The Structure of Active Centers and the Ethylene Polymerization Mechanism on the Cr/SiO2 Catalyst: A Frontier for the Characterization Methods
The discovery of olefin polymerization catalysts in the early 1950s by Ziegler and Natta
represents a milestone in industrial catalysis. This discovery was of outstanding relevance …
represents a milestone in industrial catalysis. This discovery was of outstanding relevance …
Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals
Organic free radicals are ubiquitous in chemical and biological systems. They are involved
in a huge number of fundamental processes going from simple organic reactions1-3 through …
in a huge number of fundamental processes going from simple organic reactions1-3 through …
Toward the prediction of magnetic coupling in molecular systems: hydroxo-and alkoxo-bridged Cu (II) binuclear complexes
Magnetic coupling constants (2 J) of hydroxo-and alkoxo-bridged copper binuclear
compounds have been evaluated to determine the accuracy of different density functional …
compounds have been evaluated to determine the accuracy of different density functional …
A computational analysis of substituent effects on the O− H bond dissociation energy in phenols: polar versus radical effects
O− H bond dissociation energies (BDEs) of phenol, p-aminophenol, and p-nitrophenol have
been computed using ab initio and density functional theory (DFT) methods. The MP2 and …
been computed using ab initio and density functional theory (DFT) methods. The MP2 and …
An accurate density functional method for the study of magnetic properties: the PBE0 model
We analyze the quality of the magnetic properties computed by a parameter free density
functional model (PBE0) obtained by combining the PBE generalized gradient functional …
functional model (PBE0) obtained by combining the PBE generalized gradient functional …
Mechanism of the reaction
IS Ignatyev, Y **e, WD Allen… - The Journal of chemical …, 1997 - pubs.aip.org
The geometries, energies, and vibrational frequencies of the reactants, transition states,
intermediates, and products of the reaction of ethyl radical with the oxygen molecule have …
intermediates, and products of the reaction of ethyl radical with the oxygen molecule have …
Water concentration profiles in membranes measured by ESEEM of spin-labeled lipids
Electron spin− echo envelope modulation (ESEEM) spectroscopy of phospholipids spin-
labeled systematically down the sn-2 chain was used to detect the penetration of water …
labeled systematically down the sn-2 chain was used to detect the penetration of water …
Theoretical investigation on the role of the central carbon atom and close protein environment on the nitrogen reduction in Mo nitrogenase
A theoretical study elucidating the mechanism of N2 reduction in Mo nitrogenase was
carried out using a QM/QM′ approach based on density functional theory/semiempirical …
carried out using a QM/QM′ approach based on density functional theory/semiempirical …
Accurate calculations of bond dissociation enthalpies with density functional methods
XQ Yao, XJ Hou, H Jiao, HW **ang… - The Journal of Physical …, 2003 - ACS Publications
The homolytic dissociation enthalpies of various bonds (C− H, N− H, O− H, S− H, X− H, C−
C, C− N, C− O, C− S, and C− halogen) have been computed by using five density functional …
C, C− N, C− O, C− S, and C− halogen) have been computed by using five density functional …
Nuclear magnetic resonance shifts in paramagnetic metalloporphyrins and metalloproteins
We report the first detailed investigation of the 1H, 13C, 15N, and 19F nuclear magnetic
resonance (NMR) spectroscopic shifts in paramagnetic metalloprotein and metalloporphyrin …
resonance (NMR) spectroscopic shifts in paramagnetic metalloprotein and metalloporphyrin …