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Cupredoxins perform copper-mediated long-range electron transfer (ET) in biological systems. Their copper-binding sites have evolved to force copper ions into ET-competent systems with decreased reorganization energy, increased reduction potential, and a d ...
Nitranilic acid (2,5-dihydroxy-3,6-dinitro-2,5-cyclohexadiene-1,4-dione) as a strong dibasic acid in acidic aqueous media creates the Zundel cation, H5O2+. The structural unit in a crystal comprises (H5O2)(2)(+)(2,5-dihydroxy-3,6-dinitro-1,4-benzoquinonate ...
Providing energy for a population projected to reach 9 billion people within the middle of this century is one of the most pressing societal issues. Burning fossil fuels at a rate and scale that satisfy our near-term demand will irreversibly damage the liv ...
Non-covalent interactions play a prominent role in chemistry and biology. While a myriad of theoretical methods have been devised to quantify and analyze intermolecular interactions, the theoretical toolbox for the intramolecular analogues is much scarcer. ...
An efficient method for the synthesis of amides via Pd-catalyzed oxidative carbonylation of C(sp(3))-H bonds with CO and amines is described. The route efficiently provides substituted phenyl amides from alkanes. ...
Materials exhibiting reversible hydrogen adsorption with high gravimetric and volumetric capacities are sought for use in on-board storage systems of hydrogen fuel cell-powered vehicles. Microporous metal-org. frameworks with high internal surface areas ha ...
Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter-and intramolecular interactions is essential n ...
Density Functional Theory (DFT) and its time-dependent extension (TDDFT) have become two of the most popular approaches for computer simulations of the electronic structure and response properties of quantum systems. A reasonable compromise between accurac ...
Metal-organic frameworks are nano-porous adsorbents of relevance to gas separation and catalysis, and separation of oxygen from air is essential to diverse industrial applications. The ferrous salt of 2,5-dihydroxy-terephthalic acid, a metal-organic framew ...
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A compound binding three Gd3+ ions, {Ph-4Gd(DTTA)(H2O)(2) (3)} (where H(5)DTTA is diethylenetriaminetetraacetic acid), has been synthesized around a hydrophobic center made up of four phenyl rings. In aqueous solution the molecules start to self-aggre ...