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https://www.readbyqxmd.com/read/28448957/static-vs-dynamic-dft-prediction-of-ir-spectra-of-flexible-molecules-in-the-condensed-phase-the-clcf2cf-cf3-ocf2ch3-liquid-as-a-test-case
#1
REVIEW
Daria Ruth Galimberti, Alberto Milani, Marie-Pierre Gaigeot, Stefano Radice, Claudio Tonelli, Rosaldo Picozzi, Chiara Castiglioni
First-principles molecular dynamics (FPMD) simulations in the framework of Density Functional Theory (DFT) are carried out for the prediction of the infrared spectrum of the fluorinated molecule ClCF2CF(CF3)OCF2CH3 in liquid and gas phase. This molecule is characterized by a flexible structure, allowing the co-existence of several stable conformers, that differ by values of the torsional angles. FPMD computed spectra are compared to the experimental ones, and to Boltzmann weighted IR spectra based on gas phase calculations...
April 17, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28447676/excited-state-e-%C3%A2-z-photoisomerization-mechanism-unveiled-by-ab-initio-nonadiabatic-molecular-dynamics-simulation-for-hemithioindigo-hemistilbene
#2
Meihong Yang, Chunyan Huo, Anyang Li, Yibo Lei, Le Yu, Chaoyuan Zhu
The Zhu-Nakamura formulas based on on-the-fly trajectory surface hopping dynamics simulations at the two-state-averaged CASSCF level were employed to investigate the E → Z photoisomerization mechanisms of hemithioindigo-hemistilbene (HTI) upon S1 excitation. Seven conical intersections were observed along the isomerization pathways, which were composed of double bond torsion, benzene ring torsion, inversion and pyramidalization motions, and only three of them were found to play a role in the dynamics simulations started at S1E-HTI...
April 27, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28447459/fast-torsional-artificial-muscles-from-niti-twisted-yarns
#3
Seyed M Mirvakili, Ian W Hunter
Torsional artificial muscles made of multi-walled carbon nanotube/niobium nanowire yarns have shown remarkable torsional speed and gravimetric torque. The muscle structure consists of a twisted yarn with half of its length infiltrated with a stimuli-responsive guest material such as paraffin wax. The volumetric thermal expansion of the guest material creates the torsional actuation in the yarn. In the present work, we show that this actuation mechanism is not unique to MWCNT or niobium nanowire yarns and twisted yarn of NiTi alloy fibers also produces fast torsional actuation...
April 27, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28444423/canal-of-nuck-hernia-a-multimodality-imaging-review
#4
REVIEW
Mitchell A Rees, James E Squires, Sameh Tadros, Judy H Squires
Canal of Nuck abnormalities are a rare but important cause of morbidity in girls, most often those younger than 5 years of age. The canal of Nuck, which is the female equivalent of the male processus vaginalis, is a protrusion of parietal peritoneum that extends through the inguinal canal and terminates in the labia majora. The canal typically obliterates early in life, but in some cases the canal can partially or completely fail to close, potentially resulting in a hydrocele or hernia of pelvic contents. Recognition of this entity is especially important in cases of ovarian hernia due to the risk of incarceration and torsion...
April 25, 2017: Pediatric Radiology
https://www.readbyqxmd.com/read/28442025/protective-effects-of-polydatin-on-experimental-testicular-torsion-and-detorsion-injury-in-rats
#5
Huilian Qiao, He Ma, Wanjun Cao, Hao Chen, Jinhua Wei, Zhen Li
Oxidative stress plays a critical role in the process of testicular torsion and detorsion (T/D). The purpose of the present study was to investigate the protective effect of polydatin (PD) on testicular T/D injury. Rats were randomly divided into three groups, a sham group, a group subjected to 2h torsion followed by 24h detorsion and a group subjected to T/D and injected i.p. with 20mgkg-1 PD 30min before detorsion. Unilateral orchiectomy was performed after 24h of reperfusion. Half the testes were prepared for histological examination by haematoxylin-eosin staining and the terminal deoxyribonucleotidyl transferase-mediated dUTP-digoxigenin nick end-labelling (TUNEL) technique...
