A coarse-grained model based on core-oftened potentials for anomalous polymers.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 999, doi. 10.1007/s12039-017-1311-5
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- Publication type:
- Article
Works matching IS 09743626 AND DT 2017 AND VI 129 AND IP 7
Results: 30
1
2
A model with charges and polarizability for CS in an ionic liquid.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 883, doi. 10.1007/s12039-017-1243-0
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- Publication type:
- Article
3
Controlling the quantum rotational dynamics of a driven planar rotor by rebuilding barriers in the classical phase space.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 1005, doi. 10.1007/s12039-017-1312-4
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- Publication type:
- Article
4
Molecular Dynamics Investigation of Efficient SO Absorption by Anion-Functionalized Ionic Liquids.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 859, doi. 10.1007/s12039-017-1236-z
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- Publication type:
- Article
5
Breakdown of universal Lindemann criterion in the melting of Lennard-Jones polydisperse solids.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 833, doi. 10.1007/s12039-017-1245-y
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- Publication type:
- Article
6
Size and Structure of Cytochrome-c bound to Gold nano-clusters: Effect of Ethanol.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 841, doi. 10.1007/s12039-017-1239-9
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- Publication type:
- Article
7
Validity of the Rosenfeld relationship: A comparative study of the network forming NTW model and other simple liquids.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 793, doi. 10.1007/s12039-017-1249-7
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- Publication type:
- Article
8
Trajectories of Brownian particles with space-correlated noise.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 983, doi. 10.1007/s12039-017-1256-8
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- Publication type:
- Article
9
Nanoclusters of Cyanuric Acid.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 873, doi. 10.1007/s12039-017-1259-5
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- Publication type:
- Article
10
Microstructures and their lifetimes in acetamide/electrolyte deep eutectics: anion dependence.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 939, doi. 10.1007/s12039-017-1263-9
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- Publication type:
- Article
11
Stabilisation of the [6]-prismane structure by silicon substitution.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 911, doi. 10.1007/s12039-017-1264-8
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- Publication type:
- Article
12
Unfolding intermediates of the mutant His-107-Tyr of human carbonic anhydrase II.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 1031, doi. 10.1007/s12039-017-1279-1
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- Publication type:
- Article
13
The dynamic behavior of the exohedral transition metal complexes of $$\mathrm{B}_{40}: {\upeta}^{6}$$ - and $${\upeta}^{7}$$ - $$\mathrm{B}_{40}\hbox {Cr(CO)}_{3}$$ and $$\hbox {Cr(CO)}_{3}$$ - $${\upeta}^{7}$$ - $$\hbox {B}_{40}$$ - $${\upeta}^{7}$$ - $$\hbox {Cr(CO)}_{3}$$
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 1061, doi. 10.1007/s12039-017-1281-7
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- Publication type:
- Article
14
Role of solvation structure in the shuttling of the hydrated excess proton.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 1045, doi. 10.1007/s12039-017-1283-5
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- Publication type:
- Article
15
Facile charge transport in $$\hbox {FeN}_{\mathrm{x}}/\hbox {Mo}_{2}\hbox {N/CNT}$$ nanocomposites for efficient hydrogen evolution reactions.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 989, doi. 10.1007/s12039-017-1302-6
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- Publication type:
- Article
16
On the origin of spurious errors in many-body expansion for water cluster.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 1053, doi. 10.1007/s12039-017-1303-5
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- Publication type:
- Article
17
A computational investigation of the red and blue shifts in hydrogen bonded systems.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 975, doi. 10.1007/s12039-017-1304-4
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- Publication type:
- Article
18
Excess vibrational modes of a crystal in an external non-affine field.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 891, doi. 10.1007/s12039-017-1305-3
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- Publication type:
- Article
19
In silico studies of the early stages of aggregation of A $$\beta _{42}$$ peptides.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 899, doi. 10.1007/s12039-017-1306-2
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- Publication type:
- Article
20
Density-scaling exponents and virial potential-energy correlation coefficients for the (2 n, n) Lennard-Jones system.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 919, doi. 10.1007/s12039-017-1307-1
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- Publication type:
- Article
21
Diffusing diffusivity: a new derivation and comparison with simulations.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 929, doi. 10.1007/s12039-017-1308-0
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- Publication type:
- Article
22
A comparative study of the performance of some density functionals for vibronic spectra.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 953, doi. 10.1007/s12039-017-1309-z
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- Publication type:
- Article
23
A molecular dynamics calculation of solid phase of malonic acid: role of hydrogen-bond chains and the elastic constants.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 963, doi. 10.1007/s12039-017-1310-6
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- Publication type:
- Article
24
Vibrational echo spectral observables and frequency fluctuations of hydration shell water around a fluoride ion from first principles simulations.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 1069, doi. 10.1007/s12039-017-1313-3
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- Publication type:
- Article
25
A free energy study of the liquid-liquid phase transition of the Jagla two-scale potential.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 801, doi. 10.1007/s12039-017-1315-1
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- Publication type:
- Article
26
Density dependence of relaxation dynamics in glass formers, and the dependence of their fragility on the softness of inter-particle interactions.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 1081, doi. 10.1007/s12039-017-1314-2
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- Publication type:
- Article
27
Comparison of coarse-grained (MARTINI) and atomistic molecular dynamics simulations of $$\alpha $$ and $$\beta $$ toxin nanopores in lipid membranes.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 1017, doi. 10.1007/s12039-017-1316-0
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- Publication type:
- Article
28
Connecting diffusion and entropy of bulk water at the single particle level.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 825, doi. 10.1007/s12039-017-1317-z
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29
Preface.
- Published in:
- 2017
- By:
- Publication type:
- Editorial
30
Modeling of 1-D Nanowires and analyzing their Hydrogen and Noble Gas Binding Ability.
- Published in:
- Journal of Chemical Sciences, 2017, v. 129, n. 7, p. 849, doi. 10.1007/s12039-017-1232-3
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- Publication type:
- Article