Matjaž Žaucer

Scientometric indicators: peer-review, bibliometric methods and conflict of interests

The paper discusses the role of scientometric indicators in peer-review selection of research project proposals. An ex post facto evaluation was made of three calls for research project proposals in Slovenia: 2003 with a peer review system designed in a way that conflict of interest was not avoided effectively, 2005 with a sound international peer-review system with minimized conflict of interest influence but a limited number of reviewers, and 2008 with a combination of scientometric indicators and a sound international peer review with minimized conflict of interest influence. The hypothesis was that the three different peer review systems would have different correlations with the same set of scientometric indicators. In the last two decision-making systems (2005 and 2008) where conflict of interest was effectively avoided, we have a high percentage (65%) of projects that would have been selected in the call irrespective of the method (peer review or bibliometrics solely). In contrast, in the 2003 call there is a significantly smaller percentage (49%) of projects that would have been selected in the call irrespective of the method (peer review or bibliometrics solely). It was shown that while scientometric indicators can hardly replace the peer-review system as the ultimate decision-making and support system, they can reveal its weaknesses on one hand and on the other can verify peer-review scores and minimize conflict of interest if necessary.

Ab initio calculation of magnetic shielding with a finite perturbation method

Abstract Fluorine and proton magnetic shieldings of HF are calculated with the use of an ab initio finite perturbation molecular orbital theory with four different basis sets of gauge invariant atomic orbitals.

Susceptibility and magnetic shieldings of the BH molecule

Abstract Susceptibility and magnetic shieldings of both nuclei of BH are calculated by use of the finite perturbation method and gauge invariant gaussian basis sets. The results provide further evidence for the temperature independent paramagnetism of BH.

Some calculations with magnetic field dependent orbitals

Abstract Calculations with magnetic field dependent orbitals, which include usual cartesian gaussians and Londons field dependent orbitals as special cases, are presented. Magnetic susceptibility and magnetic shielding of H 2 and HF molecules are calculated within the finite perturbation Hartree—Fock LCAO method.

Ab initio calculation of magnetic shielding and susceptibility. Finite perturbation calculation of susceptibility with GIAO's

Abstract The magnetic susceptibility of hydrogen fluoride is calculated with four different basis sets of gauge invariant atomic orbitals (GIAOs). The Roothaan equations are solved for various values of the magnetic field strength and the susceptibility is deduced by a numerical differentiation of the energy.

Atom-molecule interaction effects on nuclear magnetic shielding constants

The nuclear magnetic shielding constants have been computed for the CO … He interacting system and for the corresponding isolated species using the gauge invariant finite perturbation SCF approach. Several geometries of the interacting system have been considered. It was found that both the carbon and the oxygen shielding decrease in the CO … He interaction for all the assumed geometries. The interaction effects appear to be larger for the linear arrangement of He and CO than for the perpendicular one. The calculated trends in the carbon and oxygen chemical shifts agree qualitatively with some recent experimental observations for similar systems.

Deuteron quadrupole coupling constants in crystals with symmetrical hydrogen bonds

Deuteron quadrupole coupling constants for the free formic and trifluoroacetic acid molecules, for their acid anions and for the maleate anion were calculated using the INDO method. The results are compared with experimental values for potassium deuterium maleate and bistrifluoroacetate.

Comparison of the citation distribution and h-index between groups of different sizes

Evaluating the performance of institutions with different resources is not easy, any citation distribution comparisons are strongly affected by the differences in the number of articles published. The paper introduces a method for comparing citation distributions of research groups that differ in size. The citation distribution of a larger group is reduced by a certain factor and compared with the original distribution of a smaller group. Expected values and tolerance intervals of the reduced set of citations are calculated. A comparison of both distributions can be conveniently viewed in a graph. The size-independent reduced Hirsch index – a function of reducing factor that allows the comparison of groups within a scientific field – is calculated in the same way. The method can be used for comparing groups or units differing in full-time equivalent, funding or the number of researchers, for comparing countries by population, gross domestic product, etc. It is shown that for the calculation of the reduced Hirsch index, the upper part of the original citation distribution is sufficient. The method is illustrated through several case comparisons.

Finite Perturbation Studies of Magnetic Susceptibility and Shielding with GIAO

Abstract The magnetic susceptibility tensor and proton and fluorine magnetic shielding tensors are cal culated for F2 and (FHF)- using an ab initio finite perturbation method with gauge-invariant atomic orbitals (GIAO). The discussion of the basis set deficiency shows that the calculated values for the susceptibilities are reliable. Simple additivity (Pascal rule) for the susceptibility is con firmed.

Localized orbitals, electric field gradients and diamagnetic shielding in hydrogen bonded systems

Abstract Ab-initio localized molecular orbitals are used to evaluate the diamagnetic shieldings and the electric field gradients in hydrogen bonded systems.