 5. — P. 780–785.
Characterizing the oxygen−oxygen interaction in the dinitramide anion / E. A. Zhurova, V. G. Tsirelson, A. I. Stash, P. A. Alan // Journal of the American Chemical Society. — 2002. — Vol. 124, no. 17. — P. 4574–4575.
Tsirelson V., Stash A. Determination of the electron localization function from electron density // Chemical Physics Letters. — 2002. — Vol. 351, no. 1-2. — P. 142–148.
Zhurova E. A., Tsirelson V. G. Electron density and energy density view on the atomic interactions in srtio3 // Acta Crystallographica Section B: Structural Science. — 2002. — Vol. 58. — P. 567–575. [ DOI ]
Tsvetkov A. V., Bobrov M. F., Tsirel’son V. G. Interatomic interaction in complex xenon fluorides xef(5)(+)af(6)(-) (a = as, sb, and bi) // Russian Journal of Physical Chemistry A. — 2002. — Vol. 76, no. 8. — P. 1316–1324.
Tsirelson V. G. The mapping of electronic energy distributions using experimental electron density // Acta Crystallographica Section B: Structural Science. — 2002. — Vol. 58. — P. 632–639. [ DOI ]
Stash A., Tsirelson V. Winxpro: a program for calculating crystal and molecular properties using multipole parameters of the electron density // Journal of Applied Crystallography. — 2002. — Vol. 35, no. 3. — P. 371–373.
Multipole analysis of the electron density and electrostatic potential in germanium by high-resolution electron diffraction / A. Avilov, G. Lepeshov, U. Pietsch, V. Tsirelson // Journal of Physics and Chemistry of Solids. — 2001. — Vol. 62, no. 12. — P. 2135–2142. [ DOI ]
Avilov A. S., Tsirelson V. G. Precision electron diffraction structure analysis and its use in physics and chemistry of solids // Crystallography Reports. — 2001. — Vol. 46, no. 4. — P. 556–571. [ DOI ]
Quantitative analysis of the electrostatic potential in rock-salt crystals using accurate electron diffraction data / V. G. Tsirelson, A. S. Avilov, G. G. Lepeshov et al. // Journal of Physical Chemistry B. — 2001. — Vol. 105, no. 21. — P. 5068–5074. [ DOI ]
Zhurova E. A., Zuo J. M., Tsirelson V. G. Topological analysis of electrostatic potential in srtio3 // Journal of Physics and Chemistry of Solids. — 2001. — Vol. 62, no. 12. — P. 2143–2146. [ DOI ]
Electron density and atomic displacements in ktao3 / E. A. Zhurova, Y. Ivanov, V. Zavodnik, V. Tsirelson // Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. — 2000. — Vol. 56. — P. 594–600. [ DOI ]
Electron density of knif3: analysis of the atomic interactions / V. Tsirelson, Y. Ivanov, E. Zhurova et al. // Acta Crystallographica Section B: Structural Science. — 2000. — Vol. 56. — P. 197–203. [ DOI ]
de Vries R. Y., Feil D., Tsirelson V. G. Extracting charge density distributions from diffraction data: a model study on urea // Acta Crystallographica Section B: Structural Science. — 2000. — Vol. 56. — P. 118–123. [ DOI ]
Tsirel’son V. G. On the nature of the chemical bond in the fluorine molecule // Russian Journal of Physical Chemistry A. — 2000. — Vol. 74, no. 8. — P. 1383–1386.
Electron density and electrostatic potential of knif3: multipole, orbital and topological analyses of vacuum-camera-imaging plate and four-circle diffractometer data / Y. Ivanov, E. A. Zhurova, V. V. Zhurov et al. // Acta Crystallographica Section B: Structural Science. — 1999. — Vol. 55. — P. 923–930. [ DOI ]
Electron density study of urea using tds-corrected x-ray diffraction data: quantitative comparison of experimental and theoretical results / V. Zavodnik, A. Stash, V. Tsirelson et al. // Acta Crystallographica Section B: Structural Science. — 1999. — Vol. 55, no. 1. — P. 45–54.
