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https://www.readbyqxmd.com/read/29210576/valence-band-engineering-of-layered-bismuth-oxyhalides-toward-stable-visible-light-water-splitting-madelung-site-potential-analysis
#1
Daichi Kato, Kenta Hongo, Ryo Maezono, Masanobu Higashi, Hironobu Kunioku, Masayoshi Yabuuchi, Hajime Suzuki, Hiroyuki Okajima, Chengchao Zhong, Kousuke Nakano, Ryu Abe, Hiroshi Kageyama
A layered oxychloride Bi4NbO8Cl is a visible-light responsive catalyst for water splitting, with its remarkable stability ascribed to the highly dispersive O-2p orbitals in the valence band, the origin of which, however, remains unclear. Here we systematically investigate four series of layered bismuth oxyhalides, BiOX (X = Cl, Br, I), Bi4NbO8X (X = Cl, Br), Bi2GdO4X (X = Cl, Br) and SrBiO2X (X = Cl, Br, I) and found that Madelung site potentials of anions capture essential features of the valence band structures of these materials...
December 6, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/29139294/improved-electrostatic-embedding-for-fragment-based-chemical-shift-calculations-in-molecular-crystals
#2
Joshua D Hartman, Ashwin Balaji, Gregory J O Beran
Fragment-based methods predict nuclear magnetic resonance (NMR) chemical shielding tensors in molecular crystals with high accuracy and computational efficiency. Such methods typically employ electrostatic embedding to mimic the crystalline environment, and the quality of the results can be sensitive to the embedding treatment. To improve the quality of this embedding environment for fragment-based molecular crystal property calculations, we borrow ideas from the embedded ion method to incorporate self-consistently polarized Madelung field effects...
November 15, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29117834/open-wedge-osteotomy-with-ulnar-shortening-for-madelung-deformity-using-a-computer-generated-template
#3
Sho Yanagisawa, Takehiko Takagi, Tsuyoshi Murase, Yuka Kobayashi, Masahiko Watanabe
A variety of osteotomies have been reported to correct Madelung deformity using plain radiographs. However, evaluation of the deformity using 2-dimensional plain radiography is difficult because of its complex 3-dimensional nature. Therefore, we performed corrective osteotomy using recently developed 3D simulation technology on an adult woman with Madelung deformity, and achieved an excellent outcome. In this study, we calculated the amount of parallel displacement as well as the rotational angle for more precise correction, and performed open wedge osteotomy...
December 2017: Journal of Hand Surgery Asian-Pacific Volume
https://www.readbyqxmd.com/read/29101526/-developmental-neurology-networked-medicine-and-new-perspectives
#4
REVIEW
U Tacke, H Weigand-Brunnhölzl, A Hilgendorff, R M Giese, A W Flemmer, H König, B Warken-Madelung, M Arens, N Hesse, A S Schroeder
Developmental neurology is one of the major areas of neuropediatrics and is among other things (legally) responsible for monitoring the motor, cognitive and psychosocial development of all infants using standardized monitoring investigations. The special focus is on infants born at risk and/or due to premature birth before 32 weeks of gestation or a birth weight less than 1500 g. Early diagnosis of deviations from normal, age-related development is a prerequisite for early interventions, which may positively influence development and the long-term biopsychosocial prognosis of the patients...
November 3, 2017: Der Nervenarzt
https://www.readbyqxmd.com/read/28959878/degradation-mechanism-of-dimethyl-carbonate-dmc-dissociation-on-the-licoo2-cathode-surface-a-first-principles-study
#5
Liyuan Huai, Zhenlian Chen, Jun Li
The degradation mechanism of dimethyl carbonate electrolyte dissociation on the (010) surfaces of LiCoO2 and delithiated Li1/3CoO2 were investigated by periodic density functional theory. The high-throughput Madelung matrix calculation was employed to screen possible Li1/3CoO2 supercells for models of the charged state at 4.5 V. The result shows that the Li1/3CoO2(010) surface presents much stronger attraction toward dimethyl carbonate molecule with the adsorption energy of -1.98 eV than the LiCoO2(010) surface does...
October 18, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28951714/the-use-of-high-tumescent-power-assisted-liposuction-in-the-treatment-of-madelung-s-collar
#6
Henryk Witmanowski, Łukasz Banasiak, Grzegorz Kierzynka, Jarosław Markowicz, Jerzy Kolasiński, Katarzyna Błochowiak, Paweł Szychta
No abstract text is available yet for this article.
August 2017: Postȩpy Dermatologii i Alergologii
https://www.readbyqxmd.com/read/28905995/leptomeningeal-collateral-status-predicts-outcome-after-middle-cerebral-artery-occlusion
#7
C F Madelung, C Ovesen, C Trampedach, A Christensen, I Havsteen, C K Hansen, H Christensen
OBJECTIVES: Perfusion through leptomeningeal collateral vessels is a likely pivotal factor in the outcome of stroke patients. We aimed to investigate the effect of collateral status on outcome in a cohort of unselected, consecutive stroke patients with middle cerebral artery occlusion undergoing reperfusion therapy. MATERIALS AND METHODS: This retrospectively planned analysis was passed on prospectively collected data from 187 consecutive patients with middle cerebral artery occlusion admitted within 4...
