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 Найдено в других БД:Каталог книг и продолжающихся изданий (5)Каталог препринтов УрО РАН (1975 г. - ) (1)Нанотехнологии (1)Труды Института высокотемпературной электрохимии УрО РАН (2)Труды сотрудников Института органического синтеза УрО РАН (10)Труды сотрудников Института химии твердого тела УрО РАН (29)Расплавы (2)Публикации Чарушина В.Н. (1)
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Общее количество найденных документов : 76
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1.
Инвентарный номер: нет.
   
   A 10


   
    A computer study of the absorption of infrared radiation by systems of molecular clusters [Текст] / A. N. Novruzov, V. N. Chukanov, O. R. Rakhmanova, A. E. Galashev // High Temperature. - 2006. - Vol. 44, № 6. - С. 932-940
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR CLASTERS
Аннотация: The method of molecular dynamics is used to investigate the process of absorption of N2O and CH4 molecules by water clusters and to determine the frequency spectra of permittivity for systems consisting of clusters mixed in different ratios, namely, (H2O)n, (N2O)i(H2O)10, and (CH4)i(H2O)10. IR-radiation absorption spectra for these systems are calculated and analyzed; the radiation power scattered by these systems and the tangent of dielectric loss angle are determined. The inclusion of anharmonicity of phonon oscillation makes it possible to explain the origin of characteristic frequencies appearing in IR spectra of mixtures of cluster systems. The capture of molecules of greenhouse gases by an ultradisperse aqueous medium affects the ability of this medium to absorb terrestrial radiation, i.e., reduces the greenhouse effect.

\\\\Expert2\\NBO\\High Temperature\\2006, v.44, p.932.pdf
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2.
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   A 10


   
    A computer study of the absorption of infrared radiation by systems of molecular clusters [Текст] / A. N. Novruzov, V. N. Chukanov, O. R. Rakhmanova, A. E. Galashev // High Temperature. - 2006. - Vol. 44, № 6. - С. 932-940
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR CLASTERS
Аннотация: The method of molecular dynamics is used to investigate the process of absorption of N2O and CH4 molecules by water clusters and to determine the frequency spectra of permittivity for systems consisting of clusters mixed in different ratios, namely, (H2O)n, (N2O)i(H2O)10, and (CH4)i(H2O)10. IR-radiation absorption spectra for these systems are calculated and analyzed; the radiation power scattered by these systems and the tangent of dielectric loss angle are determined. The inclusion of anharmonicity of phonon oscillation makes it possible to explain the origin of characteristic frequencies appearing in IR spectra of mixtures of cluster systems. The capture of molecules of greenhouse gases by an ultradisperse aqueous medium affects the ability of this medium to absorb terrestrial radiation, i.e., reduces the greenhouse effect.

\\\\Expert2\\NBO\\High Temperature\\2006, v.44, p.932.pdf
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3.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Application of Molecular Dynamic Simulation of Water Clusters with CO and CO2 Molecules to Binary Nucleation Problems / A. E. Galashev, V. N. Chukanov, G. I. Pozharskaya // Journal of Structural Chemistry. - 2002. - Vol. 43, № 3. - С. 449-457 : рис.
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
GLOBAL CLUSTER GEOMETRY OPTIMIZATION -- THERMODYNAMIC PROPERTIES -- CLUSTERS

\\\\Expert2\\NBO\\Journal of Structural Chemistry\\2002, V. 43, N 3, p.449.pdf
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4.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Application of Molecular Dynamic Simulation of Water Clusters with CO and CO2 Molecules to Binary Nucleation Problems / A. E. Galashev, V. N. Chukanov, G. I. Pozharskaya // Journal of Structural Chemistry. - 2002. - Vol. 43, № 3. - С. 449-457 : рис.
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
GLOBAL CLUSTER GEOMETRY OPTIMIZATION -- THERMODYNAMIC PROPERTIES -- CLUSTERS

\\\\Expert2\\NBO\\Journal of Structural Chemistry\\2002, V. 43, N 3, p.449.pdf
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5.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Atomic dynamics and the size of metal clusters [] : a computer experiment / A. E. Galashev // Surface (Russia). - 1997. - N2. - С. 5-13
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
DYNAMICS ATOMIC -- CLUSTERS METAL -- Na -- Al -- Pb -- CRYSTAL
Аннотация: A computer study of atomic dynamics of metal clusters Na229, Al201 and Pb201 whose intial packing corresponded to extended crystals was carried out. The change of mobility in the radial direction of clusters was inverstigated. A reduction in lattice parameters of clusters Al201, Pb201 and some increase of the size of cluster Na229 have been found