Suponitsky K. Y., Tsirelson V. G., Feil D. Electron-density-based calculations of intermolecular energy: case of urea // Acta Crystallographica Section A: Foundations of Crystallography. — 1999. — Vol. 55. — P. 821–827. [ DOI ]
Evidence for electron density features that accompany the noble gases solidification / R. Boese, D. Blaser, O. Heinemann et al. // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory. — 1999. — Vol. 103, no. 31. — P. 6209–6213. [ DOI ]
Scanning system for high-energy electron diffractometry / A. S. Avilov, A. K. Kuligin, U. Pietsch et al. // Journal of Applied Crystallography. — 1999. — Vol. 32. — P. 1033–1038. [ DOI ]
Critical points in a crystal and procrystal / V. Tsirelson, Y. Abramov, V. Zavodnik et al. // Structural Chemistry. — 1998. — Vol. 9, no. 4. — P. 249–254.
Multipole analysisof the electron density in topaz using x-ray diffraction data / Y. V. Ivanov, V. G. Tsirelson, E. L. Belokoneva et al. // Acta Crystallographica Section B: Structural Science. — 1998. — Vol. 54, no. 6. — P. 774–781.
X-ray and electron diffraction study of mgo / V. G. Tsirelson, Y. A. Abramov, R. Kitaneh et al. // Acta Crystallographica Section B: Structural Science. — 1998. — Vol. 54, no. 1. — P. 8–17.
Avilov A. S., Kitanakh R., Tsirelson V. G. Electrostatic-potential distribution in mno // Crystallography Reports. — 1997. — Vol. 42, no. 4. — P. 603–607.
Diffuse scattering account in accurate diffraction studies: A practical application / A. I. Stash, V. E. Zavodnik, V. G. Tsirelson, D. Feil // Acta Crystallographica Section A: Foundations of Crystallography. — 1996. — Vol. 52. — P. 343. [ DOI ]
Electron density and properties of rock-salt type crystals / V. E. Zavodnik, Y. A. Abramov, A. I. Stash et al. // Acta Crystallographica Section A: Foundations of Crystallography. — 1996. — Vol. 52. — P. 344. [ DOI ]
Abramov Y. A., Reznik I. M., Tsirelson V. G. Electronic-dynamical structure model of a ba0.87k0.13bio3 crystal // ZHURNAL NEORGANICHESKOI KHIMII. — 1996. — Vol. 41, no. 4. — P. 637–641.
Feil D., de Vries R., Tsirelson V. Quantum chemical and experimental study of urea // Acta Crystallographica Section A: Foundations of Crystallography. — 1996. — Vol. 52. — P. 352. [ DOI ]
Tsirelson V. G. Topological analysis of the experimental electron density // CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE. — 1996. — Vol. 74, no. 6. — P. 1171–1179. [ DOI ]
Petrukhin O., Tsirelson V., Poraikoshits M. Methods of metal separation and coordination sphere of central atoms of the complex // ZHURNAL NEORGANICHESKOI KHIMII. — 1995. — Vol. 40, no. 6. — P. 961–972.
ZHUROVA E., ZAVODNIK V., TSIRELSON V. Precision x-ray-diffraction study of ktao3-li crystals // Kristallografiya. — 1995. — Vol. 40, no. 5. — P. 816–823.
The chemical bond and atomic displacements in srtio3 from x-ray diffraction analysis / Y. A. Abramov, V. G. Tsirelson, V. E. Zavodnik et al. // Acta Crystallographica Section B: Structural Science. — 1995. — Vol. 51. — P. 942–951. [ DOI ]
Topological definition of crystal-structure - determination of the bonded interactions in solid molecular chlorine / V. Tsirelson, P. Zou, T. Tang, R. Bader // Acta Crystallographica Section A: Foundations of Crystallography. — 1995. — Vol. 51. — P. 143–153.
Tsirelson V. G., Frank-Kamenetskaya O. V. Precision electron density calculations: relation to chemical bonding and to localization of impurities in crystals. advanced mineralogy // Composition, Structure and Properties of Mineral Matter. Concepts, Results and Problems. — Vol. 1. — Springer-Verlag Berlin, 1994. — P. 72–76.
