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CT theory and use

R J Charlton, R M Fogarty, S Bogatko, T J Zuehlsdorff, N D M Hine, M Heeney, A P Horsfield, P D Haynes
An ab initio study of the effects of implicit and explicit hosts on the excited state properties of pentacene and its nitrogen-based derivatives has been performed using ground state density functional theory (DFT), time-dependent DFT, and ΔSCF. We observe a significant solvatochromic redshift in the excitation energy of the lowest singlet state (S1 ) of pentacene from inclusion in a p-terphenyl host compared to vacuum; for an explicit host consisting of six nearest neighbour p-terphenyls, we obtain a redshift of 65 meV while a conductor-like polarisable continuum model (CPCM) yields a 78 meV redshift...
March 14, 2018: Journal of Chemical Physics
Blaine McCarthy, Ryan Pearson, Chern-Hooi Lim, Steven M Sartor, Niels H Damrauer, Garret M Miyake
Through the study of structure-property relationships using a combination of experimental and computational analyses, a number of phenoxazine derivatives have been developed as visible light-absorbing, organic photoredox catalysts (PCs) with excited state reduction potentials rivaling those of highly reducing transition metal PCs. Time-dependent density functional theory (TD-DFT) computational modeling of the photoexcitation of N-aryl and core modified phenoxazines guided the design of PCs with absorption profiles in the visible regime...
March 7, 2018: Journal of the American Chemical Society
Mikhail A Filatov, Safakath Karuthedath, Pavel M Polestshuk, Susan Callaghan, Keith J Flanagan, Maxime Telitchko, Thomas Wiesner, Frédéric Laquai, Mathias O Senge
A family of heavy atom-free BODIPY-anthracene dyads (BADs) exhibiting triplet excited state formation from charge-transfer states is reported. Four types of BODIPY scaffolds, different in the alkyl substitution pattern, and four anthracene derivatives have been used to access BADs. Fluorescence and intersystem crossing (ISC) in these dyads depend on donor-acceptor couplings and can be accurately controlled by substitution or media polarity. Under conditions that do not allow charge transfer (CT), the dyads exhibit fluorescence with high quantum yields...
March 7, 2018: Physical Chemistry Chemical Physics: PCCP
Qinghe Wu, Donglin Zhao, Matthew Bryant Goldey, Alexander S Filatov, Valerii Sharapov, Yamil J Colon, Zhengxu Cai, Wei Chen, Juan J de Pablo, Giulia Galli, Luping Yu
Two types of electron acceptors were synthesized by coupling two kinds of electron rich cores with four equivalent perylene diimide (PDI) at the α-position. With fully aromatic cores, TPB and TPSe have -orbitals spread continuously over the whole aromatic conjugated backbone, unlike TPC and TPSi which contain isolated PDI units due to the use of a tetrahedron carbon or silicon linker. Density functional theory calculations of the projected density of states showed that the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals for TPB are localized in separate regions of space...
March 2, 2018: ACS Applied Materials & Interfaces
Yinsheng Li, John William Garrett, Ke Li, Yijing Wu, Kevin Johnson, Sebastian Schafer, Charles Strother, Guang-Hong Chen
Time-resolved C-arm cone-beam CT (CBCT) angiography (TR-CBCTA) images can be generated from a series of CBCT acquisitions that satisfy data sufficiency condition in analytical image reconstruction theory. In this work, a new technique was developed to generate TR-CBCTA images from a single short-scan CBCT data acquisition with contrast media injection. The reconstruction technique enabling this application is a previously developed image reconstruction technique, Synchronized Multi-Artifact Reduction with Tomographic Reconstruction (SMART-RECON)...
March 1, 2018: Physics in Medicine and Biology
Arun K Pal, Thomas J Duignan, Jochen Autschbach
Linear polarizabilities (α) and second hyperpolarizabilities (γ) of unsubstituted azobenzenes and 'push-pull' azobenzene derivatives are investigated using Kohn-Sham theory (KST) and coupled-cluster (CC) approaches. Various standard exchange-correlation functionals as well as a non-empirically 'tuned' long-range corrected (LC) functional with range-separated exchange are used in the KST calculations. When compared to correlated ab initio calculations and measurements, the tuned functional gives accurate low-energy excitation energies, especially for charge transfer (CT) transitions, and performs well for α...
February 27, 2018: Physical Chemistry Chemical Physics: PCCP
Ebenezer Owusu-Addo, Andre M N Renzaho, Ben J Smith
Cash transfer programs (CTs) have been rigorously evaluated since their inception in the 1990s. However, to date, there has been no study critically examining the utility of the methodological approaches used to evaluate CTs. This article reviews the approaches used to evaluate CTs in sub-Saharan Africa (SSA) to provide recommendations for improving future CTs evaluations. We conducted searches for CTs evaluation studies in SSA in the peer-reviewed and grey literature using electronic databases, hand searching of selected journals, organisational websites, Google Scholar and Scirus Internet search engines...