April 26, 2017: Reproduction, Fertility, and Development
https://www.readbyqxmd.com/read/28441683/geometric-torsion-in-adolescent-idiopathic-scoliosis-a-new-method-to-differentiate-between-lenke-1-subtypes
#6
Jesse Shen, Samuel Kadoury, Hubert Labelle, Marjolaine Roy-Beaudry, Carl-Éric Aubin, Stefan Parent
STUDY DESIGN: Consecutive case series. OBJECTIVE: To study geometric torsion in thoracic adolescent idiopathic scoliosis (AIS) to propose it as a numerical three-dimensional (3D) parameter that quantifies the scoliosis deformity. SUMMARY OF BACKGROUND DATA: AIS is a 3D deformity of the spine. The most widely accepted and used classification systems, however, still rely on two-dimensional aspects of x-rays. Yet, a 3D classification of AIS remains elusive because there is no widely accepted 3D parameter in the clinical practice...
May 1, 2017: Spine
https://www.readbyqxmd.com/read/28441055/ex-vivo-biomechanical-evaluation-of-pigeon-columba-livia-cadaver-intact-humeri-and-ostectomized-humeri-stabilized-with-caudally-applied-titanium-locking-plate-or-stainless-steel-nonlocking-plate-constructs
#7
Brett G Darrow, Jeffrey J Biskup, Joseph P Weigel, Michael P Jones, Xie Xie, Peter K Liaw, Josh L Tharpe, Aashish Sharma, Dayakar Penumadu
OBJECTIVE To evaluate mechanical properties of pigeon (Columba livia) cadaver intact humeri versus ostectomized humeri stabilized with a locking or nonlocking plate. SAMPLE 30 humeri from pigeon cadavers. PROCEDURES Specimens were allocated into 3 groups and tested in bending and torsion. Results for intact pigeon humeri were compared with results for ostectomized humeri repaired with a titanium 1.6-mm screw locking plate or a stainless steel 1.5-mm dynamic compression plate; the ostectomized humeri mimicked a fracture in a thin cortical bone...
May 2017: American Journal of Veterinary Research
https://www.readbyqxmd.com/read/28439415/stretchable-biofuel-cells-as-wearable-textile-based-self-powered-sensors
#8
Itthipon Jeerapan, Juliane R Sempionatto, Adriana Pavinatto, Jung-Min You, Joseph Wang
Highly stretchable textile-based biofuel cells (BFCs), acting as effective self-powered sensors, have been fabricated using screen-printing of customized stress-enduring inks. Due to synergistic effects of nanomaterial-based engineered inks and the serpentine designs, these printable bioelectronic devices endure severe mechanical deformations, e.g., stretching, indentation, or torsional twisting. Glucose and lactate BFCs with the single enzyme and membrane-free configurations generated the maximum power density of 160 and 250 µW cm(-2) with the open circuit voltages of 0...
December 21, 2016: Journal of Materials Chemistry. A, Materials for Energy and Sustainability
https://www.readbyqxmd.com/read/28437505/guidelines-for-treatment-of-lateral-patella-dislocations-in-skeletally-mature-patients
#9
Michael C Liebensteiner, Florian Dirisamer, Peter Balcarek, Philip Schoettle
The incidence of lateral patella dislocations is high, particularly in young females. Beside traumatic cases, many patients present with specific anatomical factors that predispose to lateral patella dislocations (torsional abnormalities of the femur or the tibia, trochlea dysplasia, patella alta, etc). It is of utmost importance to correct those pathologic factors during concomitant procedures as isolated reconstructions of the medial patellofemoral ligament would fail in the presence of severe anatomic risk factors...
March 2017: American Journal of Orthopedics
https://www.readbyqxmd.com/read/28437504/effect-of-plate-in-close-proximity-to-empty-external-fixation-pin-site-on-long-bone-torsional-strength
#10
Fred L Speck, Randal P Morris, Ronald W Lindsey
Complex tibia fractures are often provisionally stabilized with external fixation prior to definitive fracture fixation. Bicortical defects, such as those left after removal of a fixator pin, can decrease the torsional strength of long bone. Evaluating the effect of subsequent plate fixation in close proximity to a defect on the torsional strength of the tibia is the purpose of this study. Eight groups of 5 fourth-generation left composite tibias were tested to failure in torsion. The experimental plated groups consisted of bicortical defects at 3 cm, 2 cm, and 1 cm distal to the plate end, with 1 plated group without a defect...
