Browsing by Subject "decomposition"
Now showing items 1-8 of 8
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Applying the progressive hedging algorithm to stochastic generalized networks
(1991)The introduction of uncertainty to mathematical programs greatly increases the size of the resulting optimization problems. Specialized methods that exploit program structures and advances in computer technology promise ...
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Characterization and magnetic properties of a "super stable" radical 1,3-diphenyl-7-trifluoromethyl-1,4-dihydro-1,2,4-benzotriazin-4-yl
(2011)1,3-Diphenyl-7-trifluoromethyl-1,4-dihydro-1,2,4-benzotriazin-4-yl (4), prepared in SSSShigh yield via the catalytic oxidation of the corresponding amidrazone 5 by using Pd/C (1.6 mol ss%) and 1,8-diazabicyclo[5.4.0]undec-7-ene ...
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The degradation of 4,5-dichloro-1,2,3-dithiazolium chloride in wet solvents
(2009)4,5-Dichloro-1,2,3-dithiazolium chloride 1 (Appel salt) reacts in wet DCM, THF or MeCN to give elemental sulfur, dithiazole-5-thione 4, dithiazol-5-one 5 and thiazol-5-one 6. Furthermore the reaction of 2-phenylthiazol-5(4H)-one ...
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Enthalpic Contribution to Protein Stability: Insights from Atom-Based Calculations and Statistical Mechanics
(1995)This chapter discusses published analyses of protein stability based on model compound data and outlines the assumptions that have been made. The enthalpy of protein folding is considered and a thermodynamic cycle is used ...
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Environmental aspects of VOCs evolved in the early stages of human decomposition
(2007)In the present study, the time profile, measured as "accumulation", of volatile organic compounds (VOCs) produced during the early stages of human decomposition was investigated. A human cadaver was placed in a sealed bag ...
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Free energy simulations: The meaning of the individual contributions from a component analysis
(1994)A theoretical analysis is made of the decomposition into contributions from individual interactions of the free energy calculated by thermodynamic integration. It is demonstrated that such a decomposition, often referred ...
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Phenyl radical, cation, and anion. The triplet-singlet gap and higher excited states of the phenyl cation
(1997)High-level ab initio molecular orbital calculations have been carried out for the phenyl cation (1), the phenyl radical (2), and the phenyl anion (3). Our best estimate for the heat of formation (ΔH(f298)) of the phenyl ...
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Recognition of ribonuclease A by 3′-5′-pyrophosphate-linked dinucleotide inhibitors: A molecular dynamics/continuum electrostatics analysis
(2007)The proteins of the pancreatic ribonuclease A (RNase A) family catalyze the cleavage of the RNA polymer chain. The development of RNase inhibitors is of significant interest, as some of these compounds may have a therapeutic ...