Topological analysis of electron-density in chlorine crystals / S. Vyboishchikov, A. Masunov, V. Streltsov et al. // Zhurnal Fizicheskoi Khimii. — 1994. — Vol. 68, no. 11. — P. 2024–2028.
Belokoneva E. L., Smirnitskaya Y. Y., Tsirel'son V. G. Electron density distribution in topaze, al2[sio4](f,oh) as determined from high precise x-ray diffraction data // Russian Journal of Inorganic Chemistry. — 1993. — Vol. 38, no. 8. — P. 1346–1350.
Belokoneva E. L., Tsirelson V. G. Electron densuty distribution according to the results of precise x-ray diffraction data and chemical bonding peculiarities in turmaline-elbaite // Russian Journal of Inorganic Chemistry. — 1993. — Vol. 38, no. 8. — P. 1351–1358.
Electron-density and anharmonic thermal atomic vibrations in k1-xlixtao3 (x=0, 0.05, 0.15) perovskites / E. Zhurova, V. Zavodnik, S. Ivanov et al. // ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES. — 1993. — Vol. 48, no. 1-2. — P. 25–28.
Belokoneva E. L., Tsirelson V. G. Electron-density and bonding in ring silicates - beryl, cordierite, dioptase // Zeitschrift f∎r Naturforschung - Section A Journal of Physical Sciences. — 1993. — Vol. 48, no. 1-2. — P. 41–46.
Multipole analysis of the electron density in triphylite lifepo 4 using x-ray diffraction data / V. A. Streltsov, E. L. Belokoneva, V. G. Tsirelson, N. Hansen // Acta Crystallographica Section B: Structural Science. — 1993. — Vol. 49, no. 2. — P. 147–153.
Tsarkov A., Tsirelson V. The identification of phonon phonon interactions in anharmonic crystals by x-ray-diffraction data // ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES. — 1993. — Vol. 48, no. 1-2. — P. 21–24.
Chemical-bonds and electronic density-fluctuations induced by thermal atomic vibrations in yba2cu3o7-x / Y. ABRAMOV, V. TSIRELSON, R. OZEROV, A. TOVBIS // Zhurnal Fizicheskoi Khimii. — 1992. — Vol. 66, no. 5. — P. 1170–1185.
Belokoneva E. L., Smirnitskaja Y. Y., Tsirelson V. G. Distribution of electron-density in cu6si6o18.6h2o dioptase according to the results of precise x-ray-diffraction study // ZHURNAL NEORGANICHESKOI KHIMII. — 1992. — Vol. 37, no. 7. — P. 1588–1596.
BELOKONEVA E., TSIRELSON V. Distribution of electron-density in fe3o4 magnetite based on results of precise x-ray-diffraction study // ZHURNAL NEORGANICHESKOI KHIMII. — 1992. — Vol. 37, no. 1. — P. 154–162.
Belokoneva E. L., Tsirelson V. G. Electron-density distribution in magnetite fe3o4 from a high precision x-ray-diffraction study // Russian Journal of Inorganic Chemistry. — 1992. — Vol. 37, no. 1. — P. 83–87.
Electron density distribution and chemical bond in maricite nafepo4 / O. V. Yakubovich, E. L. Belokoneva, V. G. Tsirelson, V. S. Urusov // Moscow University Geology Bulletin. — 1992. — Vol. 47, no. 6. — P. 46–56.
Electronic density and anharmonism of thermal atomic vibrations in k1-xlixtao3 perovskites where (x = 0,0.05,0.15) / E. Zhurova, V. Zavodnik, S. Ivanov et al. // ZHURNAL NEORGANICHESKOI KHIMII. — 1992. — Vol. 37, no. 11. — P. 2406–2412.
Peculiarities of the crystal-structure of ktiopo4 and kfefpo4 at 110-k / E. L. Belokoneva, O. L. Slovokhotova, M. Y. Antipin et al. // Doklady Akademii nauk SSSR. — 1992. — Vol. 322, no. 3. — P. 520–524.
Presize x-ray diffraction study of crystal structure, isomorphic substitution and chemical bond in iron-cordierite / E. L. Belokoneva, O. A. Evdokimova, V. G. Tsirelson, V. S. Urusov // Moscow University Geology Bulletin. — 1992. — no. 1. — P. 60–71.
