Zobrazeno 1 - 10
of 19
pro vyhledávání: '"Mikhail V. Kirov"'
Publikováno v:
Chemical Physics. 572:111947
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e0ac4e353430a6ab5f1f2faaa7678927
https://doi.org/10.1016/j.chemphys.2023.111947
https://doi.org/10.1016/j.chemphys.2023.111947
Publikováno v:
The Journal of chemical physics. 157(9)
We provide a detailed study of hydrogen bonding arrangements, relative stability, residual entropy, and an analysis of the many-body effects in the (H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::41d3f1f49a2bedc656973012d9295d89
https://pubmed.ncbi.nlm.nih.gov/36075713
https://pubmed.ncbi.nlm.nih.gov/36075713
Autor:
Mikhail V. Kirov
Publikováno v:
The Journal of Physical Chemistry A. 124:4463-4470
In ice and other icelike systems, the structural variety of tetrahedrally coordinated systems increases strongly due to proton disorder. Configurations that differ from each other only by the arrangement of hydrogen atoms (protons) in hydrogen bonds
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d724da5eb6247f4587999b79dbda67b4
https://doi.org/10.1021/acs.jpca.0c02835
https://doi.org/10.1021/acs.jpca.0c02835
Publikováno v:
Journal of Molecular Modeling. 27
The ability to form numerous crystalline modifications of ice and gas hydrate frameworks is a characteristic feature of water. In fact, this structural variety is much wider due to the proton disorder. Configurations with different arrangements of hy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28c88f73748cb9728449856eabe45824
https://doi.org/10.1007/s00894-021-04996-7
https://doi.org/10.1007/s00894-021-04996-7
Publikováno v:
Journal of molecular modeling. 27(12)
The ability to form numerous crystalline modifications of ice and gas hydrate frameworks is a characteristic feature of water. In fact, this structural variety is much wider due to the proton disorder. Configurations with different arrangements of hy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::24b01a3b1b120ae080e972acd056102a
https://pubmed.ncbi.nlm.nih.gov/34850292
https://pubmed.ncbi.nlm.nih.gov/34850292
Autor:
Mikhail V. Kirov
Publikováno v:
Fullerenes, Nanotubes and Carbon Nanostructures. 27:333-343
We present a complete list of three-dimensional structures corresponding to all cubic polyhedral graphs with the number of vertices up to 24, which have only square, pentagonal and hexagonal cycles...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a80cf6cfbf87998520104ef3aa3b6655
https://doi.org/10.1080/1536383x.2019.1574762
https://doi.org/10.1080/1536383x.2019.1574762
Publikováno v:
The Journal of Chemical Physics. 157:094301
We provide a detailed study of hydrogen bonding arrangements, relative stability, residual entropy, and an analysis of the many-body effects in the (H2O)20 (D-cage), (H2O)24 (T-cage), and (H2O)28 (H-cage) hollow cages making up structures I (sI) and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7c791c54b725c81422972b0fc8ece6c1
https://doi.org/10.1063/5.0095335
https://doi.org/10.1063/5.0095335
Autor:
Mikhail V. Kirov
Publikováno v:
Journal of Mathematical Chemistry. 57:516-532
Polyhedral water clusters are characterized by exponential proton disorder and a complex molecular interaction. Nevertheless, a simple theory has been developed for these systems. It allows predicting classes of the most stable proton configurations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dbd2b328c74345850848911d865dacc9
https://doi.org/10.1007/s10910-018-0962-x
https://doi.org/10.1007/s10910-018-0962-x
Autor:
Mikhail V. Kirov
Publikováno v:
Physica A: Statistical Mechanics and its Applications. 492:2046-2055
The investigation of the properties of nanoconfined systems is one of the most rapidly developing scientific fields. Recently it has been established that water monolayer between two graphene sheets forms square ice. Because of the energetic disadvan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8ae56b4f709c8e435f5215342403ddaf
https://doi.org/10.1016/j.physa.2017.11.122
https://doi.org/10.1016/j.physa.2017.11.122
Publikováno v:
Molecular Simulation. 44:358-363
The total interaction energies for a large number of water proton configurations in the unit cell of hydrate structure I consisting of 46 molecules are compared for qualitatively different water models, such as SPC/E, TIP4P, TIP5P, TIP 3f and AMOEBA.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9c330bb84eda266b154f15931085830f
https://doi.org/10.1080/08927022.2017.1383990
https://doi.org/10.1080/08927022.2017.1383990