• A
  • A
  • A
  • АБВ
  • АБВ
  • АБВ
  • A
  • A
  • A
  • A
  • A
Обычная версия сайта
  • RU
  • EN
  • HSE University
  • Publications
  • Articles
  • The study of peculiarities of parabens solvation in methanol- and acetone-modified supercritical carbon dioxide by computer simulation
  • RU
  • EN
Расширенный поиск
Высшая школа экономики
Национальный исследовательский университет
Priority areas
  • business informatics
  • economics
  • engineering science
  • humanitarian
  • IT and mathematics
  • law
  • management
  • mathematics
  • sociology
  • state and public administration
by year
  • 2027
  • 2026
  • 2025
  • 2024
  • 2023
  • 2022
  • 2021
  • 2020
  • 2019
  • 2018
  • 2017
  • 2016
  • 2015
  • 2014
  • 2013
  • 2012
  • 2011
  • 2010
  • 2009
  • 2008
  • 2007
  • 2006
  • 2005
  • 2004
  • 2003
  • 2002
  • 2001
  • 2000
  • 1999
  • 1998
  • 1997
  • 1996
  • 1995
  • 1994
  • 1993
  • 1992
  • 1991
  • 1990
  • 1989
  • 1988
  • 1987
  • 1986
  • 1985
  • 1984
  • 1983
  • 1982
  • 1981
  • 1980
  • 1979
  • 1978
  • 1977
  • 1976
  • 1975
  • 1974
  • 1973
  • 1972
  • 1971
  • 1970
  • 1969
  • 1968
  • 1967
  • 1966
  • 1965
  • 1964
  • 1963
  • 1958
  • More
Subject
News
June 5, 2026
Neural Network Maps as a Method for Constructing Mathematical Models
Scientists from HSE University–Nizhny Novgorod and the Institute of Physics Belgrade, Serbia, are jointly exploring the application of machine learning techniques and neural networks to the study of nonlinear dynamics. Natalya Stankevich, Leading Research Fellow at the Laboratory of Topological Methods in Dynamics of the Faculty of Informatics, Mathematics, and Computer Science at HSE University–Nizhny Novgorod, spoke to the HSE News Service about this international project.
June 5, 2026
‘In the Age of Technology, It Is Interesting to Look into the Past and Think about What We Can Take from It
Polina Tabakova decided to apply for a Philology degree at HSE in Nizhny Novgorod because she grew up in Mari El and did not want to move far away from the Russian forests. In an interview for the Young Scientists of HSE University project, she spoke about the genre of the campus novel, the existential drama of Kolobok, and a blackout version of Eugene Onegin.
June 5, 2026
HSE Scientists Develop Method to Compress Large Language Models Without Losing Quality
Researchers from the AI and Digital Science Institute at the HSE Faculty of Computer Science have developed a new compression method for large language models such as GPT and LLaMA that reduces their size by 25–36% without additional training or significant loss of accuracy. This is the first approach to use mathematical transformations—specifically, rotations of model weights—to make models more amenable to compression with structured matrices. The study results have been published in ACL Findings 2025. The code is available on GitHub.

 

Have you spotted a typo?
Highlight it, click Ctrl+Enter and send us a message. Thank you for your help!

Publications
  • Books
  • Articles
  • Chapters of books
  • Working papers
  • Report a publication
  • Research at HSE

?

The study of peculiarities of parabens solvation in methanol- and acetone-modified supercritical carbon dioxide by computer simulation

