Internal Rotation Effects and Nuclear Hyperfine Structure in the Microwave Spectrum of Propyne-HF [PDF]
, 1983 The microwave spectrum of the weakly bound propyne-HF/DF complex in the region between 6 and 16 GHz was analyzed. The spectrum was characteristic of a distorted T-shaped asymmetric top exhibiting torsional splitting caused by a low barrier to internal ...
Bumgarner, Roger E.
core +3 more sources
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
Effect of quantum nuclear motion on hydrogen bonding [PDF]
, 2014 This work considers how the properties of hydrogen bonded complexes, D-H....A, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor (D) and ...
Bijyalaxmi Athokpam +8 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
Anti-malarial activity of a non-piperidine library of next-generation quinoline methanols
Malaria Journal, 2010 Background The clinical utility for mefloquine has been eroded due to its association with adverse neurological effects. Better-tolerated alternatives are required.
Melendez Victor +13 more
doaj +1 more source
A second order thermodynamic perturbation theory for hydrogen bond cooperativity in water [PDF]
, 2017 It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise additivity, meaning they cannot account for these 3-body and higher cooperative effects.
arxiv +1 more source
Quasi-one-dimensional hydrogen bonding in nanoconfined ice [PDF]
arXiv, 2023 The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules, resulting in properties significantly different from bulk water.
arxiv
On the possibility of detecting low barrier hydrogen bonds with UV spectroscopy and kinetic measurements [PDF]
, 2009 Recent Experimental evidence has pointed that in many enzyme-catalyzed biochemical pathways a short, strong hydrogen bond between an enzyme and substrate leads to an important contribution to enzyme catalysis.
Miller, Jeff +1 more
core
FEBS Open Bio, EarlyView.We investigated a potential protective effect of acacetin, a naturally occurring flavonoid, against methylglyoxal (MGO)‐induced endothelial dysfunction in human umbilical vein endothelial cells and its mechanism of action. Acacetin can could inhibit MGO‐induced intracellular calcium ion influx, enhance the expression levels of phosphorylated ...
Zhen Zhang +7 more
wiley +1 more source