Results 251 to 260 of about 1,847,339 (304)
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Nature Reviews Chemistry, 2020
Self-organization of water molecules around solute ions can affect how they permeate through nanoporous liquid-crystalline membranes.
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Self-organization of water molecules around solute ions can affect how they permeate through nanoporous liquid-crystalline membranes.
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Physical Review Letters, 2003
Computer simulations using density functional theory based ab initio path integral molecular dynamics have been carried out to investigate hydrogen bonding in water under ambient conditions. Structural predictions for both H2O and D2O, which include the effects of zero-point energy, thermal motion, and many body polarization effects, are contrasted ...
Bin, Chen +3 more
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Computer simulations using density functional theory based ab initio path integral molecular dynamics have been carried out to investigate hydrogen bonding in water under ambient conditions. Structural predictions for both H2O and D2O, which include the effects of zero-point energy, thermal motion, and many body polarization effects, are contrasted ...
Bin, Chen +3 more
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Hydrogen-Bonded Dihydrotetraazapentacenes
Organic Letters, 2012Three new members of N-heteropentacenes explored herein have adjacent pyrazine and dihydropyrazine rings at one end of the pentacene backbone. Interesting findings from this study include self-complementary N-H···N H-bonds in the solid state, solvent-dependent UV-vis absorption caused by H-bonding, and new p-type organic semiconductors with field ...
Zikai, He +4 more
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Nature Materials, 2006
The concept of a chemical bond stands out as a major development in the process of understanding how atoms are held together in molecules and solids. Lewis' classical picture of chemical bonds as shared-electron pairs evolved to the quantum-mechanical valence-bond and molecular-orbital theories, and the classification of molecules and solids in terms ...
Anderson, Janotti, Chris G, Van de Walle
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The concept of a chemical bond stands out as a major development in the process of understanding how atoms are held together in molecules and solids. Lewis' classical picture of chemical bonds as shared-electron pairs evolved to the quantum-mechanical valence-bond and molecular-orbital theories, and the classification of molecules and solids in terms ...
Anderson, Janotti, Chris G, Van de Walle
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The Journal of Physical Chemistry A, 2006
In this Article we extend the idea of detecting a hydrogen bond solely on one single quantum chemically determined descriptor. We present an improvement of the method introduced by Reiher et al. (Theor. Chim. Acta 2001, 106, 379), who mapped the strength of the hydrogen bond onto an easily accessible quantity, namely, the two-center shared-electron ...
Jens, Thar, Barbara, Kirchner
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In this Article we extend the idea of detecting a hydrogen bond solely on one single quantum chemically determined descriptor. We present an improvement of the method introduced by Reiher et al. (Theor. Chim. Acta 2001, 106, 379), who mapped the strength of the hydrogen bond onto an easily accessible quantity, namely, the two-center shared-electron ...
Jens, Thar, Barbara, Kirchner
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Persistent Hydrogen‐Bonded and Non‐Hydrogen‐Bonded Phenoxyl Radicals
Chemistry – A European Journal, 2011AbstractThe production of stable phenoxyl radicals is undoubtedly a synthetic chemical challenge. Yet it is a useful way to gain information on the properties of the biological tyrosyl radicals. Recently, several persistent phenoxyl radicals have been reported, but only limited synthetic variations could be achieved.
Riccardo, Wanke +4 more
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Hydrogen–hydrogen bonding: The current density perspective
Journal of Computational Chemistry, 2015Current density plots of closed‐shell intermolecular HH interactions characterized by a bond critical point (BCP) show two vortices separated by a saddle, a pattern which allows for a clear definition of a pair current strength. This HH current strength turns out to be roughly related to the potential energy density at the BCP and then to the ...
Della Porta, Paolo +2 more
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Crystal Growth & Design, 2009
A simple N,N′-diaryl urea derivative was found to form four different anhydrous crystal forms (I−IV°), which can be crystallized in pure form by several techniques from solution as well as from the melt. These polymorphs were characterized by thermomicroscopy, differential scanning calorimetry, Fourier-transform infrared spectroscopy and single crystal
Edkins, Katharina +4 more
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A simple N,N′-diaryl urea derivative was found to form four different anhydrous crystal forms (I−IV°), which can be crystallized in pure form by several techniques from solution as well as from the melt. These polymorphs were characterized by thermomicroscopy, differential scanning calorimetry, Fourier-transform infrared spectroscopy and single crystal
Edkins, Katharina +4 more
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Stickiness of the Hydrogen Bond
Annalen der Physik, 2018AbstractThe dielectric response of bulk water follows laws of continuum electrostatics, a scheme often extrapolated without justification to treat confined interfacial water, where the Debye polarization ansatz breaks down and discrete effects matter.
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ChemInform, 2007
AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
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AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
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