gebhart/patrepeval huggingface dataset:
Basis set and functional effects on excited‐state properties: Three bicyclic chromogens as working examples (2012)

Abstract We have computed, at the time‐department density functional theory, TD‐DFT level of approximation, the ground‐ and excited‐state properties of three typical chromophores, namely indole, coumarin, and benzofurazan, using six functionals (B3LYP, B3P86, PBE0, BMK, BH&amp;HLYP, and CAM‐B3LYP) and four atomic basis sets (BSs), the larger being 6‐311++G(2d,2p). It turned out that diffuse functions are necessary to obtain correct vertical transition energies. The selected functional mainly impacts on these energies, but the differences of vibrational energies between the ground‐ and excited‐states are almost BS and functional independent. The adiabatic gap estimated with total energies or with Gibbs free enthalpies are nearly the same provided the ZPVE effects are accounted for. Int J Quantum Chem, 2012. © 2012 Wiley Periodicals, Inc.
Preliminary evaluation of two fluorescence imaging methods for the detection and the delineation of basal cell carcinomas of the skin (2000)

The two complementary approaches considered in the present study show promise for skin tumor detection and delineation based on specific fluorescence features.
Ab initio fragment orbital‐based theory (2003)

Abstract A new formulation of ab initio theory is presented that treats a large molecule in terms of wave functions of its constituent molecular subunits (to be called fragments). The method aims to achieve near conventional ab initio accuracy but using a truncated set of fragment orbitals with a consequent drastic reduction of computing time and storage requirement. Illustrative calculations are presented for the molecule amino‐nitro‐stilbene. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003
Diffusion Research with Nanoporous Material (2021)

Abstract Owing to their potential for eco-friendly matter upgrading by molecular sieving and shape-selective conversion, nanoporous materials are among the pioneers of green chemistry. The performance of their application is often controlled by diffusion, i.e. the rate of mass transfer within these materials. This mass transfer, however, is rather complex and subject to numerous influences. Unambiguous diffusion measurement has thus remained a challenge to this day with errors in the interpretation of experimental data being all too common. The present feature reports the efforts of an IUPAC initiative to overcome these limitations.
Extended detection range using a polyphase CW modulation with an efficient number theoretic correlation process (2017)

A method for simulating and processing a coherent low probability of intercept (LPI) radar transmitting a continuous wave (CW) polyphase code (i.e. P4-RSNS) in coherent sea clutter and noise is discussed. A design process to achieve the necessary LPI radar range, Doppler, and coherent integration processing gains and associated losses is demonstrated for a 10 dBsm target at a maximum range of 9 km, and shown to have a false alarm rate of 10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-6</sup> and a detection rate of 0.9. The total processing time is around one second.
Wireless Composite Right/Left-Handed Transmission Line Sensor for Permittivity Measurements (2019)

The paper presents a wireless sensor for measuring the dielectric constant of solids and liquids, based on a Composite Right/Left-Handed Transmission Line (CRLH-TL) structure. For the proposed sensor, the operating principle and the fabrication technology are described in detail. The sensor utilizes a novel CRLH unit cell approach which separate coaxial line Right-Handed (RH) and substrate based Left-Handed (LH) components. For sensing applications, CRLH structures can exhibit high sensitivity and simultaneously have the advantage of scalability in frequency and size and have the ability of conformal adaptation to the sensing task [1]. For proof of concept, a reflection-type sensor with a circular-ground monopole antenna for wireless accessibility was designed for 5.7 GHz.
Extraction of depth‐dependent perturbation factors for parallel‐plate chambers in electron beams using a plastic scintillation detector (2010)