Tsirelson V., Ozerov R. The electron-density and chemical bonding in organic-compounds by x-ray-diffraction // Journal of Molecular Structure: THEOCHEM. — 1992. — Vol. 87. — P. 335–392.
Распределение электронной плотности и химическая связь в мариците nafepo4 / О. В. Якубович, Е. Л. Белоконева, В. Г. Цирельсон, В. С. Урусов // Вестник Московского университета. Серия 4: Геология. — 1992. — № 6. — С. 54–65.
Tsarkov A., Tsirelson V. Anharmonic effects in the thermal diffuse-scattering of x-rays // Physica Status Solidi (B): Basic Research. — 1991. — Vol. 167, no. 2. — P. 417–428. [ DOI ]
Distribution pattern of electronic density in fe-sarcopside fe3(po4)2 / O. V. Yakubovich, E. L. Belokoneva, V. G. Tsirel'son, V. S. Urusov // Moscow University Geology Bulletin. — 1991. — no. 2. — P. 88–97.
Distribution pattern of electronic density in fe-sarcopside crystals fe3(po4)2 / O. V. Yakubovich, E. L. Belokoneva, V. G. Tsirelson, V. S. Urusov // Moscow University Geology Bulletin. — 1991. — Vol. 46, no. 2. — P. 77–84.
Electron-density distribution in cdcr2s4 and cdcr2se4 crystals - accurate x-ray-diffraction study / T. BOROVSKAYA, L. BUTMAN, V. TSIRELSON et al. // Kristallografiya. — 1991. — Vol. 36, no. 3. — P. 612–616.
Features of the atomic and electronic-structure of the new nonlinear optical-crystal kaifpo4 / O. Slovokhotova, G. Ilyushin, N. Triodina et al. // Journal of Structural Chemistry. — 1991. — Vol. 32, no. 2. — P. 239–244. [ DOI ]
Software for precision x-ray-diffraction studies / R. Gerr, T. Borovskaya, I. Voloshina et al. // Journal of Structural Chemistry. — 1991. — Vol. 32, no. 1. — P. 146–147.
Software for precision x-ray-diffraction studies / R. Gerr, T. Borovskaya, I. Voloshina et al. // Journal of Structural Chemistry. — 1991. — Vol. 32, no. 1. — P. 146–147. [ DOI ]
Распределение электронной плотности в кристаллах fe-саркопсида fe3(po4)2 / О. В. Якубович, Е. Л. Белоконева, В. Г. Цирельсон, В. С. Урусов // Вестник Московского университета. Серия 4: Геология. — 1991. — № 2. — С. 88–97.
Characteristics of the crystal structure of kfefpo4 at 295 k and 173 k / E. Belokoneva, O. Yakubovich, V. Tsirel'Son, V. Urusov // Soviet Physics Doklady. — 1990. — Vol. 35. — P. 106.
Electron density distribution and bonding in silicates - a review of recent data / V. G. Tsirelson, O. A. Evdokimova, E. L. Belokoneva, V. S. Urusov // Physics and Chemistry of Minerals. — 1990. — Vol. 17, no. 3. — P. 275–292.
Electron-density distribution and bonding in silicates - a review of recent data / V. TSIRELSON, O. EVDOKIMOVA, E. BELOKONEVA, V. URUSOV // Physics and Chemistry of Minerals. — 1990. — Vol. 17, no. 3. — P. 275–292.
Lobanov N., Tsirelson V., Shchedrin B. Evaluation of the precision of electron-density and electrostatic potential from x-ray-diffraction data // Kristallografiya. — 1990. — Vol. 35, no. 3. — P. 589–595.
Electron density distribution in synthetic triphylite lifepo4 / O. V. Yakubovich, E. L. Belokoneva, V. G. Tsirelson, V. S. Urusov // Moscow University Geology Bulletin. — 1990. — Vol. 45, no. 2. — P. 93–99.
