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Following the computational strategy proposed by Mulliken in 1939 (J. Chem. Phys. 1939, 7 (5), 339-352), when the concept of hyperconjugation was coined, we evaluated the hyperconjugative stabilization energy in 1,1,1-trihaloethane using the block-localize ...
Nanocomposites based on 10 to 60 vol % cellulose nanofibers (NFC) in a photopolymerizable hyperbranched acrylate matrix were prepared. Unmodified NFC and NFC chemically modified with a silane coupling agent and with ceric ammonium nitrate for direct polyme ...
A significant redn. in the energy costs assocd. with the cryogenic sepn. of ethylene-ethane and propylene-propane mixts. could potentially be realized through the use of selective solid adsorbents that operate at higher temps. The metal-org. frameworks M2( ...
Phosphane complexes of the putative formula [CoX2(dppe)] [X = Cl, Br, I; dppe = bis(diphenylphosphanyl)ethane] are frequently used catalyst precursors in cobalt-catalyzed reactions. Despite their widespread use, these complexes have not been structurally c ...
Large-scale computational screening of thirty thousand zeolite structures was conducted to find optimal structures for separation of ethane/ethene mixtures. Efficient grand canonical Monte Carlo (GCMC) simulations were performed with graphics processing un ...
This paper explores the dynamics of a highly rotationally and vibrationally excited radical, CD2CD2OH. The radical is produced from the 193 nm photodissociation of 2-bromoethanol-d(4), so it is imparted with high angular momentum and high vibrational energ ...
The energy costs assocd. with large-scale industrial sepn. of light hydrocarbons by cryogenic distn. could potentially be lowered through development of selective solid adsorbents that operate at higher temps. Here, the metal-org. framework Fe2(dobdc) (dob ...
Quantitative information regarding the endmember composition of the gas and oil that flowed from the Macondo well during the Deepwater Horizon oil spill is essential for determining the oil flow rate, total oil volume released, and trajectories and fates o ...
The free energies of activation for the aryl-aryl rotation of 17 biphenyl derivatives, bearing a heavy heteroatom (S, Se, Te, P, Si, Sn) as ortho substituent, have been measured by variable temperature NMR. These numbers, so called B values, represent a me ...
Biomethane potential (BMP) tests are a valuable tool to design different parts of full-scale anaerobic digestion plants. Recent inter-laboratory studies have shown that the results of BMP tests can vary considerably and a comparison of BMP test norm protoc ...