Purpose: This work presents the experimental extraction of the overall perturbation factor in megavoltage electron beams for NACP‐02 and Roos parallel‐plate ionization chambers using a plastic scintillation detector (PSD). Methods: The authors used a single scanning PSD mounted on a high‐precision scanning tank to measure depth‐dose curves in 6, 12, and 18 MeV clinical electron beams. The authors also measured depth‐dose curves using the NACP‐02 and PTW Roos chambers. Results: The authors found that the perturbation factors for the NACP‐02 and Roos chambers increased substantially with depth, especially for low‐energy electron beams. The experimental results were in good agreement with the results of Monte Carlo simulations reported by other investigators. The authors also found that using an effective point of measurement (EPOM) placed inside the air cavity reduced the variation of perturbation factors with depth and that the optimal EPOM appears to be energy dependent. Conclusions: A PSD can be used to experimentally extract perturbation factors for ionization chambers. The dosimetry protocol recommendations indicating that the point of measurement be placed on the inside face of the front window appear to be incorrect for parallel‐plate chambers and result in errors in the of approximately 0.4 mm at 6 MeV, 1.0 mm at 12 MeV, and 1.2 mm at 18 MeV.
A lifting based system for optimal compression and classification in the JPEG2000 framework (2003)

In this paper, we propose a novel design for a lifting based system that achieves the optimal trade off between compression and classification performances. In addition, it can also achieve superior compression performance compared to existing wavelet kernels. The proposed system is based on bi-orthogonal filters and can operate in the JPEG2000 framework. Typically, in our proposed system the trade off point between compression and classification is automatically determined by the system. However, the user can also fine-tune the relative performance if required using two adjustors (one for compression and one for classification). Extensive simulations have been performed to demonstrate the efficiency of our system. Our simulation result shows that a 99% classification performance can be achieved at a comparable reconstruction quality whilst a superior compression performance over the JPEG2000 standard can be achieved at a classification rate of 70%.
Multislice computer tomography (MSCT) for the optimisation of transcatheter aortic valve implantation (TAVI) (2017)

Transcatheter aortic valve replacement (TAVI) is a novel therapy that is increasingly used to treat patients with severe aortic stenosis at high risk for surgical valve replacement. Patient selection, procedural planning and evaluation all require a detailed analysis of patient anatomy. The role and added value of multislice computer tomography (MSCT) is described as a 3-D imaging modality that enables a comprehensive evaluation of the complex 3-D anatomy of the aortic root, planning of all potential transcatheter access routes and evaluation of prosthesis anatomy interactions post-implantation.
Emergence of Patterned Stem Cell Differentiation Within Multicellular Structures (2008)

The ability of stem cells to differentiate into specified lineages in the appropriate locations is vital to morphogenesis and adult tissue regeneration. Although soluble signals are important regulators of patterned differentiation, here we show that gradients of mechanical forces can also drive patterning of lineages. In the presence of soluble factors permitting osteogenic and adipogenic differentiation, human mesenchymal stem cells at the edge of multicellular islands differentiate into the osteogenic lineage, whereas those in the center became adipocytes. Interestingly, changing the shape of the multicellular sheet modulated the locations of osteogenic versus adipogenic differentiation. Measuring traction forces revealed gradients of stress that preceded and mirrored the patterns of differentiation, where regions of high stress resulted in osteogenesis, whereas stem cells in regions of low stress differentiated to adipocytes. Inhibiting cytoskeletal tension suppressed the relative degree of osteogenesis versus adipogenesis, and this spatial patterning of differentiation was also present in three-dimensional multicellular clusters. These findings demonstrate a role for mechanical forces in linking multicellular organization to spatial differentials of cell differentiation, and they represent an important guiding principle in tissue patterning that could be exploited in stem cell-based therapies. Disclosure of potential conflicts of interest is found at the end of this article.
Identification of Genes Whose Expression Overlaps Age Boundaries and Correlates with Risk Groups in Paediatric and Adult Acute Myeloid Leukaemia (2020)

