Four approximate Density Functional Theory methods, the standard hybrid B3LYP functional, the hybrid mPW1PW91 functional designed to account for van der Waals forces, the one-parameter meta hybrid TPSSh functional, the general-purpose meta hybrid MPWB1K functional and one Molecular Orbital Theory method, the standard Moller-Plesset perturbation theory up to second-order MP2, have been assessed ...

The Aleutian Islands were colonized, perhaps several times, from the Alaskan mainland. Earlier work documented transitions in the relative frequencies of mtDNA haplogroups over time, but little is known about potential source populations for prehistoric Aleut migrants. As part of a pilot investigation, we sequenced the mtDNA first hypervariable region (HVRI) in samples from two archaeological s...

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Introduction Antenatal care (ANC) is essential for the health of both the mother and child. The risk of maternal mortality and morbidity as well as neonatal deaths can be reduced substantially through regular and proper antenatal care check-up and delivery under safe and hygienic conditions (Moller, et al. 1989, Joseph, 1989). Studies demonstrating the high levels of maternal mortality in devel...

A systematic study of the deviation from size consistency of the multireference second-order Moller-Plesset perturbation theory (MRMP2) method is presented. The size-consistency error is shown to depend on the number of monomers in a supermolecule calculation, size of basis set, number of correlated valence electrons, and size of active space. HF, F(2), and N(2) are used as test cases, with str...

References 1. Hamfelt A, Moller BH, Soderhjelm L. Use of biochemical tests for myocardial infarction in the county of Vasternorrland, a clinical chemistry routine for the diagnosis of myocardial infarction. Scand J Clin Lab Invest Suppl 1990;200: 20–5. 2. Bakker AJ, Koelemay MJ, Gorgels JP, van Vlies B, Smits R, Tijssen JG, et al. Troponin T and myoglobin at admission: value of early diagnosis ...

In a two-part theoretical study, field-free orientation of OHF(-) is achieved by means of moderately intense half-cycle, infrared laser pulses. In the first step, a short linearly polarized pulse excites a superposition of rigid rotor rotational eigenstates via interaction with the permanent dipole moment of OHF(-). After the field has been switched off, pronounced molecular orientation is obse...

Range-separated methods combining a short-range density functional with long-range random phase approximations (RPAs) with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting complexes of Jurecka et al. [Phys. Chem. Chem. Phys. 8, 1985 (2006)]. The methods are also compared to full-range RPA approaches. Both range separation and incl...

During a radiological study of the intestinal tract in tuberculous patients, it was noticed that the barium passed more rapidly through the colon in Indian patients with no signs of intestinal tuberculosis than was expected from the findings reported as normal for Europeans (Frimodt-Moller, 1943). It was thought that the cause might be found in the different types of diet used for Indians and E...

We extend the range of applicability of our previous long-range corrected (LC) hybrid functional, omegaB97X [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)], with a nonlocal description of electron correlation, inspired by second-order Moller-Plesset (many-body) perturbation theory. This LC "double-hybrid" density functional, denoted as omegaB97X-2, is fully optimized both at ...