gebhart/patrepeval huggingface dataset:
Ultrahigh-vacuum quasiepitaxial growth of model van der Waals thin films. I. Theory (1994)

We introduce a model to calculate the equilibrium crystal configuration of a monolayer lattice of large, planar organic molecules bonded to a substrate by van der Waals (vdW) forces. The model significantly simplifies analysis by replacing the conventional atom-atom vdW potential summation with a single ellipsoidal potential centered in the molecular plane. Our results indicate that recent observations of crystalline quasiepitaxial vacuum growth of incommensurate lattices of these planar molecular films result from the relatively large intralayer stiffness as compared to the interlayer shear stress. Good agreement between calculated and observed structures is achieved using no adjustable parameters. The model is used to predict molecular structures which are likely to form quasiepitaxial layers. Comparison with previous models describing physisorption of incommensurate layers of atomic vdW systems on graphite substrates is also made. In the subsequent paper (paper II) we present experimental data comparing the grown structures of several model compounds with the theoretical predictions made here.
Stable photonic millimeter-wave generation using an integrated reciprocating optical modulator (2004)

We investigated stability and phase noise of V-band millimeter-wave generated by using a hybrid integrated reciprocating optical modulator consisting of a pair of fiber Bragg gratings and a LiNbO/sub 3/ optical phase modulator. The amplitude fluctuation of generated millimeter-wave was less than 1% without using feedback stabilization technique. Phase noise of the millimeter-wave was -74.3 dBc/Hz at 10-kHz offset.
Rationale Auswahl von Cyaninen zur Erzeugung von konjugierter Säure und freien Radikalen für die Photopolymerisation durch Belichtung bei 860 nm (2021)

Abstract Cyanine mit einer Absorption zwischen 750–930 nm wurden verwendet, um die Effizienz der radikalischen wie auch der kationischen Photopolymerisation in Kombination mit einem Diaryliodoniumsalz zu untersuchen. Die Variation der verbindenden Methinkette und der Indolium‐Endgruppe gab einen tieferen Einblick in den Zusammenhang zwischen der Struktur des Cyanin‐NIR‐Sensibilisators und der Effizienz, initiierende Radikale und konjugierte Säure zu erzeugen. Photophysikalische Studien mittels Fluoreszenzspektroskopie ermöglichen ein tieferes Verständnis der Lebensdauer des angeregten Zustands und des Beitrags der strahlungslosen Desaktivierung, die zur Erzeugung zusätzlicher Wärme im Polymerisationsprozess führt. Darüber hinaus zeigen elektrochemische Experimente einen Zusammenhang zur Oxidations‐ und Reduktionsfähigkeit, was durch das Strukturmuster des Sensibilisators ( Sens ) beeinflusst wird. LC‐MS‐Messungen lieferten ein deutlicheres Bild der gebildeten Photoprodukte. Ein Cyanin mit einer Nonamethin‐Kette zeigte die beste Leistung bezüglich des Ausbleichens in Kombination mit einem Iodoniumsalz bei 860‐nm‐Bestrahlung.
Methods for Determining Operation Lifetime of Space Reactors (2007)

Space fission reactors can provide reliable, high power levels for periods of more than 10 years to support human outposts and for space travel to the farthest planets in the solar system. The operation lifetimes of these reactors depend on many factors chief among which are the hot‐clean excess reactivity and the fuel burnup rate (or operation power) and the accumulation and decay of fission products. Other important parameters are the fuel average temperature and fissile inventory and the Doppler reactivity effect. Determining the operation lifetime for space reactors is a critical input to mission planning, requiring the use of sophisticated fuel burnup and criticality computational tools and benchmarking the results against actual data, if readily available. This paper performs parametric and comparative studies using widely used codes and a simplified approach for determining the operation lifetimes of two space reactors: the Sectored, Compact Reactor (SCoRe) that is liquid metal cooled, and the Submersion‐Subcritical, Safe Space (S∧4) reactor that is cooled by a He‐Xe binary gas mixture. The codes investigated against experimental data from a LWR are: (a) Monteburns 2.0, coupling MCNP5 1.30 to Origen2.2, (b) MCNPX 2.6b’s internal burn package incorporating CINDER90, and (c) TRITON a code in the SCALE5 package using NEWT and Origen‐S. From the results Monteburns and MCNPX performed the best, and are selected to compare their predictions of the lifetimes of the two space reactors with those of a simplified method. This method couples MCNP5 to a burnup analysis model in Simulink® considering only the 10 most probable low Z and 10 most probable high Z elements of the fission yield peaks plus 149Sm. Results show that the predicted operational lifetimes using the simplified method are within −6.6 to 12.8% of those calculated using the widely used Monteburns 2.0 and MCNPX 2.6bc1 codes.
Fusing porphyrins with polycyclic aromatic hydrocarbons and heterocycles for optoelectronic applications (2023)

A compound that can be used as a donor material in organic photovoltaic devices comprising a non-activated porphyrin fused with one or more non-activated polycyclic aromatic rings or one or more non-activated heterocyclic rings can be obtained by a thermal fusion process. The compounds include those having the following structureBy heating the reaction mixture of non-activated porphyrins with non-activated polycyclic aromatic rings or heterocyclic rings to a fusion temperature and holding for a predetermined time, fusion of one or more polycyclic rings or heterocyclic rings to the non-activated porphyrin core in meso,β fashion is achieved resulting in hybrid structures containing a distorted porphyrin ring with annulated aromatic rings. The porphyrin core can be olygoporphyrins.
Planning for a Smooth Commissioning of a Rail Maintenance Facility (2006)

