No abstract

The presentation of non-covalent interactions in protein X-ray crystal structures needs to routinely include their atomic precision, as detailed here; a user knowledge base for these precisions with examples is also offered. Cases are also indicated where the need for such a description of precision is a natural extension, such as those involving metalloproteins and the protonation states of ionisable amino acids. This study is also relevant to protein three-dimensional structure molecular-graphics software.

Rotationally resolved resonant two-photon ionization spectra of jet-cooled NbMo are reported for the first time. A vibronic spectrum of NbMo was recorded in the 17 300-22 300 cm(-1) spectral region. Although the observed bands could not be grouped into electronic band systems, four excited vibronic levels with Omega=2.5 and two excited levels with Omega=3.5 were identified. The ground state of NbMo has been assigned as (2)Delta(52), deriving from a 1sigma(2)1pi(4)1delta(3)2sigma(2) configuration of the valence electrons. Rotational analysis of six bands provides a ground state rotational constant of B(0) (")=0.087 697(26) cm(-1), corresponding to a bond length of r(0) (")=2.008 09(30) A for (93)Nb(98)Mo. Correction for the effects of the spin-uncoupling operator changes the estimated bond length only slightly to r(0) (")=2.008 02(30) A. The experimentally determined value of r(0) (") is compared to that predicted using previously determined multiple bonding radii of Nb and Mo. A comparison to the known diatomic molecules composed of group V and VI metal atoms is also made.

. (2015) Robust local and nonlocal transport in the topological Kondo insulator SmB6in the presence of a high magnetic field. Physical Review B, 92 (8). 085103. Permanent WRAP URL:http://wrap.warwick.ac.uk/87833 Copyright and reuse:The Warwick Research Archive Portal (WRAP) makes this work by researchers of the University of Warwick available open access under the following conditions. Copyright © and all moral rights to the version of the paper presented here belong to the individual author(s) and/or other copyright owners. To the extent reasonable and practicable the material made available in WRAP has been checked for eligibility before being made available.Copies of full items can be used for personal research or study, educational, or not-for-profit purposes without prior permission or charge. Provided that the authors, title and full bibliographic details are credited, a hyperlink and/or URL is given for the original metadata page and the content is not changed in any way. Publisher statement: © 2015 American Physical Society A note on versions:The version presented here may differ from the published version or, version of record, if you wish to cite this item you are advised to consult the publisher's version. Please see the 'permanent WRAP URL' above for details on accessing the published version and note that access may require a subscription.For more information, please contact the WRAP Team at: wrap@warwick.ac.uk Robust local and non-local transport in the Topological Kondo Insulator SmB 6 in the presence of high magnetic field SmB6 has been predicted to be a Kondo Topological Insulator with topologically protected conducting surface states. We have studied quantitatively the electrical transport through surface states in high quality single crystals of SmB6. We observe a large non-local surface signal at temperatures lower than the bulk Kondo gap scale. Measurements and finite element simulations allow us to distinguish unambiguously between the contributions from different transport channels. In contrast to general expectations, the electrical transport properties of the surface channels was found to be insensitive to high magnetic fields. Local and non-local magnetoresistance measurements allowed us to identify definite signatures of helical spin states and strong inter-band scattering at the surface.

The electronic spectrum in the region 17 500 cm(-1) to 18 850 cm(-1) of a cold molecular beam of TiO(2) has been investigated using laser induced fluorescence (LIF) and mass-resolved resonance enhanced multi-photoionization (REMPI) spectroscopy. Bands at 18 412 cm(-1), 18 470 cm(-1) and 18 655 cm(-1) were recorded at a resolution of 35 MHz, rotationally analyzed, and assigned as the Ã(1)B(2) (0,1,2) ←X[combining tilde](1)A(1) (0,0,0), Ã(1)B(2) (1,0,0) ←X[combining tilde](1)A(1) (0,0,0) and Ã(1)B(2) (1,1,0) ←X[combining tilde](1)A(1) (0,0,0) transitions. The dispersed fluorescence from the Ã(1)B(2) (0,1,2) and Ã(1)B(2) (1,0,0) levels were combined with previous results to produce an improved set of vibrational parameters for the X[combining tilde](1)A(1) state. The optical Stark effect in the Ã(1)B(2) (0,1,2) ←X[combining tilde](1)A(1) (0,0,0) and Ã(1)B(2) (1,0,0) ←X[combining tilde](1)A(1) (0,0,0) bands were recorded and combined with earlier results for Ã(1)B(2) (1,1,0) ←X[combining tilde](1)A(1) (0,0,0) to determine the permanent electric dipole moment for these states. The origin and harmonic vibrational constants for the Ã(1)B(2) state are determined to be: T(000) = 17 593(5) cm(-1), ω(1) = 876(3) cm(-1), ω(2) = 184(1) cm(-1), and ω(3) = 316(2) cm(-1). A normal coordinate analysis was performed and Franck-Condon factors calculated.