Few studies have compared gene expression in paediatric and adult acute myeloid leukaemia (AML). In this study, we have analysed mRNA-sequencing data from two publicly accessible databases: (1) National Cancer Institute's Therapeutically Applicable Research to Generate Effective Treatments (NCI-TARGET), examining paediatric patients, and (2) The Cancer Genome Atlas (TCGA), examining adult patients with AML. With a particular focus on 144 known tumour antigens, we identified <i>STEAP1</i>, <i>SAGE1</i>, <i>MORC4</i>, <i>SLC34A2</i> and <i>CEACAM3</i> as significantly different in their expression between standard and low risk paediatric AML patient subgroups, as well as between poor and good, and intermediate and good risk adult AML patient subgroups. We found significant differences in event-free survival (EFS) in paediatric AML patients, when comparing standard and low risk subgroups, and quartile expression levels of <i>BIRC5</i>, <i>MAGEF1</i>, <i>MELTF</i>, <i>STEAP1</i> and <i>VGLL4</i>. We found significant differences in EFS in adult AML patients when comparing intermediate and good, and poor and good risk adult AML patient subgroups and quartile expression levels of <i>MORC4</i> and <i>SAGE1</i>, respectively. When examining Kyoto Encyclopedia of Genes and Genomes (KEGG) (2016) pathway data, we found that genes altered in AML were involved in key processes such as the evasion of apoptosis (<i>BIRC5</i>, <i>WNT1</i>) or the control of cell proliferation (<i>SSX2IP</i>, <i>AML1-ETO</i>). For the first time we have compared gene expression in paediatric AML patients with that of adult AML patients. This study provides unique insights into the differences and similarities in the gene expression that underlies AML, the genes that are significantly differently expressed between risk subgroups, and provides new insights into the molecular pathways involved in AML pathogenesis.
Certain Approach of Object Tracking using Optical Flow Techniques (2012)

Now a day's object tracking is more difficult and tricky to surveillance in real time. This proposed work deals with the tracking of moving object in a sequence of frames and it also determines the velocity of the object. In this work algorithms are developed for improving the image quality, segmentation, feature extraction and for identifying the velocity. The algorithms developed are implemented and evaluated using MATLAB. The image quality of the video frame is obtained by applying certain noise removal filters. Next, identifying the moving objects from the portion of the video frame is performed using the background subtraction technique based on frame difference.
Chitinase 3-Like 1 (CHI3L1) Polymorphism Contributes to Visceral Obesity and Obesity-related Inflammation Induces Chi3l1 in Adipocytes (2018)

Abdominal obesity is considered as one of the most risky factors governing the development of metabolic diseases.
Performance of the DIDGET Blood Glucose Monitoring System in Children, Teens, and Young Adults (2011)

The DIDGET BGMS provided accurate test results across all age ranges in children, teens, and young adults with diabetes.
Radiographic, Histologic and Mechanical Comparison of NanoFUSE® DBM and a Bioactive Glass in a Rabbit Spinal Fusion Model (2015)

Autologous bone has long been the gold standard for bone void fillers. However, the limited supply and morbidity associated with using autologous graft material has led to the development of many different bone graft substitutes. The use of bone graft extenders has become an essential component in a number of orthopedic applications including spinal fusion. This study compares the ability of NanoFUSE® DBM and a bioactive glass product (NovaBone Putty®) to induce spinal fusion in a rabbit model. NanoFUSE® DBM is a combination of allogeneic human bone and bioactive glass. NanoFUSE® DBM alone, and in combination with autograft, and NovaBone Putty®, were implanted in the posterior lateral intertransverse process region of the rabbit spine. The spines were evaluated for fusion at 4, 8, 12, and 24 weeks for fusion of the L4-L5 transverse processes using a total of 64 skeletally mature rabbits. Samples were evaluated by manual palpation, radiographically, histologically, and by mechanical testing. Radiographical, histological, and palpation measurements demonstrated the ability of NanoFUSE® DBM to induce new bone formation. The material in combination with autograft performed as well as autograft alone with respect to new bone formation and bridging bone at all time points with the exception of four week radiographic analyses. In addition, the combination of allogeneic human bone and bioactive glass found in NanoFUSE® DBM was observed to be superior to the bioactive glass product NovaBone Putty® in this rabbit model of spinal fusion. This in vivo study demonstrates the DBM and bioactive glass combination, NanoFUSE® DBM, could be an effective bone graft extender in posterolateral spinal fusions.
Developpement d'un algorithme de FEMU-TU pour l'identification de propriétés thermomécaniques d'un CMC à hautes températures à partir de mesures de champs (2019)

