Electronic structure of chromium oxides, CrOn- and CrOn (n=1-5) from photoelectron spectroscopy and density functional theory calculations

The electronic structure of CrO−n and CrOn (n=1–5) was investigated using anion photoelectron spectroscopy and density functional theory. Photoelectron spectra of CrO−n were obtained at several photon energies and yielded electron affinities, vibrational and electronic structure information about the neutral CrOn species. Density functional theory calculations were carried out for both the neutrals and anions and were used to interpret the experimental spectra. Several low-lying electronic states of CrO were observed and assigned from photodetachment of the CrO− ground state(6∑+) and an excited state (4∏), which is only 0.1 eV higher. The main spectral features of CrO−2 were interpreted based on a C2v CrO−2 (4B1). A very weak Cr(O2)− isomer was also observed with lower electron binding energies. Relatively simple and vibrationally resolved spectra were observed for CrO−3, which was determined to be D3h. The CrO3 neutral was calculated to be C3v with the Cr atom slightly out of the plane of the three O atoms. The spectrum of CrO−4 revealed a very high electron binding energy. Several isomers of CrO−4 were predicted and the ground state has a distorted tetrahedral structure (C2) without any O–O bonding. Only one stable structure was predicted forCrO−5 with a superoxo O2 bonded to a C3v CrO3

Gold Ion–Angiotensin Peptide Interaction by Mass Spectrometry

Stimulated by the interest in developing gold compounds for treating cancer, gold ion– angiotensin peptide interactions are investigated by mass spectrometry. Under the experimental conditions used, the majority of gold ion–angiotensin peptide complexes contain gold in the oxidation states I and III. Both ESI-MS and MALDI-TOF MS detect singly/multiply charged ions for mononuclear/multinuclear gold-attached peptides, which are represented as [peptide+a Au (I)+b Au(III)+(e - a -3b) H]e+, where a,b≥0 and e is charge. ESI-MS data shows singly/multiply charged ions of Au(I)-peptide and Au(III)-peptide complexes. This study reveals that MALDITOF MS mainly detects singly charged Au(I)-peptide complexes, presumably due to the ionization process. The electrons in the MALDI plume seem to efficiently reduce Au(III) to Au(I). MALDI also tends to enhance the higher polymeric forms of gold-peptide complexes regardless of the laser power used. Collision-induced dissociation experiments of the mononuclear and dinuclear gold-attached peptide ions for angiotensin peptides show that the gold ion (a soft acid) binding sites are in the vicinity of Cys (a soft ligand), His (a major anchor of peptide for metal ion chelation), and the basic residue Arg. Data also suggests that the abundance of gold-attached peptides increases with higher gold concentration until saturation, after which an increase in gold ion concentration leads to the aggregation and/or precipitation of gold-bound peptides

Competition between linear and cyclic structures in monochromium carbide clusters CrCn- and CrCn (n=2-8): A photoelectron spectroscopy and density functional study

Photoelectron spectroscopy (PES) is combined with density functional theory (DFT) to study the monochromium carbide clusters CrC−n and CrCn (n=2–8). Well-resolved PES spectra were obtained, yielding structural, electronic, and vibrational information about both the anionic and neutral clusters. Experimental evidence was observed for the coexistence of two isomers for CrC−2, CrC−3, CrC−4, and CrC−6. Sharp and well-resolved PES spectra were observed for CrC−n (n=4,6,8), whereas broad spectra were observed for CrC−5 and CrC−7. Extensive DFT calculations using the generalized gradient approximation were carried out for the ground and low-lying excited states of all the CrC−n and CrCn species, as well as coupled-cluster calculations for CrC−2 and CrC2. Theoretical electron affinities and vertical detachment energies were calculated and compared with the experimental data to help the assignment of the ground states and obtain structural information. We found that CrC−2 and CrC−3 each possess a close-lying cyclic and linear structure, which were both populated experimentally. For the larger CrC−n clusters with n=4, 6, 8, linear structures are the overwhelming favorite, giving rise to the sharp PES spectral features. CrC−7 was found to have a cyclic structure. The broad PES spectra of CrC−5 suggested a cyclic structure, whereas the DFT results predicted a linear one

Cultural-based visual expression: Emotional analysis of human face via Peking Opera Painted Faces (POPF)

