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Showing 13 to 24 of 519 entries
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Microwave resonances in dielectric samples probed in Corbino geometry: simulation and experiment.

The Review of scientific instruments

Felger MM, Dressel M, Scheffler M.
PMID: 24289421
Rev Sci Instrum. 2013 Nov;84(11):114703. doi: 10.1063/1.4827084.

The Corbino approach, where the sample of interest terminates a coaxial cable, is a well-established method for microwave spectroscopy. If the sample is dielectric and if the probe geometry basically forms a conductive cavity, this combination can sustain well-defined...

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.

The Journal of chemical physics

Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M.
PMID: 24160528
J Chem Phys. 2013 Oct 21;139(15):154702. doi: 10.1063/1.4824481.

Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in...

Island nucleation in thin-film epitaxy: A first-principles investigation.

Physical review letters

Fichthorn KA, Scheffler M.
PMID: 10990946
Phys Rev Lett. 2000 Jun 05;84(23):5371-4. doi: 10.1103/PhysRevLett.84.5371.

We describe a theoretical study of the role of adsorbate interactions in island nucleation and growth, using Ag/Pt(111) heteroepitaxy as an example. From density-functional theory, we obtain the substrate-mediated Ag adatom pair interaction and we find that, past the...

Role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study.

Physical review letters

Healy SB, Filippi C, Kratzer P, Penev E, Scheffler M.
PMID: 11461481
Phys Rev Lett. 2001 Jul 02;87(1):016105. doi: 10.1103/PhysRevLett.87.016105. Epub 2001 Jun 19.

Recent low-temperature scanning tunneling experiments have questioned the generally accepted picture of buckled silicon dimers as the ground state reconstruction of the Si(100) surface, undermining the ability of density functional theory to accurately describe electronic correlations at surfaces. We...

Mental health costs and outcomes under alternative capitation systems in Colorado: early results.

The journal of mental health policy and economics

Bloom JR, Hu Tw, Wallace N, Cuffel B, Hausman J, Scheffler R.
PMID: 11964486
J Ment Health Policy Econ. 1998 Mar;1(1):3-13. doi: 10.1002/(sici)1099-176x(199803)1:1<3::aid-mhp4>3.0.co;2-q.

BACKGROUND: This study presents preliminary findings for the first nine months of the State of Colorado USA Medicaid capitation Pilot Project. Two different models of capitation (model I and model II) are compared with fee for service (FFS) in...

Symmetric versus nonsymmetric structure of the phosphorus vacancy on InP(110).

Physical review letters

Ebert P, Urban K, Aballe L, Chen CH, Horn K, Schwarz G, Neugebauer J, Scheffler M.
PMID: 10991062
Phys Rev Lett. 2000 Jun 19;84(25):5816-9. doi: 10.1103/PhysRevLett.84.5816.

The atomic and electronic structure of positively charged P vacancies on InP(110) surfaces is determined by combining scanning tunneling microscopy, photoelectron spectroscopy, and density-functional theory calculations. The vacancy exhibits a nonsymmetric rebonded atomic configuration with a charge transfer level...

Self-Assembly of Trisoligonucleotidyls: The Case for Nano-Acetylene and Nano-Cyclobutadiene.

Angewandte Chemie (International ed. in English)

Scheffler M, Dorenbeck A, Jordan S, Wüstefeld M, von Kiedrowski G.
PMID: 10602180
Angew Chem Int Ed Engl. 1999 Nov 15;38(22):3311-3315.

Rapid cooling is the recipe for the self-assembly of nanostructures from trisoligonucleotidyls, a novel class of branched oligonucleotides whose 3'-termini are connected by a trifunctional linker. The topology of the smallest complex is formally equivalent to the topology of...

[Growth, heredity and age of manifestations in diabetes mellitus in children and adolescents].

Klinische Wochenschrift

HAGEN H, SCHEFFLER H.
PMID: 13368393
Klin Wochenschr. 1956 Aug 01;34(29):793-6. doi: 10.1007/BF01468048.

No abstract available.

"Textbook" adsorption at "nontextbook" adsorption sites: halogen atoms on alkali halide surfaces.

Physical review letters

Li B, Michaelides A, Scheffler M.
PMID: 16907605
Phys Rev Lett. 2006 Jul 28;97(4):046802. doi: 10.1103/PhysRevLett.97.046802. Epub 2006 Jul 27.

Density-functional theory and second order Møller-Plesset perturbation theory calculations indicate that halogen atoms bond preferentially to halide substrate atoms on a series of alkali halide surfaces, rather than to the alkali atoms as might be anticipated. An analysis of...

Regioselective Hula-twist photoisomerization of cinnamate esters in organic glass.

Chemical communications (Cambridge, England)

Schieffer S, Pescatore J, Ulsh R, Liu RS.
PMID: 15568065
Chem Commun (Camb). 2004 Dec 07;(23):2680-1. doi: 10.1039/b411306n. Epub 2004 Oct 18.

Irradiation of ethyl cis-o-fluorocinnamate and related compounds in organic glass led to two HT-isomerization processes that exhibit a strong preference at C-beta than at C-alpha as shown by low temperature UV absorption spectroscopy and supported by ab initio calculations.

Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110).

Physical review letters

Hedström M, Schindlmayr A, Schwarz G, Scheffler M.
PMID: 17155819
Phys Rev Lett. 2006 Dec 01;97(22):226401. doi: 10.1103/PhysRevLett.97.226401. Epub 2006 Nov 28.

We propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle corrections to the Kohn-Sham eigenvalues of density-functional theory. Its applicability is demonstrated for anion vacancies at the...

1,4-Bis(triisopropylsilyl)buta-1,3-diyne and 1,4-bis(biphenyl-4-yl)buta-1,3-diyne.

Acta crystallographica. Section C, Crystal structure communications

Constable EC, Gusmeroli D, Housecroft CE, Neuburger M, Schaffner S.
PMID: 16891733
Acta Crystallogr C. 2006 Aug;62:o505-9. doi: 10.1107/S0108270106025157. Epub 2006 Jul 22.

No abstract available.

Showing 13 to 24 of 519 entries