Journal of Supercritical Fluids. 2017. Vol. 126. P. 47–54.
Odintsova E.
Language: English
DOI
Keywords: Molecular dynamics simulation
Similar publications
Finding the Materials Harder than Diamond: Macroscale and Microscale Studies
Сысоэв, Э., Bashirov I., Sychov M. et al., ACS Applied Materials & Interfaces 2025 Vol. 17 No. 22 P. 33108 – 33120
Added: November 12, 2025
The coronavirus spike HR2 domain: an obscure player entering the limelight during membrane fusion?
Aliper E. T., Efremov R., Biochimica et Biophysica Acta - Biomembranes 2025 Vol. 1867 No. 8 Article 184445
The coronavirus spike protein, the key entity effectuating membrane fusion, cannot exist without membraneactive fragments. In addition to fusion peptides, among such domains are HR1 and HR2. Crucial to the spike’s refolding and membrane fusion, they are believed to both interact with each other and bind to the membranes that are merged. To elucidate HR2’s precise role in ...
Added: October 12, 2025
Nanoscale lipid domains determine the dynamic molecular portraits of mixed DOPC/DOPS bilayers in a fluid phase: a computational insight
Veretenenko I. I., Trofimov Y. A., Krylov N. A. et al., Biochimica et Biophysica Acta - Biomembranes 2024 Vol. 1866 No. 7 Article 184376
Lateral heterogeneity, or mosaicity, is a fundamental property inherent to cell membranes that is crucial for their functioning. While microscopic inhomogeneities (e.g. rafts) are easily detected experimentally, lipid domains with nanoscale dimensions (nanoclusters of nanodomains, NDs) resist reliable characterization by instrumental methods. In such a case, important insight can be gained via computer modeling. Here, ...
Added: September 19, 2024
Molecular dynamics simulation of the solvated environment of 18-crown-6 ether in methanol-acetonitrile mixed solvents
Odintsova E., Journal of Molecular Liquids 2021 Vol. 325 P. 115191–0
Added: August 29, 2024
Molecular origin of structural defects in the zinc phthalocyanine film
Odintsova E., Physical Chemistry Chemical Physics 2022 Vol. 24 No. 33 P. 19956–19964
Added: August 29, 2024
Structure of aqueous solutions of lignin treated by sub- and supercritical water: Experiment and simulation
Odintsova E., Journal of Molecular Liquids 2023 Vol. 383 P. 122030–0
Added: August 29, 2024
Insights into the Self-Assembly of Water Reverse Micelles and Solubilization Process in Liquid and Supercritical Solvents: A Molecular Dynamics Study
Darya L. Gurina, Yury A. Budkov, Colloids and Surfaces A: Physicochemical and Engineering Aspects 2023 Vol. 676 Article 132200
This article reports on a full-atomic classical molecular dynamics simulation investigating the self-assembly process of reverse micelles in carbon tetrachloride and supercritical carbon dioxide (scCO2). The study explores the impact of solvent type, surfactant structure (sodium dodecyl sulfate and sodium bis(3,5,5-trimethyl-1-hexyl) sulfosuccinate), water/surfactant ratio, and surfactant concentration on the self-assembly, size, and shape of reverse ...
Added: August 8, 2023
First-principles calculations of the viscosity in multicomponent metallic melts: Al-Cu-Ni as a test case
Kondratyuk N., Ryltsev R., Ankudinov V. et al., Journal of Molecular Liquids 2023 Vol. 380 Article 121751
Calculating viscosity in multicompoinent metallic melts is a challenging task for both classical and ab initio molecular dynamics simulations methods. The former may not to provide enough accuracy and the latter is too resources demanding. Machine learning potentials provide optimal balance between accuracy and computational efficiency and so seem very promising to solve this problem. Here we ...
Added: May 16, 2023
Electronic resonances in expanding non-neutral ultracold plasma
Bronin S. Y., Vikhrov E. V., Saakyan S. et al., Physics of Plasmas 2024 Vol. 31 No. 3 Article 033507
Calculations of the spectrum of eigen oscillations of an inhomogeneous ultracold plasma are presented both in the absence and in the presence of charge imbalance. The collective modes of these plasma oscillations are recorded in experiments as absorption resonances of a radio frequency electric field. It is shown that in the presence of friction of ...
Added: February 13, 2023
A uniquely stable trimeric model of SARS-CoV-2 spike transmembrane domain
Aliper E. T., Krylov Nikolay A., Nolde Dmitry E. et al., International Journal of Molecular Sciences 2022 Vol. 23(16) Article 9221
Understanding fusion mechanisms employed by SARS-CoV-2 spike protein entails realistic transmembrane domain (TMD) models, while no reliable approaches towards predicting the 3D structure of transmembrane (TM) trimers exist. Here, we propose a comprehensive computational framework to model the spike TMD only based on its primary structure. We performed amino acid sequence pattern matching and compared the molecular hydrophobicity potential ...
Added: August 25, 2022
Molecular dynamics study of sucrose aqueous solutions: From solution structure to transport coefficients
Deshchenya V. I., N. D. Kondratyuk, Lankin A. V. et al., Journal of Molecular Liquids 2022 Vol. 367 Article 120456
In this work, we study the applicability of the equilibrium molecular dynamics methods for the prediction of both static and dynamic properties of sucrose aqueous solution for various concentrations and temperatures.  The OPLS-AA force field with 1.14*CM1A charge corrections is used to describe the interactions in the model. We analyze the prediction power of the model against ...
Added: August 9, 2022
Molecular Dynamics of DHHC20 Acyltransferase Suggests Principles of Lipid and Protein Substrate Selectivity
Panina I., Krylov N., Gadalla M. R. et al., International Journal of Molecular Sciences 2022 Vol. 23 No. 9 Article 5091
Lipid modification of viral proteins with fatty acids of different lengths (S-acylation) is crucial for virus pathogenesis. The reaction is catalyzed by members of the DHHC family and proceeds in two steps: the autoacylation is followed by the acyl chain transfer onto protein substrates. The crystal structure of human DHHC20 (hDHHC20), an enzyme involved in ...
Added: June 10, 2022
АТОМИСТИЧЕСКОЕ МОДЕЛИРОВАНИЕ СТРУКТУРНЫХ И ДИНАМИЧЕСКИХ СВОЙСТВ ВОДНЫХ РАСТВОРОВ NACL И NA2SO4 В МЕЖСЛОЕВОМ ПРОСТРАНСТВЕ ЭТТРИНГИТА
Tararushkin E., Pisarev V., Kalinichev A. G., Журнал физической химии 2022 Т. 96 № 4 С. 607–612
The use of a new modification of the ClayFF force field for molecular dynamics modeling of ettringite crystals and interaction of aqueous NaCl and Na2SO4 solutions with their surface shows that the possibility of explicitly taking into account metal–O–H interactions in the system leads to the formation of stronger hydrogen bonds in the crystal structure ...
Added: May 16, 2022
  • About
  • About
  • Key Figures & Facts
  • Sustainability at HSE University
  • Faculties & Departments
  • International Partnerships
  • Faculty & Staff
  • HSE Buildings
  • HSE University for Persons with Disabilities
  • Public Enquiries
  • Studies
  • Admissions
  • Programme Catalogue
  • Undergraduate
  • Graduate
  • Exchange Programmes
  • Summer University
  • Summer Schools
  • Semester in Moscow
  • Business Internship
  • Research
  • International Laboratories
  • Research Centres
  • Research Projects
  • Monitoring Studies
  • Conferences & Seminars
  • Academic Jobs
  • Yasin (April) International Academic Conference on Economic and Social Development
  • Media & Resources
  • Publications by staff
  • HSE Journals
  • Publishing House
  • iq.hse.ru: commentary by HSE experts
  • Library
  • Economic & Social Data Archive
  • Video
  • HSE Repository of Socio-Economic Information
  • HSE1993–2026
  • Contacts
  • Copyright
  • Privacy Policy
  • Site Map
Edit