February 14, 2018: Evaluation and Program Planning
Puzi Wang, Rongli Xie, Zhifeng Zhao, Jiajun Ren, Jian Fei
RATIONALE: Autoimmune pancreatitis is a form of chronic pancreatitis, characterized by diffused enlargement of the pancreas and irregular narrowing of the main pancreatic duct. The theory that portal hypertension is associated with autoimmune pancreatitis has not been emphasized. In addition, only a few studies report that the gastrointestinal tract hemorrhage caused by portal hypertension is associated with autoimmune pancreatitis. PATIENT CONCERNS: The patient was a 61-year-old male with pancreas occupying lesion detected in a physical examination...
February 2018: Medicine (Baltimore)
S A Pervukhin, A M Ageenko, M N Lebedeva, R I Golikov
Lumbar epidural anesthesia is a commonly used anaesthetic technique for trauma and orthopedic surgery of the lower extremities. One of the rare complications of epidural anesthesia is pneumocephalia. The article describes a case of pneumocephalia after epidural anesthesia performed for anesthetic management of the hip replacement surgery. Eight hours after the epidural anesthesia the patient had depression of consciousness progressing to coma. Computed tomog- raphy of the brain detected pneumocephalia. Symptomatic treatment provided a regression of neurological deficit...
September 2017: Anesteziologiia i Reanimatologiia
Yunlong Wang, Mengshi Wang, Kaiyue Fan, Tongde Li, Tingxu Yan, Bo Wu, Kaishun Bi, Ying Jia
ETHNOPHARMACOLOGICAL RELEVANCE: Alpinae Oxyphyllae Fructus (AOF) with warming and tonifying the kidney and spleen, anti-salivation, anti-polyuria and anti-diarrhea functions is the dried ripe fruits of Alpinia oxyphylla Miq. (Zingiberaceae). As a traditional Chinese medicine, its application history is very long. AIMS OF THE STUDY: The purpose of our study is to investigate the effects of different solvent extracts from AOF on lipopolysaccharide (LPS)-induced animal model of Alzheimer's disease (AD) to elucidate the traditional medical theories with modern pharmacological methods and provide a reference for further clarifying its active components and mechanisms...
February 12, 2018: Journal of Ethnopharmacology
W H van Harten, N Goedbloed, A H Boekhout, S Heintzbergen
BACKGROUND: In general, patients with a cancer suspicion visit the hospital multiple times before diagnosis is completed. Using various "operations management" techniques a few fast track diagnostic services were implemented in the Netherlands Cancer Institute (NKI) in 2006. Growing patient numbers and increasing process complexity, led to diminished service levels. To decrease the amount of patient visits and to extend these services beyond the (obvious) breast cancer services, fast track diagnostics is now implemented for all 18 cancer types that present with a frequency of minimally one per week...
February 7, 2018: BMC Health Services Research
Ciro Achille Guido, Benedetta Mennucci, Giovanni Scalmani, Denis Jacquemin
We compare different response schemes for coupling continuum solvation models to Time-Dependent Density Functional Theory (TD-DFT) for the determination of the solvent effects on the excited state dipole moments of solvated molecules. In particular, Linear-Response (LR) and State-Specific (SS) formalisms are compared. Using twenty low-lying electronic excitations, displaying both localized and charge-transfer character, this study highlights the importance of applying a SS model not only for the calculation of energies, as previously reported (J...
January 31, 2018: Journal of Chemical Theory and Computation
I Mandal, S Paul, R Venkatramani
The absorption of light by proteins can induce charge transfer (CT) transitions in the UV-visible range of the electromagnetic spectrum. Metal-ligand complexes or active site prosthetic groups which absorb in the visible region exhibit prominent CT transitions. Furthermore, the protein backbone also exhibits CT transitions in the far UV range. In this manuscript, we present a detailed computational study of new near UV-visible CT transitions that involve amino acids with charged side chains. Specifically, using time dependent density functional theory calculations, we examine the absorption spectra of naturally charged amino acids (Lys, Glu, Arg, Asp and His), extracted from solution phase protein structures generated by classical molecular dynamics simulations, and phosphorylated amino acids (Tyr, Thr and Ser) from experimentally determined protein structures...