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6.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Atomic dynamics and the size of metal clusters [] : a computer experiment / A. E. Galashev // Surface (Russia). - 1997. - N2. - С. 5-13
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
DYNAMICS ATOMIC -- CLUSTERS METAL -- Na -- Al -- Pb -- CRYSTAL
Аннотация: A computer study of atomic dynamics of metal clusters Na229, Al201 and Pb201 whose intial packing corresponded to extended crystals was carried out. The change of mobility in the radial direction of clusters was inverstigated. A reduction in lattice parameters of clusters Al201, Pb201 and some increase of the size of cluster Na229 have been found

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7.
Инвентарный номер: нет.
   
   S 34


    Schmelzer, J. W. P.
    Classical and generalized Gibbs' approaches and the work of critical cluster formation in nucleation theory [Electronic resource] / J. W. P. Schmelzer, G. Sh. Boltachev, V. G. Baidakov // Journal of Chemical Physics. - 2006. - Vol. 124, № 19. - P194503/1-194503/18
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CLUSTERS
Аннотация: In the theoretical interpretation of the kinetics of first-order phase transitions, thermodynamic concepts developed long ago by Gibbs are widely employed giving some basic qualitative insights into these processes. However, from a quantitative point of view, the results of such analysis, based on the classical Gibbs approach and involving in addition the capillarity approximation, are often not satisfactory. Some progress can be reached here by the van der Waals and more advanced density functional methods of description of thermodynamically heterogeneous systems having, however, its limitations in application to the interpretation of experimental data as well. Moreover, both mentioned theories—Gibbs’ and density functional approaches—lead to partly contradicting each other’s results. As shown in preceding papers, by generalizing Gibbs’ approach, existing deficiencies and internal contradictions of these two well-established theories can be removed and a new generally applicable tool for the interpretation of phase formation processes can be developed. In the present analysis, a comparative analysis of the basic assumptions and predictions of the classical and the generalized Gibbs approaches is given. It is shown, in particular, that—interpreted in terms of the generalized Gibbs approach—the critical cluster as determined via the classical Gibbs approach corresponds not to a saddle but to a ridge point of the appropriate thermodynamic potential hypersurface. By this reason, the classical Gibbs approach (involving the classical capillarity approximation) overestimates as a rule the work of critical cluster formation in nucleation theory and, in general, considerably.

\\\\Expert2\\NBO\\Journal of Chemical Physics\\2006, v.124, p.194503.pdf
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8.
Инвентарный номер: нет.
   
   S 34


    Schmelzer, J. W. P.
    Classical and generalized Gibbs' approaches and the work of critical cluster formation in nucleation theory [Electronic resource] / J. W. P. Schmelzer, G. Sh. Boltachev, V. G. Baidakov // Journal of Chemical Physics. - 2006. - Vol. 124, № 19. - P194503/1-194503/18
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CLUSTERS
Аннотация: In the theoretical interpretation of the kinetics of first-order phase transitions, thermodynamic concepts developed long ago by Gibbs are widely employed giving some basic qualitative insights into these processes. However, from a quantitative point of view, the results of such analysis, based on the classical Gibbs approach and involving in addition the capillarity approximation, are often not satisfactory. Some progress can be reached here by the van der Waals and more advanced density functional methods of description of thermodynamically heterogeneous systems having, however, its limitations in application to the interpretation of experimental data as well. Moreover, both mentioned theories—Gibbs’ and density functional approaches—lead to partly contradicting each other’s results. As shown in preceding papers, by generalizing Gibbs’ approach, existing deficiencies and internal contradictions of these two well-established theories can be removed and a new generally applicable tool for the interpretation of phase formation processes can be developed. In the present analysis, a comparative analysis of the basic assumptions and predictions of the classical and the generalized Gibbs approaches is given. It is shown, in particular, that—interpreted in terms of the generalized Gibbs approach—the critical cluster as determined via the classical Gibbs approach corresponds not to a saddle but to a ridge point of the appropriate thermodynamic potential hypersurface. By this reason, the classical Gibbs approach (involving the classical capillarity approximation) overestimates as a rule the work of critical cluster formation in nucleation theory and, in general, considerably.

