Search Results - "Uhlík, Filip"

Salt Counterion Valency Controls the Ionization and Morphology of Weak Polyelectrolyte Miktoarm Stars by Nová, Lucie, Uhlík, Filip

“…The properties of weak polyelectrolyte polymer blocks vary as a function of the ionic strength and salt counterion valency. However, the specific…”
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Zeolite (In)Stability under Aqueous or Steaming Conditions by Heard, Christopher James, Grajciar, Lukáš, Uhlík, Filip, Shamzhy, Mariya, Opanasenko, Maksym, Čejka, Jiří, Nachtigall, Petr

“…Zeolites are among the most environmentally friendly materials produced industrially at the Megaton scale. They find numerous commercial applications,…”
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Calculated isomeric populations of Er@C82 by Slanina, Zdeněk, Uhlík, Filip, Hu, Shuaifeng, Akasaka, Takeshi, Lu, Xing, Adamowicz, Ludwik

“…Relative populations of the four energy-lowest IPR (isolated-pentagon-rule) isomers of Er@C 82 under the high-temperature synthetic conditions are computed…”
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Y@C82 metallofullerene: calculated isomeric composition by Slanina, Zdeněk, Uhlík, Filip, Bao, Lipiao, Akasaka, Takeshi, Lu, Xing, Adamowicz, Ludwik

“…Relative populations of the four energy-lowest isolated-pentagon-rule (IPR) isomers of Y@C 82 under the high-temperature synthetic conditions are computed…”
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Phase transition in hydrophobic weak polyelectrolyte gel utilized for water desalination by Prokacheva, Varvara M., Rud, Oleg V., Uhlík, Filip, Borisov, Oleg V.

“…By this article, we continue studying weak polyelectrolyte hydrogels and their application as a desalination agent. We modeled the desalination process as a…”
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Computed stabilization for a giant fullerene endohedral: Y2C2@C1(1660)-C108 by Slanina, Zdeněk, Uhlík, Filip, Pan, Changwang, Akasaka, Takeshi, Lu, Xing, Adamowicz, Ludwik

“…[Display omitted] •A four-atom chain encapsulated into a giant fullerene.•The observed clusterfullerene Y2C2@C1(1660)-C108 is computed.•The observed/computed…”
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Sm@C2v(19138)-C76: A Non-IPR Cage Stabilized by a Divalent Metal Ion by Hao, Yajuan, Feng, Lai, Xu, Wei, Gu, Zhenggen, Hu, Ziqi, Shi, Zujin, Slanina, Zdeněk, Uhlík, Filip

“…Although a non-IPR fullerene cage is common for endohedral cluster fullerenes, it is very rare for conventional endofullerenes M@C2n, probably because of the…”
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La2C2@D5(450)-C100: Calculated High Energy Gain in Encapsulation by Slanina, Zdeněk, Uhlík, Filip, Akasaka, Takeshi, Lu, Xing, Adamowicz, Ludwik

“…The structure and energetics of the clusterfullerene La2C2@D5(450)-C100 are calculated at the B3LYP/6-31G*∼SDD level (including counterpoise correction for the…”
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Cyclic water-trimer encapsulation into D 2 (22)- C 84 fullerene by Slanina, Zdeněk, Uhlík, Filip, Nagase, Shigeru, Akasaka, Takeshi, Lu, Xing, Adamowicz, Ludwik

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Interactions of star-like polyelectrolyte micelles with hydrophobic counterions by Fernandez-Alvarez, Roberto, Nová, Lucie, Uhlík, Filip, Kereïche, Sami, Uchman, Mariusz, Košovan, Peter, Matějíček, Pavel

“…[Display omitted] Hydrophobicity of a counterion has a profound effect on the interaction with polyelectrolytes similar to that of multivalency. Specifically,…”
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A Computational Characterization of CH4@C60 by Slanina, Zdeněk, Uhlík, Filip, Akasaka, Takeshi, Lu, Xing, Adamowicz, Ludwik

“…The recently synthetically prepared endohedral CH4@C60 was characterized here using calculations—namely its structure, energetics, thermodynamics, and…”
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Calculated relative populations for the Eu@C82 isomers by Slanina, Zdeněk, Uhlík, Filip, Bao, Lipiao, Akasaka, Takeshi, Lu, Xing, Adamowicz, Ludwik

“…[Display omitted] •Eu encapsulated into IPR C82 cages.•The three most populated endohedrals from calculations agree with the three observed species.•The…”
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Calculations of the relative populations of Lu@C 82 isomers by Slanina, Zdeněk, Uhlík, Filip, Shen, Wangqiang, Akasaka, Takeshi, Lu, Xing, Adamowicz, Ludwik

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Calculated relative populations for the Eu@C 84 isomers by Slanina, Zdeněk, Uhlík, Filip, Bao, Lipiao, Akasaka, Takeshi, Lu, Xing, Adamowicz, Ludwik

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Eu@C 86 isomers: Calculated relative populations by Slanina, Zdeněk, Uhlík, Filip, Bao, Lipiao, Akasaka, Takeshi, Lu, Xing, Adamowicz, Ludwik

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Calculated relative populations of Sm@C 82 isomers by Slanina, Zdeněk, Uhlík, Filip, Feng, Lai, Adamowicz, Ludwik

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Eu@C72: Computed Comparable Populations of Two Non-IPR Isomers by Slanina, Zdeněk, Uhlík, Filip, Nagase, Shigeru, Akasaka, Takeshi, Adamowicz, Ludwik, Lu, Xing

“…Relative concentrations of six isomeric Eu@C72—one based on the IPR C72cage (i.e., obeying the isolated-pentagon rule, IPR), two cages with a pentagon–pentagon…”
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Calculated relative populations of Sm@C82 isomers by Slanina, Zdeněk, Uhlík, Filip, Feng, Lai, Adamowicz, Ludwik

“…Relative populations of the four observed IPR (isolated-pentagon-rule) isomers of Sm@C 82 are computed using the Gibbs energy derived from partition functions…”
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C60(OH)32 fullerenols: calculated temperature-sensitive isomeric interplay by Slanina, Zdeněk, Uhlík, Filip, Rodríguez-Zavala, Jaime G., Chiang, Long Y., Adamowicz, Ludwik

“…Model quantum chemical calculations are carried out for the relative populations of two low-energy C 60 (OH) 32 isomers at moderate temperatures, consistently…”
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Evaluation of the relative stabilities of two non-IPR isomers of Sm@C76 by Slanina, Zdeněk, Uhlík, Filip, Feng, Lai, Adamowicz, Ludwik

“…Density-functional theory calculations are presented for two low-energy Sm@C 76 isomers with the isolated-pentagon rule (IPR) violating cages. The relative…”
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