January 23, 2018: Faraday Discussions
Yingxia Liu, Ziad Saleh, Yulin Song, Maria Chan, Xiang Li, Chengyu Shi, Xin Qian, Xiaoli Tang
Segmentation of prostate Cone Beam CT (CBCT) images is an essential step towards real-time adaptive radiotherapy (ART). It is challenging for Calypso patients, as more artifacts generated by the beacon transponders are present on the images. We herein propose a novel wavelet-based segmentation algorithm for rectum, bladder, and prostate of CBCT images with implanted Calypso transponders. For a given CBCT, a Moving Window-Based Double Haar (MWDH) transformation is applied first to obtain the wavelet coefficients...
August 2017: International Journal of Medical Physics, Clinical Engineering and Radiation Oncology
Federica Maschietto, Marco Campetella, Michael J Frisch, Giovanni Scalmani, Carlo Adamo, Ilaria Ciofini
With the aim of investigating qualitatively and quantitatively the impact of using excited state relaxed or unrelaxed density for the estimation of nature and characteristic of electronic excited states, we analyzed the behavior of 52 exchange correlation functionals for the prediction of density-based indexes such as those recently introduced in literature to evaluate the charge transfer distance (DCT ) (Le Bahers et al. J. Chem. Theory Comput. 2011, 7, 2498) in the case of a prototype family of push-pull dyes...
January 10, 2018: Journal of Computational Chemistry
S P Chang, Y Yang, L Q Shi, Y W Liu, Y Liu, Q Ma
Our aim was to improve the accuracy of measurement of the angulation and the shortening of the height of the ramus in fractures of the mandibular condyle using modified methods. We analysed spiral computed tomography (CT) of 67 unilateral fractures with the OsiriX v 5.0 (©Pixmeo Sarl) and Mimics 19.0 (©2016 Materialise NV, Belgium) and analysed them with SPSS (version 24.0, IBM® SPSS® ). Angulation was measured using both the traditional method and our modified method. The results showed significant difference (p = 0...
February 2018: British Journal of Oral & Maxillofacial Surgery
Eduardo Gomez, Mario Gutiérrez, Miquel Moreno, Ichiro Hisaki, Schoichi Nakagawa, Abderrazzak Douhal
In this work, we report on the results of theoretical and experimental studies of a series of dehydrobenzoannulene (DBA) derivatives (Nu-T12 [5,6,11,12,17,18-hexadehydrotribenzo[a,e,i]cyclododecene], T12-COOMe [5,6,11,12,17,18-hexadehydro-2,3,8,9,14,15-hexakis(4-methoxycarbonylphenyl)tribenzo[a,e,i]cyclododecene] and T12-COOH [5,6,11,12,17,18-hexadehydro-2,3,8,9,14,15-hexakis(4-carboxyphenyl)tribenzo[a,e,i]cyclododecene]) in N,N'-dimethylformamide (DMF) solutions. The theoretical and experimental findings show that the S0 → S1 transition of these molecules is forbidden...
January 5, 2018: Physical Chemistry Chemical Physics: PCCP
Said Sönmez, Bayram Şahin, Beldan Polat, Şenol Çomoğlu, Kadir Serkan Orhan
Spontaneous cerebrospinal fluid (CSF) otorrhea frequently occurs without temporal bone trauma, fracture, surgery, or any identifiable causes. It is usually associated with tegmen tympani defects of the temporal bone in adults. The congenital origin theory and the arachnoid granulation theory have been accepted to explain the tegmen tympani defect. Magnetic resonance imaging (MRI) and computed tomography (CT) are used to show the defects, brain tissue, and the meninges. We recently encountered three cases of spontaneous CSF otorrhea with a defect on the tegmental plate of the temporal bone...
December 14, 2017: Journal of International Advanced Otology
Frank Jonker, Cees Jonker, Laura Bronzwaer, Erik Scherder
OBJECTIVE: Amygdalohippocampectomy (AHE) is the resective surgery for medically intractable mesial temporal lobe epilepsy. To date no study has investigated a wide range of neuropsychiatric symptoms in right AHE outpatients. PATIENTS AND METHODS: Three patients with right AHE participated in this study. The control group are patients with cognitive complaints with no history of epilepsy or neurological impairment and no structural abnormalities on the MRI/CT. We expected no difference in verbal memory compared to the controls...
January 2018: Clinical Neurology and Neurosurgery
Emily L Lin, Jonathan M Bock, Carlton J Zdanski, Julia S Kimbell, Guilherme J M Garcia
OBJECTIVES: Subglottic stenosis (SGS) is one of the most common airway disorders in pediatric patients. Currently, treatment decisions rely primarily on the Cotton-Myer scale, which classifies SGS severity based on percentage reduction in airspace cross-sectional area (CSA). However, the precise relationship between upper airway resistance and subglottic CSA is unknown. We hypothesize that airway resistance can be described by the Bernoulli Obstruction Theory, which predicts that airway resistance is inversely proportional to airspace CSA ( R∝A-1) in cases of severe constriction...
November 24, 2017: Laryngoscope
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