Results 31 to 40 of about 99,790 (313)
Kamlet–Taft Solvation Parameters of Solvate Ionic Liquids
ChemPhysChem, 2016 AbstractThe Kamlet–Taft solvent parameters of solvate ionic liquids (SILs) prepared from lithium salts with glyme and glycol ligands are determined. The dipolarity/polarisibilities (π*) are high, similar to those found in conventional ionic liquids. The H‐bond basicities (β) depend strongly on the anion.
Dr Andrew Dolan +3 more
openaire +4 more sources
Influence of the solvent on the stability of bis(terpyridine) structures on graphite
Beilstein Journal of Nanotechnology, 2013 The effect of solvation on the adsorption of organic molecules on graphite at room temperature has been addressed with force-field molecular dynamics simulations.
Daniela Künzel, Axel Groß
doaj +1 more source
Frontiers in Molecular Biosciences, 2018 The relevance of water molecules for the recognition and the interaction of biomolecules is widely appreciated. In this paper we address the role that water molecules associated to protein complexes play for the functional relevance of residues by ...
Guillaume Brysbaert +2 more
doaj +1 more source
Aqueous titanium redox flow batteries—State-of-the-art and future potential
Frontiers in Energy Research, 2022 Market-driven deployment of inexpensive (but intermittent) renewable energy sources, such as wind and solar, in the electric power grid necessitates grid-stabilization through energy storage systems Redox flow batteries (RFBs), with their rated power and
Sheikh Imran Uddin Ahmed +5 more
doaj +1 more source
Cyclolinopeptide A methanol solvate [PDF]
Acta Crystallographica Section E Structure Reports Online, 2009 Crystals of the title compound, C(57)H(85)N(9)O(9)·CH(4)O, the methanol solvate of a nine peptide polypeptide, cyclo-(Pro-Pro-Phe-Phe-Leu-Ile-Ile-Leu-Val), were obtained after separation of the cyclic peptide from flax oil. The cyclo-linopeptide A (CLP-A) mol-ecules are linked in chains along the a axis by N-H⋯O hydrogen bonds.
J. Wilson Quail +3 more
openaire +3 more sources
Pressure dependence of solvation of non-polar solute in simple model of water
Condensed Matter Physics, 2021 We modelled the aqueous solvation of a nonpolar solute as a function of the radius, temperature and pressure. In this study a simple two-dimensional Mercedes-Benz (MB) water model was used in NPT Monte Carlo simulations.
T. Urbic
doaj +1 more source
Wavelet formulation of the polarizable continuum model. II. Use of piecewise bilinear boundary elements [PDF]
, 2015 The simplicity of dielectric continuum models has made them a standard tool in almost any Quantum Chemistry (QC) package. Despite being intuitive from a physical point of view, the actual electrostatic problem at the cavity boundary is challenging: the ...
Simen Sommerfelt Reine +18 more
core +1 more source
DFT-analysis of protolytic equivalents of 5-(aryl)-4-(methyl,amino)-1,2,4-triazole-3(2H)-thione
Aktualʹnì Pitannâ Farmacevtičnoï ì Medičnoï Nauki ta Praktiki, 2022 The use of modern computer methods in aspects of quantum chemistry and systematic analysis of their results give an idea of the reactivity of organic compounds, as well as to understand the essence of known experimental data, correct predictions, and ...
O. A. Bihdan, N. A. Alk Khalaf
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Pediatric Blood &Cancer, EarlyView.ABSTRACT Background Survivors of pediatric brain tumors (PBTs) can experience long‐term social difficulties, impacting quality of life. Beyond medical and environmental factors, family psychosocial risk may play a role in social outcomes by shaping the caregiving environment and may provide intervention options.
Renske H. Houben +4 more
wiley +1 more source
Ion solvation in aqueous-organic mixtures [PDF]
, 2004 The importance of ion solvation in determining the properties of electrolyte solutions in aqueous-organic solvent mixtures is discussed. Solubility measurements are shown to be particularly useful for determining the Gibbs energies of transfer of ions ...
Hefter, G.T., Hefter, G.
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