Peculiarities of the crystal-structure of kfefpo4 at 295 k and 173 k / E. BELOKONEVA, O. JAKUBOVICH, V. TSIRELSON, V. URUSOV // Doklady Akademii nauk SSSR. — 1990. — Vol. 310, no. 5. — P. 1129–1134.
Refined crystal-structure and electronic-structure of a nonlinear crystal of kfefpo4 - a structural analog of ktiopo4 / E. BELOKONEVA, O. YAKUBOVICH, V. TSIRELSON, V. URUSOV // Inorganic Materials. — 1990. — Vol. 26, no. 3. — P. 505–511.
Особенности кристаллической структуры kfefpo4 при 295 и 173К / Е. Л. Белоконева, О. В. Якубович, В. Г. Цирельсон, В. С. Урусов // Доклады Академии наук. — 1990. — Т. 310, № 5. — С. 1129–1134.
Лобанов Н. Н., Цирельсон В. Г., Щедрин Б. М. Оценка точности электронной плотности и электростатического потенциала по дифракционным данным // Кристаллография. — 1990. — Т. 35, № 3. — С. 589–595.
Распределение электронной плотности в синтетическом трифилине lifepo4 / О. В. Якубович, Е. Л. Белоконева, В. Г. Цирельсон, В. С. Урусов // Вестник Московского университета. Серия 4: Геология. — 1990. — № 2. — С. 99–105.
Уточненная кристаллическая структура и электронное строение нелинейного кристалла kfefpo4 - структурного аналога ktiopo4 / Е. Л. Белоконева, О. В. Якубович, В. Г. Цирельсон, В. С. Урусов // Известия АН СССР, Неорганические материалы. — 1990. — Т. 26, № 3. — С. 595–601.
Electron-density distribution in 3d-metal sesquioxides / V. Tsirelson, V. Streltsov, R. Ozerov, K. Yvon // Physica status solidi (A): Applied research. — 1989. — Vol. 115, no. 2. — P. 515–521. [ DOI ]
Electron-structure properties of gadolinium-scandium-gallium garnet / I. Voloshina, V. Tsirelson, E. Zharikov et al. // Doklady Akademii nauk SSSR. — 1989. — Vol. 308, no. 5. — P. 1115–1118.
Lobanov N., Butman L., Tsirelson V. Precision x-ray-diffraction study of the garnets na3sc2v3o12 and na0.90ca2.38mn1.72v3o12 // Journal of Structural Chemistry. — 1989. — Vol. 30, no. 1. — P. 96–104. [ DOI ]
The crystal electron-energy and compton profile calculations from x-ray-diffraction data / Y. ALEKSANDROV, V. TSIRELSON, I. REZNIK, R. OZEROV // Physica Status Solidi (B): Basic Research. — 1989. — Vol. 155, no. 1. — P. 201–207. [ DOI ]
Очерки по структурной минералогии. Электронная плотность в силикатах: новые данные / О. А. Евдокимова, Е. Л. Белоконева, В. Г. Цирельсон, В. С. Урусов // Минералогич сборник Львовск.геол. об-ва. — 1989. — Т. 43, № 2. — С. 3–23.
Accurate x-ray-investigation of the structure, the electron-density and the electrostatic potential distribution in beryl / O. EVDOKIMOVA, E. BELOKONEVA, V. TSIRELSON, V. URUSOV // GEOKHIMIYA. — 1988. — no. 5. — P. 677–687.
Lobanov N., Tsirelson V., Belokoneva E. Chemical-bond in ca-nb-ga garnet according to x-ray-diffraction data // ZHURNAL NEORGANICHESKOI KHIMII. — 1988. — Vol. 33, no. 12. — P. 3021–3025.
Distribution of electron-density and the gradient of electrical-field in hematite at 153-k from the precision x-ray-diffraction data / V. Tsirelson, M. Antipin, V. Streltsov et al. // Doklady Akademii nauk SSSR. — 1988. — Vol. 298, no. 5. — P. 1137–1141.
Electronic and thermal parameters of ions in caf2 as a result of application of the regularized least-squares method / V. Streltsov, V. Tsirelson, R. Ozerov, O. Golovanov // Kristallografiya. — 1988. — Vol. 33, no. 1. — P. 90–97.
