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Hydrogen molecule as a classical restricted four-body problem
(American Physical SocCollege PkEUA, 1996)
Fluctuation Effects of the Electric Field Induced by Water on a Graphene Dot Band Gap
(American Chemical Society, 2011-03)
We investigate how a box of water molecules affects the HOMO-LUMO gap of a rectangular graphene nanodot (GND) with two zigzag and two armchair edges, using a combination of first principles and molecular mechanics, and ...
Hydrogen bonding in 2-(2-oxothiazolidin-3-yl)-4,5-dihydrothiazolium hydrogen sulfate monohydrate
(WILEY-BLACKWELL, 2008)
The asymmetric unit of the title compound, C(6)H(9)N(2)OS(2)(+)center dot-HSO(4)(-)center dot H(2)O, contains a heterocyclic cation, a hydrogen sulfate anion and a water molecule. There are strong hydrogen bonds between ...
A search for C-H···O type hydrogen bonds in Lamivudine (3TC). An exploratory conformational and electronic analysis
(Elsevier Science, 2001-06-22)
A conformational study of the molecule Lamivudine (3TC), or cis-1-[2′-hydroxymethyl-5′-(1,3-oxathiolanyl)] cytosine, was carried out. Rotation about the C-N bond (φ1) and about the C-CH2(OH) bond (φ2), which connects the ...
Hydrogenated polycyclic aromatic hydrocarbons (H n PAHs) as catalysts for hydrogenation reactions in the interstellar medium: a quantum chemical model
(Royal Society of Chemistry, 2019-05)
The sticking of H atoms onto dust grains and large hydrocarbon molecules has received considerable attention because it is thought to govern the formation of H2 and other H-containing molecules in the interstellar medium. ...
Assessing parameter suitability for the strength evaluation of intramolecular resonance assisted hydrogen bonding in O-carbonyl hydroquinones
(MDPI AG, 2019)
© 2019 by the authors.Intramolecular hydrogen bond (IMHB) interactions have attracted considerable attention due to their central role in molecular structure, chemical reactivity, and interactions of biologically active ...
On the role of charge transfer in the stabilization of weakly bound complexes involving water and hydrogen sulphide molecules
(2012)
Integral cross section data for collisions of water and hydrogen sulphide molecules with noble gas atoms, measured with the same apparatus under identical conditions and analyzed by exploiting the same potential model, ...
Near-threshold vibrational excitation of H-2 by positron impact: A projection-operator approach
(Amer Physical SocCollege PkEUA, 2007)