\\\\Expert2\\NBO\\Journal of Chemical Physics\\2006, v.124, p.194503.pdf
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9.
Инвентарный номер: нет.
   
   S 34


    Schmelzer, J. W. P.
    Comment on “Multicomponent nucleation: Thermodynamically consistent description of the nucleation work” / J. W. P. Schmelzer, V. G. Baidakov // Journal of Chemical Physics. - 2004. - Vol.121, №3. - С. 1644-1645
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
THERMODYNAMICALLY CONSISTENT -- NUCLEATIONS -- CRITICAL CLUSTER
Аннотация: In the above cited paper, Kashchiev extends the “thermodynamically consistent” description of nucleation work to phase formation processes in multicomponent systems. It is claimed that this approach is generally applicable widely independent on the kind of phase transformation considered. In contrast to this statement, it is shown in our Comment that Kashchiev’s approach is theoretically not well founded. It contains, in addition, a number of assumptions, which are not generally fulfilled. Because of this his method cannot give, in general, a satisfactory determination of the work of critical cluster formation in nucleation theory. An experimental example is given verifying our

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10.
Инвентарный номер: нет.
   
   S 34


    Schmelzer, J. W. P.
    Comment on “Multicomponent nucleation: Thermodynamically consistent description of the nucleation work” / J. W. P. Schmelzer, V. G. Baidakov // Journal of Chemical Physics. - 2004. - Vol.121, №3. - С. 1644-1645
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
THERMODYNAMICALLY CONSISTENT -- NUCLEATIONS -- CRITICAL CLUSTER
Аннотация: In the above cited paper, Kashchiev extends the “thermodynamically consistent” description of nucleation work to phase formation processes in multicomponent systems. It is claimed that this approach is generally applicable widely independent on the kind of phase transformation considered. In contrast to this statement, it is shown in our Comment that Kashchiev’s approach is theoretically not well founded. It contains, in addition, a number of assumptions, which are not generally fulfilled. Because of this his method cannot give, in general, a satisfactory determination of the work of critical cluster formation in nucleation theory. An experimental example is given verifying our

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11.
Инвентарный номер: нет.
   
   B 16


    Baidakov, V. G.
    Comparison of Different Approaches to the Determination of the Work of Critical Cluster Formation / V. G. Baidakov, G. Sh. Boltachev, J. W. P. Schmelzer // Journal of Colloid and Interface Sience. - 2000. - Vol. 231, № 2. - С. 312-321
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CRITICAL CLUSTER -- GIBBS' METHOD -- NUCLEATION RATES
Аннотация: A comparative analysis of the results of determination of the work of critical cluster formation in nucleation theory for three different methods of evaluation—Gibbs' method, the van der Waals-Cahn and Hilliard, and a newly developed modified Gibbs' approach—is given. As a model system for comparison, regular solutions are chosen. In addition to the work of critical cluster formation, the composition of the critical clusters, their characteristic sizes and the values of the surface tension are determined in dependence on the initial supersaturation in the system or, equivalently, on the size of the critical clusters. It is found, in particular, that, for regular solutions, Tolman's equation cannot serve as a first approximation for the description of the curvature dependence of the surface tension even for large cluster sizes and an alternative formula is developed. It is shown that the latter two mentioned methods of determination of the work of critical cluster formation (the van der Waals-Cahn and Hilliard and the modified Gibbs' approach) lead—at least for the model system considered—to qualitatively and partly quantitatively equivalent results. Nevertheless, differences remain which may lead to quantitative deviations when applied to the determination of the steady-state nucleation rates. The possible origin of such deviations is discussed and some further directions of analysis are anticipated

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12.
Инвентарный номер: нет.
   
