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Covalent organic frameworks (COFs) are a class of advanced nanoporous polymeric materials which combine the crystallinity of metalorganic frameworks (MOFs) with the stability and potentially low-cost organic chemistry of porous polymer networks (PPNs). Lik ...
Analysis of the CO2 adsorption properties of a well-known series of metal-organic frameworks M-2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, and Zn) is carried out in tandem with in situ structural studies to ident ...
Six metal-org. frameworks of the M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn; dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate) structure type bind carbon monoxide reversibly and at high capacity. IR spectra indicate that, upon coordination of CO to the divalent m ...
The metal-mediated redox transformation of CO2 in mild conditions is an area of great current interest. The role of cooperativity between a reduced metal center and a Lewis acid center in small-molecule activation is increasingly recognized, but has not so ...
The nucleation mechanisms of methane hydrates are studied using well-tempered metadynamics and restrained molecular dynamics. The collective variables we used to follow the process are the methane-methane and methane-water coordination numbers, from which ...
Butene hydrogenation activity is intimately connected with the occupied and unoccupied electronic states of gold active site. We prepare well-defined Au(III) sites in IRMOF-3 structure, and tuned the metal density-of-states by replacing the substituent gro ...
N-methylation of amines is an important step in the synthesis of many pharmaceuticals and has been widely applied in the preparation of other key intermediates and chemicals. Therefore, the development of efficient methylation methods has attracted conside ...
van der Waals interactions occur in all molecules and intermolecular complexes but are poorly described by the most widely used electronic structure framework. This paper addresses the efforts pursued in our laboratory to improve the performance of standar ...
The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how they transform ...
The selective dehydrogenation of aqueous solutions of HCOOH/HCOONa to H2 and CO2 gas mixtures has been investigated using RuCl3·3H2O as a homogeneous catalyst precursor in the presence of di␣erent monoaryl-biaryl or alkyl-biaryl phosphines and aryl diphosp ...
