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An algorithm for computing analytical gradients of the second-order MOller-Plesset (MP2) energy using density fitting (DF) is presented. The algorithm assumes that the underlying canonical Hartree-Fock reference is obtained with the same auxiliary basis set, which we obtain by Cholesky decomposition (CD) of atomic electron repulsion integrals. CD is also used for the negative semidefinite MP2 ampl
Objective: Oxidation of LDL plays a key role in the development of atherosclerosis. HDL may, in part, protect against atherosclerosis by inhibiting LDL oxidation. Overexpression of HDL-associated apolipoprotein M (apoM) protects mice against atherosclerosis through a not yet clarified mechanism. Being a lipocalin, apoM contains a binding pocket for small lipophilic molecules. Here, we report that
This article discusses whether the poorest and most indebted countries receive aid in the form of grants rather than loans, by studying bilateral aid flows to low- and middle-income countries between 1975 and 2005. The empirical analysis finds no evidence that more indebted countries receive a higher grant component, but it does show that poorer countries receive a significantly higher grant compo
The present work is motivated by two questions. (1) What should an intuitionistic epistemic logic look like? (2) How should one interpret the knowledge operator in a Kripke-model for it? In what follows we outline an answer to (2) and give a model-theoretic definition of the operator $K$. This will shed some light also on (1), since it turns out that $K$, defined as we do, fulfills the properties
This overview regards some critical issues in performing flow field-flow fractionation (flow FFF, FlFFF, AF4, HF-FlFFF, HF5). It includes the channel thickness, void time, channel-flow parabolic profile, channel-flow velocity gradient, uniformity of the cross-flow, sample injection time, relaxation/focusing time, width of sample starting zone, retention level, theoretical and experimental zone bro
In cases in which experimental data on chemical-specific input parameters are lacking, chemical regulations allow the use of alternatives to testing, such as in silico predictions based on quantitative structureproperty relationships (QSPRs). Such predictions are often given as point estimates; however, little is known about the extent to which uncertainties associated with QSPR predictions contri
Four types of nanoparticles with core-diffuse shell structures have been synthesized through self-assembly of PICBA-Dextran block copolymers. These nanoparticles are designed to carry pharmaceutically active molecules into the human body through injection into the blood stream. In this work, we have determined how the characteristics of the diffuse shell influence the adsorption of three types of
Valence band photoemission with photon energies around the Mn2p excitation threshold has been used to study the development of nanowires catalyzed by MnAs particles. A gradual change in the spectra with increasing nanowire length is observed, such that the resonant photoemission eventually dominates over the Auger decay channel. The change is ascribed to dilution of Mn, showing that Mn is transfer
A search for new heavy particles manifested as resonances in two-jet final states is presented. The data were produced in 7 TeV proton-proton collisions by the LHC and correspond to an integrated luminosity of 315 nb(-1) collected by the ATLAS detector. No resonances were observed. Upper limits were set on the product of cross section and signal acceptance for excited-quark (q*) production as a fu
Contact allergy to phenol-formaldehyde resins (PFRs) based on phenol and formaldehyde is not detected by a p-tertiary-butylphenol-formaldehyde resin included in most baseline patch test series.
Objectives Clinical outcomes in the secondary prevention of cardiovascular disease depend on the patients' adherence to prescribed medicines. Motivational interviewing (MI) is a patient-centred approach used to change different health behaviours. The objective of this pilot study was to explore the impact of a clinical pharmacist's consultation on beliefs about medicines and self-reported medicati
4-α-Glucanotransferase (GTase) enzymes (EC 2.4.1.25) modulate the size of α-glucans by cleaving and reforming α-1,4 glycosidic bonds in α-glucans, an essential process in starch and glycogen metabolism in plants and microorganisms. The glycoside hydrolase family 57 enzyme (GTase57) studied in the current work catalyzes both disproportionation and cyclization reactions. Amylose was converted into c
Using data covering 38 countries across the 1965–2005 period, this paper shows that former British colonies tend to exhibit higher levels of carbon dioxide emission than other countries.
Polarity Theory suggests that worldview controversies spanning areas such as morality, politics, epistemology, and metaphysics are ultimately rooted in the clash between humanism, which portrays human nature as intrinsically good and valuable, and normativism, which portrays human goodness and value as contingent upon conformity and achievement. Previous research has shown that humanism and normat
Pollination is an essential process in the sexual reproduction of seed plants and a key ecosystem service to human welfare. Animal pollinators decline as a consequence of five major global change pressures: climate change, landscape alteration, agricultural intensification, non-native species, and spread of pathogens. These pressures, which differ in their biotic or abiotic nature and their spatio
Background: Nonmedical prescription drug use (NMPDU) is a growing problem in many countries. Objectives: The aim of the present study was to report correlates of and compare different subtypes of NMPDU in the Swedish general population. Methods: Data were drawn from a Swedish national household survey conducted in 2008-2009. A stratified sample of 58,000 individuals aged 15 to 64 was randomly sele