Extraction of complexes of metals and requirement of ligand-extraction reagent / O. Petrukhin, S. Kalichkin, N. Kolycheva et al. // ZHURNAL NEORGANICHESKOI KHIMII. — 1988. — Vol. 33, no. 6. — P. 1518–1525.
Parini E., Tsirelson V., Ozerov R. Multipole analysis of electron-distribution in copper, sodium-chloride and hexamethylentetramene crystals // Kristallografiya. — 1988. — Vol. 33, no. 2. — P. 301–307.
Peculiarities of electron-density and electrostatic potential distribution in vanadium according to the x-ray-diffraction data / V. Tsirelson, N. Lobanov, M. Antipin, R. Ozerov // Kristallografiya. — 1988. — Vol. 33, no. 2. — P. 294–300.
Precision x-ray data on the electronic-structure of fluorite / V. Streltsov, A. Tsytsenko, M. Antipin et al. // Journal of Structural Chemistry. — 1988. — Vol. 29, no. 2. — P. 238–241. [ DOI ]
Kappkhan M., Tsirelson V., Ozerov R. Quantum-topological approach to the interpretation of x-ray-diffraction results - the c2h6 molecule in crystal // Doklady Akademii nauk SSSR. — 1988. — Vol. 303, no. 2. — P. 404–408.
Lobanov N. N., Belokoneva E. L., Tsirelson V. G. Химическая связь в.ca, nb ga-гранате по рентгендифракционным данным // Russian Journal of Inorganic Chemistry. — 1988. — Т. 32. — С. 1740.
Chemical-bonds and cation-cation interaction in hercynite (fe0,95mg0.05) [al1.90fe0.10]o4 deduced from precise x-ray-diffraction data / V. STRELTSOV, E. BELOKONEVA, V. TSIRELSON et al. // GEOKHIMIYA. — 1987. — no. 10. — P. 1456–1463.
Calculation of the electric-field gradient on nuclei in crystals on basis of x-ray-diffraction data / V. Tsirelson, V. Streltsov, E. Makarov, R. Ozerov // Zhurnal Eksperimentalnoi I Teoreticheskoi Fiziki. — 1987. — Vol. 92, no. 5. — P. 1894–1902.
Tsirelson V., Lobanov N., Ozerov R. Distribution of electron-density and electrostatical potential in beryllium by (x-n) diffraction data // Fizika Metallov I Metallovedenie. — 1987. — Vol. 63, no. 1. — P. 24–30.
Mgal2o4 spinel - peculiarities of its atomic and electronic-structure deduced from precision x-ray-diffraction data / V. TSIRELSON, E. BELOKONEVA, Y. NOZIK, V. URUSOV // GEOKHIMIYA. — 1986. — no. 7. — P. 1035–1042.
Parini E., Tsirelson V., Ozerov R. Modification of the multipole model for electron-density analysis // Chemica scripta. — 1986. — Vol. 26, no. 3. — P. 478.
Strained bonds in ktiopo4 - in crystal with extremely high optical coefficients / I. VOLOSHINA, R. GERR, M. ANTIPIN et al. // Chemica scripta. — 1986. — Vol. 26, no. 3. — P. 477.
TSIRELSON V., SOKOLOVA E., URUSOV V. X-ray-diffraction determination of the electron-density and the electrostatic potential distribution in phenacite be2sio4 // GEOKHIMIYA. — 1986. — no. 8. — P. 1170–1180.
X-ray-investigation of the electron-density distribution in sodium-nitroprusside / M. ANTIPIN, V. TSIRELSON, M. FLUGGE et al. // Chemica scripta. — 1986. — Vol. 26, no. 3. — P. 477.
Pietsch U., Tsirelson V., Ozerov R. X-ray electron charge-density distribution in silicon // Physica Status Solidi (B): Basic Research. — 1986. — Vol. 137, no. 2. — P. 441–447. [ DOI ]
Pietsch U., Tsirelson V., Ozerov R. X-ray electron-density distribution of gaas // Physica Status Solidi (B): Basic Research. — 1986. — Vol. 138, no. 1. — P. 47–52. [ DOI ]
Parini E., Tsirelson V., Ozerov R. A model for a multipole anharmonic pseudo-atom in a precise x-ray structure-analysis // Kristallografiya. — 1985. — Vol. 30, no. 5. — P. 857–866.