International audience
View factor modeling of sputter-deposition on micron-scale-architectured surfaces exposed to plasma (2016)

The sputter-deposition on surfaces exposed to plasma plays an important role in the erosion behavior and overall performance of a wide range of plasma devices. Plasma models in the low density, low energy plasma regime typically neglect micron-scale surface feature effects on the net sputter yield and erosion rate. The model discussed in this paper captures such surface architecture effects via a computationally efficient view factor model. The model compares well with experimental measurements of argon ion sputter yield from a nickel surface with a triangle wave geometry with peak heights in the hundreds of microns range. Further analysis with the model shows that increasing the surface pitch angle beyond about 45° can lead to significant decreases in the normalized net sputter yield for all simulated ion incident energies (i.e., 75, 100, 200, and 400 eV) for both smooth and roughened surfaces. At higher incident energies, smooth triangular surfaces exhibit a nonmonotonic trend in the normalized net sputter yield with surface pitch angle with a maximum yield above unity over a range of intermediate angles. The resulting increased erosion rate occurs because increased sputter yield due to the local ion incidence angle outweighs increased deposition due to the sputterant angular distribution. The model also compares well with experimentally observed radial expansion of protuberances (measuring tens of microns) in a nano-rod field exposed to an argon beam. The model captures the coalescence of sputterants at the protuberance sites and accurately illustrates the structure's expansion due to deposition from surrounding sputtering surfaces; these capabilities will be used for future studies into more complex surface architectures.
Antimycobacterial Therapy for Disseminated Mycobacterium avium Complex Infection in Patients With Acquired Immunodeficiency Syndrome (1992)

BACKGROUND--Antimycobacterial therapy for disseminated Mycobacterium avium complex (DMAC) in patients with acquired immunodeficiency syndrome (AIDS) may ameliorate symptoms and decrease bacteremia. However, no studies have demonstrated improved survival in patients with AIDS treated for DMAC. We assessed the effects of treatment of DMAC on the survival of patients with AIDS. METHODS--We retrospectively reviewed records of patients with AIDS and DMAC seen at two San Francisco, Calif, hospitals between January 1, 1988, and January 1, 1990. The treatment group (N = 76) consisted of patients who received 2 weeks or more of antimycobacterial therapy with at least three agents. The untreated group (N = 74) received either no therapy or isoniazid alone. Patients in both groups lived a minimum of 2 weeks after the diagnosis of DMAC. RESULTS--The median survival in the treatment group was 191 days, compared with 80 days in the untreated group. In a multivariate proportional hazards model (N = 145), both treatment of DMAC (relative hazard = 0.34; 95% confidence interval, 0.23 to 0.51) and treatment with zidovudine (relative hazard = 0.54; 95% confidence interval, 0.36 to 0.82) were associated with improved survival. CONCLUSION--Patients with AIDS and DMAC who are treated with antimycobacterial drugs may survive longer than untreated patients. We recommend that a randomized trial be conducted to evaluate the optimal treatment of DMAC.
Coupled Dynamic Flow and Geomechanical Simulations for an Integrated Assessment of CO2 Storage Impacts in a Saline Aquifer (2014)

Pore pressure variation resulting from geological CO2 storage may compromise reservoir, caprock and fault integrity. Therefore, we investigate the mechanical impact of industrial-scale CO2 storage at a prospective Danish site by coupled 3D hydro-mechanical simulations carried out by two independent modelling groups. Even though the two chosen modelling strategies are not identical, simulation results demonstrate that storage integrity is maintained at any time. Vertical displacements are mainly determined by hydraulic fault conductivity influencing spatial pore pressure elevation. The introduced fault zone implementation in the hydro- mechanical model allows for localization of potential leakage pathways for formation fluids along the fault plane.
Hybrid Organic–Inorganic Photovoltaic Diodes: Photoaction at the Heterojunction and Charge Collection Through Mesostructured Composites (2011)

