Understanding β-Hydride Eliminations from Heteroatom Functional Groups [PDF]
, 2011 Using density functional theory, we investigated detailed aspects of the quintessential organometallic process, β-hydride elimination (BHE). In general, we find that most BHE processes from alkyl functional group β-atoms are facile, while BHE processes ...
Goddard, William A. III +1 more
core +1 more source
First principle study of hydrogen behavior in hexagonal tungsten carbide
, 2010 Understanding the behavior of hydrogen in hexagonal tungsten carbide (WC) is of particular interest for fusion reactor design due to the presence of WC in the divertor of fusion reactors.
Chen, Jun-Ling +5 more
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Gut microbiota facilitates dietary heme-induced epithelial hyperproliferation by opening the mucus barrier in colon [PDF]
, 2015 Colorectal cancer risk is associated with diets high in red meat. Heme, the pigment of red meat, induces cytotoxicity of colonic contents and elicits epithelial damage and compensatory hyperproliferation, leading to hyperplasia.
Clara Belzer +13 more
core +2 more sources
, 2010 We apply first principles computational techniques to analyze the two-electron, multi-step, electrochemical reduction of CO2 to CO in water using cobalt porphyrin as a catalyst.
Leung, Kevin +4 more
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Crystal structures and proton dynamics in potassium and cesium hydrogen bistrifluoroacetate salts with strong symmetric hydrogen bonds [PDF]
, 2004 The crystal structures of potassium and cesium bistrifluoroacetates were determined at room temperature and at 20 K and 14 K, respectively, with the single crystal neutron diffraction technique.
Alain Cousson +11 more
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Insights into enzymatic halogenation from computational studies [PDF]
, 2014 The halogenases are a group of enzymes that have only come to the fore over the last 10 years thanks to the discovery and characterization of several novel representatives.
Senn, Hans M.
core +2 more sources
In silico approaches of gandarusa (Justicia gendarussa Burm. f.) potential for osteoporosis prevention via EGF pathway [PDF]
Journal of Pharmacy & Pharmacognosy ResearchContext: On a cellular level, osteoporosis is a metabolic bone disease caused by osteoclastic bone resorption that is not offset by osteoblastic bone synthesis. This increases the risk of fractures by making bones weak and brittle.
Sri Dinengsih +4 more
doaj +1 more source
A New Low-Barrier Hydrogen Bond System: Free-Base Corrole Anion [PDF]
, 2023 Arup Tarai +5 more
openalex +1 more source
Dissociation of hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surface
, 2011 Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes for hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surfaces.
Allouche +37 more
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An alternate proton acceptor for excited-state proton transfer in green fluorescent protein: Rewiring GFP [PDF]
, 2008 The neutral form of the chromophore in wild-type green fluorescent protein (wtGFP) undergoes excited-state proton transfer (ESPT) upon excitation, resulting in characteristic green (508 nm) fluorescence.
Jaye, Andrew A. +5 more
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