Electron-density distribution in hematite alpha-fe2o3, from precision x-ray-diffraction data / M. ANTIPIN, V. TSIRELSON, M. FLUGGE et al. // Doklady Akademii nauk SSSR. — 1985. — Vol. 281, no. 4. — P. 854–857.
Filtration of the electron-density distribution function plotted from diffraction data / V. Streltsov, V. Tsirelson, M. Krasheninnikov, R. Ozerov // Kristallografiya. — 1985. — Vol. 30, no. 1. — P. 62–66.
Ruby structure peculiarities derived from x-ray-diffraction data - localization of chromium atoms and electron deformation density / V. Tsirelson, M. Antipin, R. Gerr et al. // Physica status solidi (A): Applied research. — 1985. — Vol. 87, no. 2. — P. 425–433. [ DOI ]
Tsirelson V., Streltsov V., Ozerov R. Spline-correction of electron-density function for fourier-series termination effects // Doklady Akademii nauk SSSR. — 1985. — Vol. 280, no. 5. — P. 1136–1139.
TSIRELSON V., NOZIK Y., URUSOV V. A distribution of electron-density in minerals - a review // GEOKHIMIYA. — 1984. — no. 2. — P. 160–182.
A program for the calculation of the molecular electrostatic potential based on direct integration of the poisson equation / A. BASKAKOV, A. VARNEK, V. TSIRELSON, R. OZEROV // Journal of Structural Chemistry. — 1984. — Vol. 25, no. 4. — P. 636–637.
Tsirelson V., Korolkova O., Ozerov R. Calculation of nonlinear susceptibilities of a lithium formate deuterated crystal lico2h.d2o using a modified method of bond localized charges // Kristallografiya. — 1984. — Vol. 29, no. 1. — P. 5–10.
Extended model of bond charges and its application in calculation of optical-properties of crystals with different types of chemical-bonds / V. Tsirelson, O. Korolkova, I. Rez, R. Ozerov // Physica Status Solidi (B): Basic Research. — 1984. — Vol. 122, no. 2. — P. 599–612. [ DOI ]
Lobanov N., Tsirelson V., Ozerov R. Peculiarities in the electronic-structure of vanadium metal // Solid State Communications. — 1984. — Vol. 50, no. 2. — P. 129–131.
Ivanovsmolenskij G., Tsirelson V., Ozerov R. Pseudoatom separation method and charge moments calculations from electron-density distribution // Acta Crystallographica Section A: Foundations of Crystallography. — 1984. — Vol. 40. — P. 177.
Tsirelson V., Lobanov N., Ozerov R. Re-determination of the charge-density distribution in beryllium metal // Acta Crystallographica Section A: Foundations of Crystallography. — 1984. — Vol. 40. — P. 168.
Realization of methods for calculating thermal diffuse-scattering on diffraction of x-rays and neutrons by a single-crystal / I. Voloshina, V. Tsirelson, V. Arutyunov, R. Ozerov // Kristallografiya. — 1984. — Vol. 29, no. 5. — P. 864–868.
Structure of 1,2,3-propanetriol trinitrate (beta-modification), c3h5n3o9 / A. ESPENBETOV, M. ANTIPIN, Y. STRUCHKOV et al. // Acta Crystallographica Section C: Crystal Structure Communications. — 1984. — Vol. 40, no. DEC. — P. 2096–2098. [ DOI ]
The electron-density distribution in hematite, alpha - fe2o3 / M. ANTIPIN, R. GERR, M. FLUGGE et al. // Acta Crystallographica Section A: Foundations of Crystallography. — 1984. — Vol. 40. — P. 164.
Ivanovsmolensky G., Tsirelson V., Ozerov R. The determination of diamagnetic susceptibility and electron static polarizability in ionic-crystals from x-ray-diffraction data // Kristallografiya. — 1984. — Vol. 29, no. 1. — P. 153–154.
