Segmented phase of ultraviolet (UV) curable thermoset polyurethanes-graphite (TPU-G) composites [PDF]
, 2019 Segmented thermoset polymeric materials properties mainly classified through its carbonyl hydrogen bonding. The addition of graphite particle loading in polymeric materials tailored the functional characteristic of the composites. Therefore, the carbonyl
Abdullah, M. F. L. +2 more
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Hydrogen bond analysis of confined water in mesoporous silica using the reactive force field [PDF]
Mol. Sim. 45, 1437-1446 (2019), 2019 The structural and dynamical properties of water confined in nanoporous silica with a pore diameter of 2.7 nm were investigated by performing large-scale molecular dynamics simulations using the reactive force field. The radial distribution function and diffusion coefficient of water were calculated, and the values at the center of the pore agreed well
arxiv +1 more source
Synthesis of new chiral organosulfur donors with hydrogen bonding functionality and their first charge transfer salts [PDF]
, 2013 The syntheses of a range of enantiopure organosulfur donors with hydrogen bonding groups are described including TTF related materials with two, four, six and eight hydroxyl groups and multiple stereogenic centres and a pair of chiral N-substituted BEDT ...
Akutsu, H +11 more
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Hydrogen-bonding interactions in the crystalline-phase structures of cinnamic acid derivatives [PDF]
, 1999 Secondary interactions responsible for the crystalline-phase structures of various cinnamic acids and cinnamic acid esters drawn from the Cambridge Structural Database were studied with the help of the Cerius package implemented on an SGI workstation ...
Pálinkó, István
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Hydrogen release at metal-oxide interfaces: A first principle study of hydrogenated Al/SiO$_2$ interfaces [PDF]
, 2016 The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been extensively studied at Si/SiO$_2$ interfaces but its characteristics at metal-silica interfaces remain unclear.
arxiv +1 more source
Seeking for ultrashort "non-bonded" hydrogen-hydrogen contacts in some rigid hydrocarbons and their chlorinated derivatives [PDF]
Structural Chemistry 25 (2014) 1297, 2013 In this communication a systematic computational survey on some rigid hydrocarbon skeletons, e.g. half-cage pentacyclododecanes and tetracyclododecanes, and their chlorinated derivatives in order to seek for the so-called ultrashort "non-bonded" hydrogen-hydrogen contacts is done.
arxiv +1 more source
, 2018 In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model to the results
Shin, Sucheol, Willard, Adam P.
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Intermolecular interactions in the chiral and racemic forms of 3-hydroxy-2-(1-oxoisoindolin-2-yl)butanoic acid derived from threonine [PDF]
, 2000 The title compounds, C₁₂H₁₃NO₄, are derived from L-threonine and DL-threonine, respectively. Hydrogen bonding in the chiral derivative, (2S/3R)-3-hydroxy-2-(1-oxoisoindolin-2-yl)butanoic acid, consists of O-Hacid...Oalkyl-H...O=Cindole chains [O...O 2 ...
Brady, Fiona +2 more
core +1 more source
Physics and chemistry of hydrogen in the vacancies of semiconductors [PDF]
, 2003 Hydrogen is well known to cause electrical passivation of lattice vacancies in semiconductors. This effect follows from the chemical passivation of the dangling bonds.
A. Fara +34 more
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Explicit treatment of hydrogen bonds in the Universal Force Field: validation and application for Metal-Organic Frameworks, hydrates and host-guest complexes [PDF]
, 2017 A straightforward means to include explicit hydrogen bonds within the Universal Force Field is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to electrostatic and Lennard-Jones potentials, we introduce an explicit bond with negligible bond order, thus maintaining the structural integrity of the H-bonded complexes and ...
arxiv +1 more source