   B 16


    Baidakov, V. G.
    Comparison of Different Approaches to the Determination of the Work of Critical Cluster Formation / V. G. Baidakov, G. Sh. Boltachev, J. W. P. Schmelzer // Journal of Colloid and Interface Sience. - 2000. - Vol. 231, № 2. - С. 312-321
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CRITICAL CLUSTER -- GIBBS' METHOD -- NUCLEATION RATES
Аннотация: A comparative analysis of the results of determination of the work of critical cluster formation in nucleation theory for three different methods of evaluation—Gibbs' method, the van der Waals-Cahn and Hilliard, and a newly developed modified Gibbs' approach—is given. As a model system for comparison, regular solutions are chosen. In addition to the work of critical cluster formation, the composition of the critical clusters, their characteristic sizes and the values of the surface tension are determined in dependence on the initial supersaturation in the system or, equivalently, on the size of the critical clusters. It is found, in particular, that, for regular solutions, Tolman's equation cannot serve as a first approximation for the description of the curvature dependence of the surface tension even for large cluster sizes and an alternative formula is developed. It is shown that the latter two mentioned methods of determination of the work of critical cluster formation (the van der Waals-Cahn and Hilliard and the modified Gibbs' approach) lead—at least for the model system considered—to qualitatively and partly quantitatively equivalent results. Nevertheless, differences remain which may lead to quantitative deviations when applied to the determination of the steady-state nucleation rates. The possible origin of such deviations is discussed and some further directions of analysis are anticipated

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13.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Computational study of interaction of bromine ions with clusters (O2)6(H2O)50 and (O3)6(H2O)50 [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // High Temperature. - 2011. - Vol.49, №4. - P528-538
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
FLEXIBLE MOLECULES -- IR SPECTRUM -- MOLECULAR DYNAMICS
Аннотация: Abstract-Interaction of bromine ions with water clusters that have absorbed the molecules of oxygen and ozone is studied using a molecular-dynamics simulation of flexible molecules. The cases of location of Br-ions on the surface and in the bulk of the cluster are described. Water clusters with ozone molecules remain stable during their interaction with the Br - ions, while oxygen molecules are found to evaporate from the cluster when Br - ions appear in its bulk. In the presence of Br - ions, the infrared spectra of systems with O 3 molecules are observed to be intensified. The intensities of the IR spectra with O 2 molecules may both increase and decrease depending on the arrangement of the Br - ions. The Raman spectra are sensitive to the appearance of Br - ions only for systems that contain oxygen molecules. As a result of interaction with the Br-ions, the power of IR radiation emitted by the clusters can not only increase, but also decrease

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14.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Computational study of interaction of bromine ions with clusters (O2)6(H2O)50 and (O3)6(H2O)50 [Электронный ресурс] / A. E. Galashev, O. R. Rakhmanova, O. A. Novruzova // High Temperature. - 2011. - Vol.49, №4. - P528-538
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
FLEXIBLE MOLECULES -- IR SPECTRUM -- MOLECULAR DYNAMICS
Аннотация: Abstract-Interaction of bromine ions with water clusters that have absorbed the molecules of oxygen and ozone is studied using a molecular-dynamics simulation of flexible molecules. The cases of location of Br-ions on the surface and in the bulk of the cluster are described. Water clusters with ozone molecules remain stable during their interaction with the Br - ions, while oxygen molecules are found to evaporate from the cluster when Br - ions appear in its bulk. In the presence of Br - ions, the infrared spectra of systems with O 3 molecules are observed to be intensified. The intensities of the IR spectra with O 2 molecules may both increase and decrease depending on the arrangement of the Br - ions. The Raman spectra are sensitive to the appearance of Br - ions only for systems that contain oxygen molecules. As a result of interaction with the Br-ions, the power of IR radiation emitted by the clusters can not only increase, but also decrease

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15.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Computer investigation of the structure of Si73 clusters surrounded by hydrogen [Текст] / A. E. Galashev, I. A. Izmodenov // Glass Physics and Chemistry. - 2008. - Vol. 34, № 2. - С. 173-181
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
HYDROGEN
Аннотация: The stabilization of the structure of Si73 clusters that are surrounded by 60 hydrogen atoms and subjected to seventeenfold stepwise heating from 35 to 1560 K (in steps of ?90 K) is investigated using the molecular dynamics method. The analysis is performed for clusters of three types, i.e., a particle assembled from an icosahedron and a fullerene, a nanocrystal, and a particle with a random atomic packing. In all cases, an increase in the temperature in the course of heating is accompanied by evaporation of a Si atom from the clusters and an increase in the size of silicon particles. The temperature of detachment of Si atoms from clusters is lowest for the cluster with a random atomic packing and highest for the nanocrystal. The nanoassembled particle has the most stable number (close to four) of Si-Si bonds per atom over the entire temperature range 35 ? T ? 1560 K. For each type of Si73 clusters, the mean length of the Si-Si bond decreases with an increase in the temperature. According to the radial distribution functions, the Si73 clusters have different structures even at the temperature T = 1560 K. The distributions of bond angles reflect the presence of fourfold symmetry elements in the nanoassembled cluster and the nanocrystal. The relative depth of “penetration” of hydrogen atoms into the cluster is largest for the nanocrystal and smallest for the nanoassembled nanoparticle. The largest number of hydrogen atoms is “adsorbed” on the particle with a random atomic packing.