Krasheninnikov M., Tsirelson V., Ozerov R. An application of computer drawings for investigating electron-distribution and electrostatic-field characteristics in molecules and crystals // Kristallografiya. — 1983. — Vol. 28, no. 6. — P. 1077–1081.
ALEXANDROV I., TSIRELSON V., OZEROV R. Determination of coefficients of the crystal density single-electron matrix representation from the x-ray-diffraction data // Doklady Akademii nauk SSSR. — 1983. — Vol. 271, no. 5. — P. 1130–1133.
Distribution of electron-density and electrical potential in the rubi crystal according to the x-ray-diffraction data / V. Tsirelson, M. Antipin, R. Gerr et al. // Doklady Akademii nauk SSSR. — 1983. — Vol. 271, no. 5. — P. 1178–1181.
Pozdnyakov L., Tsirelson V., Ozerov R. Concerning the estimation of errors in diffraction methods for investigating the electron-distribution - the general-case of a non-centrosymmetric crystal // Kristallografiya. — 1982. — Vol. 27, no. 1. — P. 27–31.
Tsirelson V., Kuleshova L., Ozerov R. The electrostatic term in lattice-energy calculations for lithium formate monodeuterate - determination from the experimental electron-density // Acta Crystallographica Section A: Foundations of Crystallography. — 1982. — Vol. 38, no. SEP. — P. 707–709. [ DOI ]
Tsirelson V., Nozik Y. The influence of errors in coherent neutron-scattering amplitudes on the x-n-deformation electron-density in a crystal // Kristallografiya. — 1982. — Vol. 27, no. 4. — P. 661–663.
Tsirelson V., Kuleshova L., Ozerov R. Calculation of coulomb component of the energy of the intermolecular interaction in crystals from the experimental electron-distribution // Kristallografiya. — 1981. — Vol. 26, no. 6. — P. 1312–1314.
Varnek A., Tsirelson V., Ozerov R. Calculation of energy characteristics of crystals from diffraction data by the method of density functional // Doklady Akademii nauk SSSR. — 1981. — Vol. 257, no. 2. — P. 382–385.
Investigation of the valence-electrons distribution in crystals .3. the experimental-determination and theoretical electron-density calculation in a deuterate of lithium formiate hcooli.d2o / R. Ozerov, V. Tsirelson, A. Korkin et al. // Kristallografiya. — 1981. — Vol. 26, no. 1. — P. 42–46.
Tsirelson V., Parini E., Ozerov R. Calculation of partial and total amplitudes of x-ray-scattering in slater basis // Doklady Akademii nauk SSSR. — 1980. — Vol. 254, no. 2. — P. 370–374.
The study of valent electron-distribution in crystals .2. calculation of the electronic-structure of lithium formiate deuterate from diffraction data / V. Tsirelson, V. Zavodnik, E. Fomicheva et al. // Kristallografiya. — 1980. — Vol. 25, no. 4. — P. 735–742.
Tsirelson V. Description of x-ray-scattering by bonding electrons // Kristallografiya. — 1979. — Vol. 24, no. 1. — P. 156–158.
Tsirelson V., Ozerov R. Studies of the valence electron-distribution in crystals .1. method for diffraction data interpretation // Kristallografiya. — 1979. — Vol. 24, no. 6. — P. 1156–1162.
Ozerov R., Tsirelson V. Diffraction experiments and the mo lcao method - calculations of electron coupling scattering // Acta Crystallographica Section A: Foundations of Crystallography. — 1978. — Vol. 34. — P. 27.
Ozerov R., Tsirelson V. Diffraction experiments and the molcad method - calculation of electron coupling scattering // Acta Crystallographica Section A: Foundations of Crystallography. — 1978. — Vol. 34. — P. 395.
Tsirelson V., Ozerov R. Quantum-chemical methods of studying the electronic-structure of molecules and diffraction experiments // Journal of Structural Chemistry. — 1978. — Vol. 19, no. 3. — P. 487–505. [ DOI ]
Tsirelson V., Mestechkin M., Ozerov R. Determination of charges-bond orders from diffraction data // Doklady Akademii nauk SSSR. — 1977. — Vol. 233, no. 1. — P. 108–110.