March 2017: American Journal of Orthopedics
https://www.readbyqxmd.com/read/28437354/complete-spondylectomy-using-orthogonal-spinal-fixation-and-combined-anterior-and-posterior-approaches-for-thoracolumbar-spinal-reconstruction-technical-nuances-and-clinical-results
#11
Hasan A Zaidi, Al-Wala Awad, Curtis A Dickman
STUDY DESIGN: Retrospective chart review. OBJECTIVE: To determine the long-term efficacy of 2-stage total en bloc spondylectomy (TES). SUMMARY OF BACKGROUND DATA: TES is a well-described technique to achieve tumor-free margins, but it is a highly destabilizing procedure that necessitates spinal reconstruction. A 2-stage anterior/posterior approach for tumor resection and instrumentation has been shown to be biomechanically superior to the single-stage approach in achieving rigid fixation, but few clinical studies with long-term outcomes exist...
May 2017: Clinical Spine Surgery
https://www.readbyqxmd.com/read/28437337/axial-plane-deformity-of-the-shoulder-in-adolescent-idiopathic-scoliosis
#12
Venugopal K Menon, Naveen Tahasildar, Haroon M Pillay, Anbuselvam M
STUDY DESIGN: Prospective observational study. OBJECTIVE: To study axial plane deformation of the shoulder in adolescent idiopathic scoliosis (AIS) and try to correlate it with curve type and surgical correction. SUMMARY OF BACKGROUND DATA: It is established that AIS is a 3-dimensional deformity. The rib hump is the most common manifestation of axial plane deformations; the least common manifestation seems to be upper trunk and shoulder rotation, which has been hitherto undescribed...
May 2017: Clinical Spine Surgery
https://www.readbyqxmd.com/read/28435716/crystal-structure-of-4-5-di-bromo-phenanthrene
#13
Nicholas S Kim, Dasan M Thamattoor
The synthesis and crystal structure of the title compound, C14H8Br2, is described. The mol-ecule is positioned on a twofold rotation axis and the asymmetric unit consists of half a mol-ecule with the other half being generated by symmetry. The presence of two large bromine atoms in the bay region significantly distorts the mol-ecule from planarity and the mean planes of the two terminal rings of the phenanthrene system are twisted away from each other by 28.51 (14)°. The torsion angle between the two C-Br bonds is 74...
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28435714/crystal-structure-and-hirshfeld-surface-analysis-of-ethyl-5-phenyl-isoxazole-3-carboxyl-ate
#14
Althaf Shaik, Sivapriya Kirubakaran, Vijay Thiruvenkatam
The title compound, C12H11NO3, is an inter-mediate used in the synthesis of many drug-like mol-ecules. The mol-ecule is almost planar, with the phenyl ring inclined to the isoxazole ring by 0.5 (1)°. The ester moiety has an extended conformation and is almost in the same plane with respect to the isoxazole ring, as indicated by the O-C-C-N torsion angle of -172.86 (18)°. In the crystal, mol-ecules are linked via pairs of C-H⋯O hydrogen bonds with the same acceptor atom, forming inversion dimers with two R2(1)(7) ring motifs...
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28435707/crystal-structure-of-methyl-4r-4-4-meth-oxy-benzo-yl-4-1r-1-phenyl-eth-yl-carbamo-yl-butano-ate
#15
Alejandro Manchado, Mateo M Salgado, Álvaro Vicente, David Díez, Francisca Sanz, Narciso M Garrido
The title compound, C22H25NO5, was prepared by CAN [cerium(IV) ammonium nitrate] oxidation of the corresponding β-lactam. The dihedral angle between the benzene rings is 13.3 (4)° and the C-N-C(=O)-C torsion angle is 176.1 (6)°. In the crystal, amide-C(4) N-H⋯O and reinforcing C-H⋯O hydrogen bonds link the mol-ecules into infinite [010] chains. Further C-H⋯O hydrogen bonds cross-link the chains in the c-axis direction.