September 14, 2017: Acta Neurologica Scandinavica
https://www.readbyqxmd.com/read/28842804/on-understanding-the-chemical-origin-of-band-gaps
#8
J Contreras-García, Carlos Cardenas
Conceptual DFT and quantum chemical topology provide two different approaches based on the electron density to grasp chemical concepts. We present a model merging both approaches, in order to obtain physical properties from chemically meaningful fragments (bonds, lone pairs) in the solid. One way to do so is to use an energetic model that includes chemical quantities explicitly, so that the properties provided by conceptual DFT are directly related to the inherent organization of electrons within the regions provided by topological analysis...
August 25, 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28812880/an-exceptionally-narrow-band-gap-%C3%A2-4-ev-silicate-predicted-in-the-cubic-perovskite-structure-basio3
#9
Hidenori Hiramatsu, Hitoshi Yusa, Ryo Igarashi, Yasuo Ohishi, Toshio Kamiya, Hideo Hosono
The electronic structures of 35 A(2+)B(4+)O3 ternary cubic perovskite oxides, including their hypothetical chemical compositions, were calculated by a hybrid functional method with the expectation that peculiar electronic structures and unique carrier transport properties suitable for semiconductor applications would be hidden in high-symmetry cubic perovskite oxides. We found unique electronic structures of Si-based oxides (A = Mg, Ca, Sr, and Ba, and B = Si). In particular, the unreported cubic BaSiO3 has a very narrow band gap (4...
August 16, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28791470/madelung-s-disease-is-insobriety-the-chief-cause
#10
Yuan Gao, Ji-Lin Hu, Xian-Xiang Zhang, Mao-Shen Zhang, Yun Lu
BACKGROUND: Madelung's disease (MD) is a rare disease of unknown etiology that is characterized by massive fatty deposits distributed in a symmetrical pattern mainly in the head, neck, and upper trunk. Here, we sought to explore the pathogeny and treatment of MD. METHODS: We enrolled ten patients who underwent surgical operations and one patient who refused an operation at our hospital between January 2009 and December 2016. We collected their medical histories and the preoperative and postoperative serological indices...
October 2017: Aesthetic Plastic Surgery
https://www.readbyqxmd.com/read/28637461/prenatal-exposure-to-antifungal-medication-may-change-anogenital-distance-in-male-offspring-a-preliminary-study
#11
Djamilla Madelung Mogensen, Maria Bergkvist Pihl, Niels E Skakkebæk, Helle Raun Andersen, Anders Juul, Henriette Boye Kyhl, Shanna Swan, David Møbjerg Kristensen, Marianne Skovager Andersen, Dorte Vesterholm Lind, Tina Kold Jensen
BACKGROUND: Vaginal candidiasis is frequent among pregnant women and it is treated with anti-fungal medication (conazoles). Conazoles have anti-androgenic properties and prenatal exposure in rodents is associated with a shorter (less masculine) anogenital distance (AGD) in male offspring. To our knowledge this has never been studied in humans. METHOD: In the Odense Child Cohort pregnant women residing in Odense municipality, Denmark, were recruited at gestational age 8-16 weeks between 2010 and 2012...
June 21, 2017: Environmental Health: a Global Access Science Source
https://www.readbyqxmd.com/read/28630220/beyond-cervical-lipomas-myoclonus-gait-disorder-and-multisystem-involvement-leading-to-mitochondrial-disease
#12
Roberto López-Blanco, Ana Rojo-Sebastián, Maria Henedina Torregrosa-Martínez, Alberto Blazquez
Madelung's disease (benign symmetric lipomatosis) is a rare syndrome in which there are multiple lipomas around the neck, upper limbs and trunk in the context of chronic alcoholism. We report on a female patient with lipomas and slightly progressive myoclonus, neuropathy, myopathy, ataxia and respiratory systemic involvement (labelled in the past as Madelung's disease). Multisystem involvement and family history of lipomas led to the development of mitochondrial genetic tests, which can assess two concurrent mitochondrial mutations: the m...
June 19, 2017: BMJ Case Reports
https://www.readbyqxmd.com/read/28623871/simple-computing-of-the-viscosity-of-water-dioxane-mixtures-according-to-a-fluctuating-spc-e-ih-interstitial-model
#13
Anis Ghazouani, Jalel M'halla
In this contribution, we propose a new simple and fast computing approach to model liquid water and water-1,4 dioxane mixture, which is intermediate between molecular dynamics calculation and lattice fluid H-bonding theory in which water molecules are arranged according to a fluctuating hexagonal Ih network. It generalizes the interstitial mixture models of Samoilov and Pauling by increasing the number of spatial configurations into the space of phases due to the addition of rotations and vibrations of the molecules around their equilibrium positions...
