Browsing by Subject "theory"
Now showing items 1-12 of 12
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Cationic double-hydrophilic model networks: Synthesis, characterization, modeling and protein adsorption studies
(2003)Group transfer polymerization (GTP) was used for the preparation of eight networks based on two hydrophilic monomers, 2-(dimethylamino)ethyl methacrylate (DMAEMA) and poly(ethylene glycol) methacrylate (PEGMA). Ethylene ...
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Classical and nonclassical isomers of tropylium, silatropylium, and germatropylium cations. Descending the periodic table increases the preference for nonclassical structures
(1997)Ab initio calculations at the G2(MP2,SVP) level predict that there is a striking transition from a preference for classical isomers on the C7H7+ surface to a preference for nonclassical isomers on the C6H7Ge+ surface. The ...
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A correction to the calculation of the Gibbs free energy of adsorption for biomolecules in ion-exchange systems
(1997)We wish to propose a correction to the methodology introduced by Gerstner et al. [J.A. Gerstner, J.A. Bell, S.M. Cramer, Biophys. Chem. 52 (1994) 97-106] for the calculation of Gibbs free energies of adsorption of biomolecules ...
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Critical mass of Wilson fermions: A comparison of perturbative and Monte Carlo results
(2001)We calculate the critical value of the hopping parameter, κc , in lattice QCD with Wilson fermions, to two loops in perturbation theory. This quantity is an additive renormalization
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The evolutionary consequences of interspecific aggression
(2013)Competition has always been a cornerstone of evolutionary biology, and aggression is the predominant form of direct competition in animals, but the evolutionary effects of aggression between species are curiously understudied. ...
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Halogen derivatives of m-phenylene(carbeno)nitrene: A switch in ground-state multiplicity
(2002)m-Phenylene-coupled carbenonitrenes [(3-nitrenophenyl)methylene (2-H), (3-nitrenophenyl)fluoromethylene (2-F), (3-nitrenophenyl)chloromethylene (2-Cl), (3-nitrenophenyl)bromomethylene (2-Br)] have been investigated ...
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Relative stabilities and hydride affinities of silatropylium and silabenzyl cations and their isomers. Comparison with the carbon analogues tropylium and benzyl cations
(1996)High-level ab initio calculations on silatropylium (1-Si) and silabenzyl (2-Si) cations and seven of their low-lying isomers (3-8), as well as on their carbon analogues, tropylium (1-C) and benzyl (2-C) cations, are reported. ...
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Ring opening of the cyclopropylcarbinyl radical and its N- and O- substituted analogues: A theoretical examination of very fast unimolecular reactions
(1998)High level ab initio molecular orbital calculations have been used to examine the ring opening of the cyclopropylcarbinyl radical and its heterosubstituted analogues. The applicability of various theoretical techniques to ...
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Self-control with spiking and non-spiking neural networks playing games
(2010)Self-control can be defined as choosing a large delayed reward over a small immediate reward, while precommitment is the making of a choice with the specific aim of denying oneself future choices. Humans recognise that ...
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Stoichiometric mass-action ion-exchange model explicit isotherms for mono-, di-, tri- and tetrameric ions
(1995)Analytical isotherms for the unhindered stoichiometric mass-action ion exchange of monomeric, dimeric, trimeric and tetrameric ions are derived. The linear increase in oligomer charge from 1 to 4 leads to an exponential ...
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A theoretical study of chlorine atom and methyl radical addition to nitrogen bases: Why do Cl atoms form two-center - Three electron bonds whereas CH3 radicals form two-center - Two-electron bonds?
(1996)Ab initio molecular orbital calculations have been carried out on a series of adducts between chlorine atom and NH3, NMe3, NCl3, HN=CH2, and pyridine, and between methyl radical and HN=CH2 and pyridine. A two-center-three-electron ...
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Tied to capital or untied foreign aid?
(1998)A two-country trade model of foreign aid is developed. The aid-receiving country suffers from Harris-Todaro type unemployment. Aid is either untied, tied to sector-specific capital, or tied to intersectorally mobile capital. ...