\\\\Expert2\\NBO\\Glass Physics and Chemistry\\2008, v. 34, N 2, p.173.pdf
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16.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Computer investigation of the structure of Si73 clusters surrounded by hydrogen [Текст] / A. E. Galashev, I. A. Izmodenov // Glass Physics and Chemistry. - 2008. - Vol. 34, № 2. - С. 173-181
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
HYDROGEN
Аннотация: The stabilization of the structure of Si73 clusters that are surrounded by 60 hydrogen atoms and subjected to seventeenfold stepwise heating from 35 to 1560 K (in steps of ?90 K) is investigated using the molecular dynamics method. The analysis is performed for clusters of three types, i.e., a particle assembled from an icosahedron and a fullerene, a nanocrystal, and a particle with a random atomic packing. In all cases, an increase in the temperature in the course of heating is accompanied by evaporation of a Si atom from the clusters and an increase in the size of silicon particles. The temperature of detachment of Si atoms from clusters is lowest for the cluster with a random atomic packing and highest for the nanocrystal. The nanoassembled particle has the most stable number (close to four) of Si-Si bonds per atom over the entire temperature range 35 ? T ? 1560 K. For each type of Si73 clusters, the mean length of the Si-Si bond decreases with an increase in the temperature. According to the radial distribution functions, the Si73 clusters have different structures even at the temperature T = 1560 K. The distributions of bond angles reflect the presence of fourfold symmetry elements in the nanoassembled cluster and the nanocrystal. The relative depth of “penetration” of hydrogen atoms into the cluster is largest for the nanocrystal and smallest for the nanoassembled nanoparticle. The largest number of hydrogen atoms is “adsorbed” on the particle with a random atomic packing.

\\\\Expert2\\NBO\\Glass Physics and Chemistry\\2008, v. 34, N 2, p.173.pdf
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17.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Computer Simulation of the Absorption of CO2 Molecules by Water Cluster: 1. The Stability / A. E. Galashev, O. R. Rakhmanova, V. N. Chukanov // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2005. - Vol. 67, № 3. - С. 271-277
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CLUSTERS -- MOLECULAR DYNAMICS METHOD -- DIELECTRIC PERTURBATIONS

\\\\Expert2\\NBO\\Colloid Journal\\2005, V.67, N3,271.pdf
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18.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Computer Simulation of the Absorption of CO2 Molecules by Water Cluster: 1. The Stability / A. E. Galashev, O. R. Rakhmanova, V. N. Chukanov // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2005. - Vol. 67, № 3. - С. 271-277
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CLUSTERS -- MOLECULAR DYNAMICS METHOD -- DIELECTRIC PERTURBATIONS

\\\\Expert2\\NBO\\Colloid Journal\\2005, V.67, N3,271.pdf
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19.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Computer Simulation of the Absorption of CO2 Molecules by Water Cluster: 2. The Microstructure / A. E. Galashev, O. R. Rakhmanova, V. N. Chukanov // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2005. - Vol. 67, № 3. - С. 278-284
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR DYNAMICS METHOD -- CLUSTERS -- VORONOI POLYHEDRA

\\\\Expert2\\NBO\\Colloid Journal\\2005, V.67, N3,278.pdf
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20.
Инвентарный номер: нет.
   
   G 15


    Galashev, A. E.
    Computer Simulation of the Absorption of CO2 Molecules by Water Cluster: 2. The Microstructure / A. E. Galashev, O. R. Rakhmanova, V. N. Chukanov // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2005. - Vol. 67, № 3. - С. 278-284
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR DYNAMICS METHOD -- CLUSTERS -- VORONOI POLYHEDRA

\\\\Expert2\\NBO\\Colloid Journal\\2005, V.67, N3,278.pdf
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