April 1, 2017: Acta Crystallographica. Section E, Crystallographic Communications
https://www.readbyqxmd.com/read/28430541/a-comprehensive-approach-to-hepatic-vascular-disease
#16
Khaled M Elsayes, Akram M Shaaban, Sarah M Rothan, Sanaz Javadi, Beatrice L Madrazo, Rosa P Castillo, Victor J Casillas, Christine O Menias
The liver has a complex vascular supply, which involves the inflow of oxygenated blood through the hepatic artery (systemic circulation) and deoxygenated blood through the portal vein (portal circulation), as well as the outflow of deoxygenated blood through the hepatic veins to the inferior vena cava. A spectrum of vascular variants can involve the liver. Some of these variants may result in areas of enhancement that can mimic more serious pathologic conditions. In this article, the authors discuss a spectrum of variants and pathologic conditions that may involve the liver vasculature...
April 21, 2017: Radiographics: a Review Publication of the Radiological Society of North America, Inc
https://www.readbyqxmd.com/read/28430342/safety-and-efficacy-outcomes-of-zsi-475-penile-prosthesis
#17
Mariusz Blewniewski, Ireneusz Ostrowski, Tobias Pottek, Frank Neugart, Janusz Ciechan, Christophe Llorens, Waldemar Rozanski
OBJECTIVE: The aim of this study was to demonstrate safety and efficacy of ZSI 475 hydraulic penile prosthesis three components. Preparation, procedure and functional results are similar to AMS 700 and Coloplast Titan. This study was conducted from September 2012 to December 2016. PATIENTS AND METHOD: From September 2012 to December 2016, 29 ZSI 475 hydraulic penile prostheses three components were implanted by six surgeons in 28 patients in five European centres...
April 20, 2017: Urologia
https://www.readbyqxmd.com/read/28429952/rare-cases-imitating-acute-appendicitis-three-case-reports-and-a-review-of-literature
#18
L Kunovsky, Z Kala, L Mitas, V Can, J Dolina, E Nemcová, L Klvacova, T Gajdosova, I Penka
Acute appendicitis with its characteristic clinical course is one of the most common diagnoses that require urgent surgery. The following three case reports present patients with symptoms typical of acute appendicitis which was, however, not confirmed intraoperatively. Preoperative CT or MRI were not requested because symptoms clearly indicated acute appendicitis. The first case describes a male patient with right-sided diverticulitis, the second case report involves a pregnant woman in 33rd week of gestation with right adnexal torsion due to a dermoid cyst, and in the last report, a case of spontaneous perforation of appendiceal mucinous neoplasm is presented...
2017: Rozhledy V Chirurgii: Měsíčník Československé Chirurgické Společnosti
https://www.readbyqxmd.com/read/28429759/dual-mechanisms-of-grain-refinement-in-a-fecocrni-high-entropy-alloy-processed-by-high-pressure-torsion
#19
Wenqian Wu, Min Song, Song Ni, Jingshi Wang, Yong Liu, Bin Liu, Xiaozhou Liao
An equiatomic FeCoCrNi high-entropy alloy with a face-centered cubic structure was fabricated by a powder metallurgy route, and then processed by high-pressure torsion. Detailed microscopy investigations revealed that grain refinement from coarse grains to nanocrystalline grains occurred mainly via concurrent nanoband (NB) subdivision and deformation twinning. NB-NB, twin-NB and twin-twin interactions contributed to the deformation process. The twin-twin interactions resulted in severe lattice distortion and accumulation of high densities of dislocations in the interaction areas...
April 21, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28429723/pressure-self-focusing-effect-and-novel-methods-for-increasing-the-maximum-pressure-in-traditional-and-rotational-diamond-anvil-cells
#20
Biao Feng, Valery I Levitas
The main principles of producing a region near the center of a sample, compressed in a diamond anvil cell (DAC), with a very high pressure gradient and, consequently, with high pressure are predicted theoretically. The revealed phenomenon of generating extremely high pressure gradient is called the pressure self-focusing effect. Initial analytical predictions utilized generalization of a simplified equilibrium equation. Then, the results are refined using our recent advanced model for elastoplastic material under high pressures in finite element method (FEM) simulations...
April 21, 2017: Scientific Reports
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