2 article(s) from Khalatur, Pavel G
(a) Nafion chain. (b) Nafion sulfonated monomer.
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(a) Fragment of a Nafion chain with sulfonic acid groups in dissociated state. The side chains are ...
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Typical structures predicted by fully atomistic molecular dynamics simulations for hydrated Nafion ...
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Partial structure factors, S(q), of the water phase (red line) calculated for (a) the 524,864-atom ...
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Ordered bicontinuous double diamond structure (space group 224), which contains two separate, conne...
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(a) Atomistic representation of the 524,864-atom system and (b) the isodensity surface that demonst...
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The potential of mean force, W+–(r), and the energetic and entropic contributions, ΔU and –TΔS, to W...
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The surfaces (a) ΔU(r,T) and (b) –TΔS(r,T) calculated for the region 2.2 < r < 6 Å via the separati...
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Spectral densities of (a) the hindered translational motions of individual cations and (b) the coll...
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Model of the ion-conducting channel studied by quantum molecular dynamics. The initial configuratio...
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Snapshot of the water-containing Nafion structure obtained after the 200 ps QMD simulation at 298 K...
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(a) Pair correlation functions, gOH(r), for the oxygen atoms of the SO3 groups and any proton, at λ...
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Sequence of snapshots from the QMD simulation of the ion-conducting nanochannel at different time p...
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A 5-ps section of a QMD trajectory showing the change in the relative content of different hydrated...
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(a) Normalized time autocorrelation functions for the processes [A](t), where A denotes H3O+, H5O2+...
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The Gs(r,t) correlation function is the time-dependent conditional probability density that a parti...
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Beilstein J. Nanotechnol. 2013, 4, 567–587, doi:10.3762/bjnano.4.65
Various morphological organization examples of fibrillar aggregates that can be formed by polymer b...
Synthesis of quaterthiophene-β-sheet-peptide hybrid 1 ; (i) Hg(II)OAc2, CHCl3, 0 °C → r.t., 14 h; I2...
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Synthesis of quaterthiophene-β-sheet-peptide hybrid 6 ; (i) POCl3, DMF, dichloroethane, reflux, 3 h...
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The A–B–A-type hybrid 1 in the deprotected, but still kinked, form 1'.
AFM height images of hybrid 1' on mica from a 1:1 DCM/MeOH solution; a) left: Network of fibers aft...
AFM images of the switched PEO–peptide–quaterthiophene–peptide–PEO compound 1 .
A–B system 6' in deprotected, but still kinked, form.
AFM height images of 6' on mica from a 1:1 DCM/MeOH solution. a) left: Image of fibers obtained aft...
AFM height and amplitude images of fully switched PEO–peptide–quaterthiophene 6 on mica . a) left: ...
Calculated minimum energy conformation of oligothiophene–oligopeptide hybrid 1' in the three Cartes...
a) Schematic representation of hybrid 1. Black coils: PEO chains, green arrow: Peptide strand; yell...
Model for the self-assembly of hybrid 6', based on the theoretically calculated conformation of 6' ...
Theoretical analysis workflow (see text).
Constructed periodic crystalline cells for (a) antiparallel and (b) parallel arrangement of peptide...
Possible options for the arrangement of β-sheets in a cross-β motif. Two identical sheets can be cl...
Schematic representations of constructed double-layer periodic arrangements from the hybrid molecul...
Snapshots of four different types of fibrils at the initial conformation (a1, b1, c1, d1) and after...
Beilstein J. Nanotechnol. 2011, 2, 525–544, doi:10.3762/bjnano.2.57
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