© 2015 The Author(s) Peking Opera as a branch of Chinese traditional cultures and arts has a very distinct colourful facial make-up for all actors in the stage performance. Such make-up is stylised in nonverbal symbolic semantics which all combined together to form the painted faces to describe and symbolise the background, the characteristic and the emotional status of specific roles. A study of Peking Opera Painted Faces (POPF) was taken as an example to see how information and meanings can be effectively expressed through the change of facial expressions based on the facial motion within natural and emotional aspects. The study found that POPF provides exaggerated features of facial motion through images, and the symbolic semantics of POPF provides a high-level expression of human facial information. The study has presented and proved a creative structure of information analysis and expression based on POPF to improve the understanding of human facial motion and emotion

Next-to-leading order QCD predictions for A0Z0A^0Z^0 associated production at the CERN Large Hadron Collider

We present the calculations of the complete next-to-leading order (NLO) QCD corrections (including supersymmetric QCD) to the inclusive total cross sections of the associated production processes $pp\to A^0Z^0+X$ in the Minimal Supersymmetric Standard Model at the CERN Large Hadron Collider. Both the dimensional regularization scheme and the dimensional reduction scheme are used to organize the calculations which yield the same NLO rates. The NLO correction can either enhance or reduce the total cross sections, but it generally efficiently reduces the dependence of the total cross sections on the renormalization/factorization scale. We also examine the uncertainty of the total cross sections due to the parton distribution function uncertainties.Comment: 53 pages, 20 figures; the alpha_s in Eq.(70) is now evaluated at M_SUSY scale, not the \mu_r scale; numerical results updated, typos corrected; version to appear in PR

Supersymmetric Electroweak Parity Nonconservation in Top Quark Pair Production at the Fermilab Tevatron

We evaluate the supersymmetric (SUSY) electroweak corrections to the effect of parity nonconservation in $q {\bar q} \to t {\bar t}$ production at the Fermilab Tevatron predicted by the Minimal Supersymmetric Model (MSSM). We find that the parity nonconserving asymmetry from the SUSY electroweak and SUSY Yukawa loop corrections predicted by the minimal supergravity (mSUGRA) model and the MSSM models with scenarios motivated by current data is about one percent. It will be challenging to observe such a small asymmetry at the Tevatron with 10 fb^{-1} of luminosity. It could however be observable if both the top- and bottom-squarks are light and $\tan \beta$ is smaller than 1, though theses parameters are not favored by mSUGRA.Comment: revised version, some new numerical results adde

Perturbative calculation of the spin-wave dispersion in a disordered double-exchange model

We study the spin-wave dispersion of localized spins in a disordered double-exchange model using the perturbation theory with respect to the strength of the disorder potential. We calculate the dispersion upto the next-leading order, and extensively examine the case of one-dimension. We show that in that case, disorder yields anomalous gapped-like behavior at the Fermi wavenumber of the conduction electrons.Comment: 9 pages, 5 figure

Cavity induced modifications to the resonance fluorescence and probe absorption of a laser-dressed V atom

A cavity-modified master equation is derived for a coherently driven, V-type three-level atom coupled to a single-mode cavity in the bad cavity limit. We show that population inversion in both the bare and dressed-state bases may be achieved, originating from the enhancement of the atom-cavity interaction when the cavity is resonant with an atomic dressed-state transition. The atomic populations in the dressed state representation are analysed in terms of the cavity-modified transition rates. The atomic fluorescence spectrum and probe absorption spectrum also investigated, and it is found that the spectral profiles may be controlled by adjusting the cavity frequency. Peak suppression and line narrowing occur under appropriate conditions.Comment: 12 pages, 10 postscript figures, to be appeared in Phys. Rev.

Quantifying concordant genetic effects of de novo mutations on multiple disorders

Exome sequencing on tens of thousands of parent-proband trios has identified numerous deleterious de novo mutations (DNMs) and implicated risk genes for many disorders. Recent studies have suggested shared genes and pathways are enriched for DNMs across multiple disorders. However, existing analytic strategies only focus on genes that reach statistical significance for multiple disorders and require large trio samples in each study. As a result, these methods are not able to characterize the full landscape of genetic sharing due to polygenicity and incomplete penetrance. In this work, we introduce EncoreDNM, a novel statistical framework to quantify shared genetic effects between two disorders characterized by concordant enrichment of DNMs in the exome. EncoreDNM makes use of exome-wide, summary-level DNM data, including genes that do not reach statistical significance in single-disorder analysis, to evaluate the overall and annotation-partitioned genetic sharing between two disorders. Applying EncoreDNM to DNM data of nine disorders, we identified abundant pairwise enrichment correlations, especially in genes intolerant to pathogenic mutations and genes highly expressed in fetal tissues. These results suggest that EncoreDNM improves current analytic approaches and may have broad applications in DNM studies