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#1
Katarzna Malec, Jagoda Miszczyk, Pawel Brzewski, Pawel Dobosz, Olga Mielczarek
February 2017: Facial Plastic Surgery: FPS
#2
Feiyun Long, Haitao Liu, Dafang Li, Jun Yan
With the help of density functional theory, a series of matryoshka superatoms $\rm{X@Y_{12}@X_{20}}$ (X=Ge, Y=Zn; X=Sn, Y=Mg, Mn, Zn or Cd; X=Pb, Y= Mg, Mn, Cd or Hg) with icosahedral symmetry has been extensively studied, to focus on the influence of the spin-orbit coupling on geometries, stabilities, electronic structures and magnetic moments for these clusters. Generally speaking, the effect of spin-orbit coupling is highly correlated with composition elements of these clusters. $\rm{Ge@Zn_{12}@Ge_{20}}$ is little affected by the spin-orbit coupling, while clusters containing Sn atom will generally undergo a moderate influence on their atomization energy, HOMO-LUMO gap and projected density of states...
February 22, 2017: Journal of Physical Chemistry. A
#3
Jiyang Zhao, Shuhua Li
The reaction mechanism of the C-H bond activation of toluene promoted by the hypervalent iodine compound TIPP-I(OH)OTs was investigated in detail by density functional theory calculations. Our calculations show that a plausible reaction pathway of the C-H bond activation of toluene contains two stages: (1) the ligand exchange process on TIPP-I(OH)OTs, involving the substitution of the hydroxyl group and tosyloxyl group with TfOH; (2) the C-H bond activation of toluene promoted by the hypervalent iodine center with the assistance of the triflate anion...
February 22, 2017: Journal of Organic Chemistry
#4
Ryo Shintani, Nana Misawa, Tomohiro Tsuda, Ryo Iino, Mikiya Fujii, Koichi Yamashita, Kyoko Nozaki
New quinoidal fused oligosiloles containing even-number silole units have been synthesized by a rhodium-catalyzed stitching reaction. By employing [RhCl(tfb)]2 as the catalyst, the stitching efficiency was significantly improved, and up to six siloles could be fused in a quinoidal form. Through the systematic comparison of Si1-Si6' in their physical properties, the unique trend in their LUMO levels has been confirmed, which become higher with longer pi-conjugation. To understand the origin of this unusual trend, theoretical calculations have also been carried out using various model compounds, and the results indicated that the terminal indenylidene (cyclopentadienylidene) moieties in Si1-Si6 (Si1a-Si6a) are primarily responsible for this phenomenon through their frontier orbital correlations with the HOMO of the central polyene unit, which becomes higher with longer conjugation...
February 22, 2017: Journal of the American Chemical Society
#5
Martin A Mosquera, Nicholas E Jackson, Thomas J Fauvell, Matthew S J Kelley, Lin X Chen, George C Schatz, Mark A Ratner
The theoretical description of the time-evolution of excitons requires, as an initial step, the calculation of their spectra, which has been inaccessible to most users due to the high computational scaling of conventional algorithms, and accuracy issues caused by common density functionals. Previously (J. Chem. Phys., 2016, 144, 204105) we developed a simple method that resolves these issues. Our scheme is based on a two-step calculation in which a linear-response TDDFT calculation is used to generate orbitals perturbed by the excitonic state, and then a second linear-response TDDFT calculation is used to determine the spectrum of excitations relative to the excitonic state...
February 22, 2017: Journal of the American Chemical Society
#6
Qi Yao, Han-Ping Wu, Bin Xiong, Ping Han, Chuan-Sheng Zheng
Computed tomography (CT) is considered the most sensitive method for the detection of intraocular foreign bodies (IOFBs). The purpose of this study was to evaluate a new method of 3-dimentional (3D) localization of IOFBs that takes advantage of the anatomical structure of the optic nerve and to assess the clinical outcomes using this new method. Twenty-two trauma patients with IOFBs or suspected IOFBs admitted to our hospital were scanned with multislice CT (MSCT) between July and December 2003. All scanning was performed with a 16-row spiral CT in axial plane using a sequential scanning protocol...
February 2017: Journal of Huazhong University of Science and Technology. Medical Sciences
#7
Andrew C Peterson, Sheng Zhang, Sien Hu, Herta H Chao, Chiang-Shan R Li
Dysfunction of the dopaminergic ventral tegmental area (VTA) and substantia nigra pars compacta (SNc) is implicated in psychiatric disorders including attention-deficit/ hyperactivity disorder (ADHD), addiction, schizophrenia and movement disorders such as Parkinson's disease (PD). Although the prevalence of these disorders varies by age and sex, the underlying neural mechanism is not well understood. The objective of this study was to delineate the distinct resting state functional connectivity (rsFC) of the VTA and SNc and examine the effects of age, from young to middle-adulthood, and sex on the rsFC of these two dopaminergic structures in a data set of 250 healthy adults (18-49 years of age, 104 men)...