June 17, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28532519/a-case-of-severe-obstructive-sleep-apnoea-in-madelung-s-disease-treated-by-lateral-pharyngoplasty
#14
V Pinto, P G Morselli, D Tassone, O Piccin
BACKGROUND: Madelung's disease is a rare disorder characterised by the presence of multiple, symmetric, non-capsulated fat masses in the face, neck and other areas of upper extremities. In some cases, severe clinical complications such as upper airway compression can occur. CASE REPORT: A 56-year-old man affected by Madelung's disease complained of snoring and severe daytime sleepiness. Polysomnography revealed severe obstructive sleep apnoea. An attempt to treat sleep apnoea by continuous positive airway pressure failed because of poor compliance...
September 2017: Journal of Laryngology and Otology
https://www.readbyqxmd.com/read/28438119/dfi-seq-identification-of-environment-specific-gene-expression-in-uropathogenic-escherichia-coli
#15
Michelle Madelung, Tina Kronborg, Thomas Koed Doktor, Carsten Struve, Karen Angeliki Krogfelt, Jakob Møller-Jensen
BACKGROUND: During infection of the urinary tract, uropathogenic Escherichia coli (UPEC) are exposed to different environments, such as human urine and the intracellular environments of bladder epithelial cells. Each environment elicits a distinct bacterial environment-specific transcriptional response. We combined differential fluorescence induction (DFI) with next-generation sequencing, collectively termed DFI-seq, to identify differentially expressed genes in UPEC strain UTI89 during growth in human urine and bladder cells...
April 24, 2017: BMC Microbiology
https://www.readbyqxmd.com/read/28395948/rare-case-of-madelung-s-disease
#16
Divyanshoo R Kohli, Daniel P Luppens, Scott C Matherly
No abstract text is available yet for this article.
April 7, 2017: Clinical Gastroenterology and Hepatology
https://www.readbyqxmd.com/read/28266297/surgical-treatment-of-a-rare-reverse-madelung-deformity-in-11-years-female-patient
#17
Alexandru Ulici, Daniel Catalin Florea, Iulia Tevanov, Dan Zaharie, Madalina Carp
Madelung deformity is an abnormality of the distal part of the forearm due to a growth arrest in the distal radial physis creating an increase of the radial tilt angle associated with a dorsal subluxation of the distal ulna in most cases. It is a rare condition which represents only 1.7% of hand deformities being characterized by the presence of an abnormal structure, Vickers ligament, that tethers the distal radius to the lunate bone. Although it is believed to be a congenital disorder, the symptoms are absent till late childhood...
January 2017: Chirurgia
https://www.readbyqxmd.com/read/28217351/k1-2x-ni1-x-fe2-aso4-3-x-0-125-un-nouvel-ars%C3%A3-niate-%C3%A3-structure-de-type-%C3%AE-crpo4
#18
Ridha Ben Smail, Mohamed Faouzi Zid
A new arsenate K1+2x Ni1-x Fe2(AsO4)3 (x = 1/8) {potassium nickel diiron(III) tris-[arsenate(V)]} was synthesized using a flux method and its crystal structure was determined from single-crystal X-ray diffraction data. This material was also characterized by qualitative energy dispersive X-ray spectroscopy (EDS) analysis. The crystal structure belongs to the α-CrPO4-structure type, space group Imma. It consists of a three-dimensional-framework built up from FeO6 and Ni0.875□1.25O6-octa-hedra and AsO4-tetra-hedra that are sharing corners and/or edges, generating tunnels running along the [010] and [001] directions in which the potassium cations are located...
February 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28104017/-lymphadenectomy-using-dissection-and-protection-of-carotid-sheath-and-main-nerves-in-surgery-for-benign-diseases-in-the-neck
#19
J Wu, Y H Liu, K L Wu, X H Li, C B Gao, Y Zhao
Objective: To investigate the significance of lymphadenectomy using dissection and protection of carotid sheath and main nerves in treating complex benign disease of neck. Methods: A total of 54 cases with benign diseases in neck who received the protective surgical treatments were reviewed. There were 25 cases of recurrent branchial fistula, 15 cases of lymphoid tuberculosis, 5 cases of cystic hygroma, 5 cases of racemose angioma, and 4 cases of Madelung's disease. According to the location and extent of disease, all cases received operation with dissection and protection of carotid sheath and main nerves to removal lesions with lymphoid tissue and fat-connective tissue...
January 7, 2017: Zhonghua Er Bi Yan Hou Tou Jing Wai Ke za Zhi, Chinese Journal of Otorhinolaryngology Head and Neck Surgery
https://www.readbyqxmd.com/read/28088137/forces-on-nuclei-moving-on-autoionizing-molecular-potential-energy-surfaces
#20
Nimrod Moiseyev
Autoionization of molecular systems occurs in diatomic molecules and in small biochemical systems. Quantum chemistry packages enable calculation of complex potential energy surfaces (CPESs). The imaginary part of the CPES is associated with the autoionization decay rate, which is a function of the molecular structure. Molecular dynamics simulations, within the framework of the Born-Oppenheimer approximation, require the definition of a force field. The ability to calculate the forces on the nuclei in bio-systems when autoionization takes place seems to rely on an understanding of radiative damages in RNA and DNA arising from the release of slow moving electrons which have long de Broglie wavelengths...
January 14, 2017: Journal of Chemical Physics
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