Results 191 to 200 of about 403,282 (218)
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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 ...
Michael L. Klein +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 ...
Michael L. Klein +3 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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Inference: International Review of Science, 2015
The claim that chemistry has been explained in terms of quantum theory is received wisdom. Yet quantum physics is unable to explain the strong association of water molecules in liquid or ice. Marc Henry suggests the hydrogen bond is an emergent property of matter resulting from a non-linear coupling between quantified energy levels of water molecules ...
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The claim that chemistry has been explained in terms of quantum theory is received wisdom. Yet quantum physics is unable to explain the strong association of water molecules in liquid or ice. Marc Henry suggests the hydrogen bond is an emergent property of matter resulting from a non-linear coupling between quantified energy levels of water molecules ...
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Hydrogen bonding in sulfonamides
Journal of Pharmaceutical Sciences, 2001The hydrogen-bond connectivity in 39 sulfonamide crystal structures has been deciphered and described using graph set notation. The hydrogen-bond connectivity observed is used to gain information on hydrogen-bond preferences of specific donor and acceptor atoms of related sulfonamide molecules.
Daniel A. Adsmond, David J.W. Grant
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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 ...
Barbara Kirchner, Jens Thar
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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 ...
Barbara Kirchner, Jens Thar
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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 ...
Qian Miao +4 more
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Reports on Progress in Physics, 1952
A survey is given of the infra-red spectra of substances possessing hydroxyl groups and of the position of the O-H valence vibration in the solid, liquid and gaseous state and in dilute solutions. The spectra of water, alcohols and carboxylic acids are discussed separately; and evidence for molecular association is adduced from the experiments on ...
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A survey is given of the infra-red spectra of substances possessing hydroxyl groups and of the position of the O-H valence vibration in the solid, liquid and gaseous state and in dilute solutions. The spectra of water, alcohols and carboxylic acids are discussed separately; and evidence for molecular association is adduced from the experiments on ...
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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.
Maxim L. Kuznetsov +5 more
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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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Journal of Physical Organic Chemistry, 1996
Measurements were made in CCl4 of the formation constant KHB of the 1:1 hydrogen-bonded complexes between the reference donor 4-fluorophenol and the intramolecular hydrogen-bonded systems I (one lone pair on heteroatom Y, one intramolecular hydrogen bond: 8-hydroxyquinaldine and 2-(2-hydroxyphenyl)benzoxazole); II: (two lone pairs, two intramolecular ...
Christian Laurence +3 more
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Measurements were made in CCl4 of the formation constant KHB of the 1:1 hydrogen-bonded complexes between the reference donor 4-fluorophenol and the intramolecular hydrogen-bonded systems I (one lone pair on heteroatom Y, one intramolecular hydrogen bond: 8-hydroxyquinaldine and 2-(2-hydroxyphenyl)benzoxazole); II: (two lone pairs, two intramolecular ...
Christian Laurence +3 more
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