2017: Frontiers in Human Neuroscience
#8
Matthias Krause, Heike Hümpfner-Hierl, Daniel Kruber, Ina Sterker, Thomas Hierl
PURPOSE: Orbital wall decompression is routinely used to treat proptosis in endocrine orbitopathy. Until now, however, there has been no investigation to measure the area/extent of the removed walls. MATERIALS AND METHODS: The inner areas of 154 orbital walls (lateral, inferior, medial) which had been resected in 38 patients were measured using pre- and postsurgical computed tomographic data in Brainlab iPlan software. Furthermore the effect of concomitant centrolateral orbital rim advancement was calculated in 48 cases...
January 25, 2017: Journal of Cranio-maxillo-facial Surgery
#9
Joel Franco, Michael S Harris, Dominic Vernon, Taha Z Shipchandler
IMPORTANCE: Reconstruction of the midface remains a challenging task for even the most experienced surgeon, with a host of reconstructive options including free tissue transfer, allografts, or prosthetic implants. Presented here is a case of idiopathic bony destruction of the right midface in a 19year old female, creating a unique defect requiring repair. OBJECTIVE: Demonstrate a unique case of severe maxillary degeneration and discuss the associated reconstructive challenges and final repair with a prosthetic implant...
January 18, 2017: American Journal of Otolaryngology
#10
John Mack
The use of cyclic polyene perimeter-model approaches, such as Gouterman's four-orbital model and Michl's perimeter model, to analyze trends in the electronic structures and optical properties of expanded, contracted, and isomeric porphyrins is described with an emphasis on the use of magnetic circular dichroism (MCD) spectroscopy to validate the results of TD-DFT calculations. Trends in the electronic structures and optical properties of isomeric porphyrins are examined by comparing the properties of porphycenes, corrphycenes, hemiporphycenes, isoporphycenes, N-confused and neoconfused porphyrins, and norroles, whereas those of ring-contracted porphyrins are examined by comparing the properties of subporphyrins, triphyrins, and vacataporphyrins...
February 22, 2017: Chemical Reviews
#11
Przemyslaw Pawlowski, Kamil Grubczak, Jerzy Kostecki, Elzbieta Ilendo-Poskrobko, Marcin Moniuszko, Malgorzata Pawlowska, Robert Rejdak, Joanna Reszec, Janusz Mysliwiec
Graves' orbitopathy (GO) is characterized by orbital T cell infiltration. We evaluated the regulatory T (Treg) cell fractions induced with IGF-1 in Graves' disease (GD) with and without GO. Peripheral blood mononuclear cells (PBMCs) were obtained from 13 patients with GD without eye manifestations; 10 patients with active GO; and 12 patients with nodular goiter (NG). All the patients from GD, GO, and NG were subclinical hyperthyroid. We analyzed the expression of Treg cell markers (CD4, CD25, CD127(-), Foxp3) on T cells and their ability to respond to IGF-1 stimulation...
February 21, 2017: Hormone and Metabolic Research, Hormon- und Stoffwechselforschung, Hormones et Métabolisme
#12
Holger Braunschweig, Theresa Dellermann, Rian D Dewhurst, Benjamin Hupp, Thomas Kramer, James D Mattock, Jan Mies, Ashwini K Phukan, Andreas Steffen, Alfredo Vargas
Herein are reported the first complexes of compounds with boron-boron triple bonds to transition metals, in this case CuI. Three different compounds were isolated that differ in the number of copper atoms bound to the BB unit. Metallation of the B-B triple bonds causes lengthening of the B-B and B-CNHC bonds, as well as large upfield shifts of the 11B NMR signals, suggesting greater orbital interactions between the boron and transition metal atoms than those observed with recently published diboryne / alkali metal cation complexes...
February 21, 2017: Journal of the American Chemical Society
#13
Yanli Li, Jinghan Zou, Xiao-Gen Xiong, Jing Su, Hua Xie, Zejie Fei, Zichao Tang, Hong-Tao Liu
Since the renewal of the research on thorium based molten salt reactor, there is growing demand and interest in enhancing the knowledge of thorium chemistry both experimentally and theoretically. Compared with uranium, few chemical studies of thorium have been reported up to the present. Here we report the vibrational resolved photoelectron imaging of thorium monoxide anion. The electron affinity of ThO is firstly reported to be 0.707 ± 0.020 eV. Vibrational frequencies of ThO molecule and its anion are determined from Franck-Condon simulation...