This chapter contains sections titled: Introduction Basic Operating Principles of Hybrid Solar Cells Photoaction at the Heterojunction: Light Harvesting, Charge Generation, and Recombination Pore Filling and Current Collection in Hybrid Solar Cells Summary and Outlook
Dynamic Positioning With Model Predictive Control (2016)

Marine vessels with dynamic positioning (DP) capability are typically equipped with sufficient number of thrusters to make them overactuated and with satellite navigation and other sensors to determine their position, heading, and velocity. An automatic control system is tasked with coordinating the thrusters to move the vessel in any desired direction and to counteract the environmental forces. The design of this control system is usually separated into several levels. First, a DP control algorithm calculates the total force and moment of force that the thruster system should produce. Then, a thrust allocation (TA) algorithm coordinates the thrusters so that the resultant force they produce matches the request from the DP control algorithm. Unless significant heuristic modifications are made, the DP control algorithm has limited information about the thruster effects such as saturations and limited rate of rotation of variable-direction thrusters, as well as systemic effects such as singular thruster configurations. The control output produced with this control architecture is therefore not always optimal, and may result in a position loss that would not have occurred with a more sophisticated control algorithm. Recent advances in computer hardware and algorithms make it possible to consider a model-predictive control (MPC) algorithm that combines positioning control and TA into a single algorithm, which should theoretically yield a near-optimal controller output. This paper explores the advantages and disadvantages of using MPC compared with the traditional algorithms.
Alkyl Bromides as Mild Hydride Sources in Ni-Catalyzed Hydroamidation of Alkynes with Isocyanates (2016)

A catalytic hydroamidation of alkynes with isocyanates using alkyl bromides as hydride sources has been developed. The method turns parasitic β-hydride elimination into a strategic advantage, rapidly affording acrylamides with excellent chemo- and regioselectivity.
RASR - The RWTH Aachen University Open Source Speech Recognition Toolkit (2011)

www.hltpr.rwth-aachen.de/rasr Abstract—RASR is the open source version of the well-proven speech recognition toolkit developed and used at RWTH Aachen University. The current version of the package includes state of the art speech recognition technology for acoustic model training and decoding. Speaker adaptation, speaker adaptive training, unsupervised training, discriminative training, lattice processing tools, flexible signal analysis, a finite state automata library, and an efficient dynamic network decoder are notable components. Comprehensive documentation, example setups for training and recognition, and tutorials are provided to support newcomers. I.
Cellular Activation of Leukocyte Function-Associated Antigen-1 and Its Affinity Are Regulated at the I Domain Allosteric Site (2001)

The I domain of the integrin LFA-1 possesses a ligand binding interface that includes the metal ion-dependent adhesion site. Binding of the LFA-1 ligand, ICAM-1 to the metal ion-dependent adhesion site is regulated by the I domain allosteric site (IDAS). We demonstrate here that intracellular signaling leading to activation of LFA-1 binding to ICAM-1 is regulated at the IDAS. Inhibitory mutations in or proximal to the IDAS are dominant to cytoplasmic signals that activate binding to ICAM-1. In addition, mutational activation at the IDAS greatly increases the binding of lymphocyte-expressed LFA-1 to ICAM-1 in response to PMA, but does not result in constitutive binding. Binding of a novel CD18 activation epitope mAb to LFA-1 in response to soluble ICAM-1 binding was also blocked by inhibitory and was enhanced by activating IDAS mutations. Surface plasmon resonance using soluble wild-type LFA-1 and an IDAS mutant of LFA-1 indicate that the IDAS can regulate a 6-fold change in the K(d) of ICAM-1 binding. The K(d) of wild-type LFA-1 (1.2 x 10(-1) s(-1)) differed with that of the activating IDAS mutant (1.9 x 10(-2) s(-1)), but their K(a) values were identical (2.2 x 10(5) M(-1)s(-1)). We propose that IDAS regulates the binding of LFA-1 to ICAM-1 activated by intracellular signals. IDAS can control the affinity state of LFA-1 with concomitant I domain and CD18 conformational changes.