February 21, 2017: Journal of Physical Chemistry. A
#14
Jesse L Berry, Kaitlin Kogachi, Hassan A Aziz, Kathleen McGovern, Emily Zolfaghari, A Linn Murphree, Rima Jubran, Jonathan W Kim
BACKGROUND: The purpose of this study was to evaluate the risk of metastatic disease and orbital recurrence in advanced retinoblastoma treated with systemic chemoreduction versus primary enucleation. METHODS: A retrospective review of patients with Group D/E retinoblastoma was conducted with data collection from 1995 to 2015. Overall, 345 eyes (294 patients) were included (165 Group D and 180 Group E). Primary outcome measures were orbital recurrence and metastatic disease...
April 2017: Pediatric Blood & Cancer
#15
Ambika Bhagi-Damodaran, Matthew A Michael, Qianhong Zhu, Julian Reed, Braddock A Sandoval, Evan N Mirts, Saumen Chakraborty, Pierre Moënne-Loccoz, Yong Zhang, Yi Lu
Haem-copper oxidase (HCO) catalyses the natural reduction of oxygen to water using a haem-copper centre. Despite decades of research on HCOs, the role of non-haem metal and the reason for nature's choice of copper over other metals such as iron remains unclear. Here, we use a biosynthetic model of HCO in myoglobin that selectively binds different non-haem metals to demonstrate 30-fold and 11-fold enhancements in the oxidase activity of Cu- and Fe-bound HCO mimics, respectively, as compared with Zn-bound mimics...
March 2017: Nature Chemistry
#16
Jisang Han, Yoon-Duck Kim, Kyung In Woo, Deepak Sobti
PURPOSE: This study's primary purpose is to assess the long-term outcomes of patients who have undergone eye-sparing surgery and adjuvant radiotherapy for adenoid cystic carcinoma of the lacrimal gland. METHODS: In this retrospective analysis, clinical records were reviewed of all patients diagnosed with adenoid cystic carcinoma of the lacrimal gland, at a single institution, between March 1998 and November 2012. Ten patients were identified as having undergone eye-sparing surgery and adjuvant radiotherapy for adenoid cystic carcinoma of the lacrimal gland...
February 17, 2017: Ophthalmic Plastic and Reconstructive Surgery
#17
Lourdes Rodríguez-Cabrera, José L Rodríguez-Loaiza, José L Tovilla-Canales, Francisca Zuazo
Three patients with a history of previous pars-plana vitrectomy, 2 of them with perfluoropropane, and 1 with sulfur hexafluoride used, experienced eyelid swelling and pain after travelling to a higher altitude city. Gas was found in the orbit and periocular tissues, causing orbital compartment syndrome in 2 of the patients. The gas persisted on these patients despite surgical intervention, so hyperbaric oxygen therapy was advised. One patient refused, the other patient responded well to this therapy and the gas disappeared...
February 17, 2017: Ophthalmic Plastic and Reconstructive Surgery
#18
Keith V Lawler, Bradley C Childs, Daniel S Mast, Kenneth R Czerwinski, Alfred P Sattelberger, Frederic Poineau, Paul M Forster
The molecular and electronic structures of the group 7 heptoxides were investigated by computational methods as both isolated molecules and in the solid-state. The metal-oxygen-metal bending angle of the single molecule increased with increasing atomic number, with Re2O7 preferring a linear structure. Natural bond orbital and localized orbital bonding analyses indicate that there is a three-center covalent bond between the metal atoms and the bridging oxygen, and the increasing ionic character of the bonds favors larger bond angles...
February 21, 2017: Inorganic Chemistry
#19
S Acharya, M S Laad, Dibyendu Dey, T Maitra, A Taraphder
The interplay between multiple bands, sizable multi-band electronic correlations and strong spin-orbit coupling may conspire in selecting a rather unusual unconventional pairing symmetry in layered Sr2RuO4. This mandates a detailed revisit of the normal state and, in particular, the T-dependent incoherence-coherence crossover. Using a modern first-principles correlated view, we study this issue in the actual structure of Sr2RuO4 and present a unified and quantitative description of a range of unusual physical responses in the normal state...
February 21, 2017: Scientific Reports
#20
Wei Luo, D X Shao, Ming-Xun Deng, W Y Deng, L Sheng
We show that quantum spin Hall (QSH) effect does not occur in a square lattice model due to cancellation of the intrinsic spin-orbit coupling coming from different hopping paths. However, we show that QSH effect can be induced by the presence of staggered magnetic fluxes alternating directions square by square. When the resulting Peierls phase takes a special value , the system has a composite symmetry ΘΡ- with Θ the time-reversal operator and Ρ- transforming the Peierls phase from γ to γ - , which protects the gapless edge states...
February 21, 2017: Scientific Reports
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