This paper describes how the commissioning for a maintenance facility must be planned at least a year in advance. It should be primarily based on the impact on the public safety and also for the safety of the employees who will be working in the facility. The safety checklist should be very specific and different from checklist for the main line with riders. The fire department and public utilities commission (PUC) grant permission to occupy the facility after satisfactory documentation of test results and validation. A commissioning team must be established in advance to monitor the construction progress and the quality of work for the safe operation. The test results must be documented by item, by system and integrated test must be performed to ensure safe operation. The staff should meet on a regular basis to define and understand the system and take a proactive approach in closing the open issues so that temporary & final certificate of occupancy can be issued by the fire department.
Hardware Implementation of Heart Rate and QRS Complex Detection Using Raspberry Pi Processor for Medical Diagnosis (2019)

Electrocardiogram signals are acquired from the human body for the diagnosis of cardiac disorders. The surface electrodes are used for ECG signal acquisition and prior to hear beat detection preprocessing is performed. The FIR band pass filter based on Kaiser window is used for the filtering of the ECG signal. The band pass filtered energy signal is subjected to thresholding algorithm for R peak detection. The heart rate is estimated from the R-R interval. The hybrid filter with thresholding was employed for the QRS complex detection. The algorithms are developed in python and implemented in raspberry Pi embedded processor. The algorithms are evaluated on fantasia ECG data set and satisfactory results are obtained.
Advances in ultrafast solid state lasers (1996)

An overview of the basic principles and technological issues of self-mode-locked solid state lasers is presented, with particular emphasis on recent advances in femtosecond Ti:sapphire lasers.
Hinf loop-shaping control of a PLL-based oscillation loop for dynamic resonance tracking in NEMS mass sensors arrays (2009)

International audience
Growth of wormlike micelles in nonionic surfactant solutions: Quantitative theory vs. experiment (2018)

Despite the considerable advances of molecular-thermodynamic theory of micelle growth, agreement between theory and experiment has been achieved only in isolated cases. A general theory that can provide self-consistent quantitative description of the growth of wormlike micelles in mixed surfactant solutions, including the experimentally observed high peaks in viscosity and aggregation number, is still missing. As a step toward the creation of such theory, here we consider the simplest system - nonionic wormlike surfactant micelles from polyoxyethylene alkyl ethers, C<sub>i</sub>E<sub>j</sub>. Our goal is to construct a molecular-thermodynamic model that is in agreement with the available experimental data. For this goal, we systematized data for the micelle mean mass aggregation number, from which the micelle growth parameter was determined at various temperatures. None of the available models can give a quantitative description of these data. We constructed a new model, which is based on theoretical expressions for the interfacial-tension, headgroup-steric and chain-conformation components of micelle free energy, along with appropriate expressions for the parameters of the model, including their temperature and curvature dependencies. Special attention was paid to the surfactant chain-conformation free energy, for which a new more general formula was derived. As a result, relatively simple theoretical expressions are obtained. All parameters that enter these expressions are known, which facilitates the theoretical modeling of micelle growth for various nonionic surfactants in excellent agreement with the experiment. The constructed model can serve as a basis that can be further upgraded to obtain quantitative description of micelle growth in more complicated systems, including binary and ternary mixtures of nonionic, ionic and zwitterionic surfactants, which determines the viscosity and stability of various formulations in personal-care and house-hold detergency.
GPR119 Agonism Increases Glucagon Secretion During Insulin-Induced Hypoglycemia (2018)

Insulin-induced hypoglycemia in diabetes is associated with impaired glucagon secretion. In this study, we tested whether stimulation of GPR119, a G-protein-coupled receptor expressed in pancreatic islet as well as enteroendocrine cells and previously shown to stimulate insulin and incretin secretion, might enhance glucagon secretion during hypoglycemia. In the study, GPR119 agonists were applied to isolated islets or perfused pancreata to assess insulin and glucagon secretion during hypoglycemic or hyperglycemic conditions. Insulin infusion hypoglycemic clamps were performed with or without GPR119 agonist pretreatment to assess glucagon counterregulation in healthy and streptozotocin (STZ)-induced diabetic rats, including those exposed to recurrent bouts of insulin-induced hypoglycemia that leads to suppression of hypoglycemia-induced glucagon release. Hypoglycemic clamp studies were also conducted in GPR119 knockout (KO) mice to evaluate whether the pharmacological stimulatory actions of GPR119 agonists on glucagon secretion during hypoglycemia were an on-target effect. The results revealed that GPR119 agonist-treated pancreata or cultured islets had increased glucagon secretion during low glucose perfusion. In vivo, GPR119 agonists also significantly increased glucagon secretion during hypoglycemia in healthy and STZ-diabetic rats, a response that was absent in GPR119 KO mice. In addition, impaired glucagon counterregulatory responses were restored by a GPR119 agonist in STZ-diabetic rats that were exposed to antecedent bouts of hypoglycemia. Thus, GPR119 agonists have the ability to pharmacologically augment glucagon secretion, specifically in response to hypoglycemia in diabetic rodents. Whether this effect might serve to diminish the occurrence and severity of iatrogenic hypoglycemia during intensive insulin therapy in patients with diabetes remains to be established.
A Connectomic Atlas of the Human Cerebrum—Chapter 2: The Lateral Frontal Lobe (2018)

In this supplement, we show a comprehensive anatomic atlas of the human cerebrum demonstrating all 180 distinct regions comprising the cerebral cortex. The location, functional connectivity, and structural connectivity of these regions are outlined, and where possible a discussion is included of the functional significance of these areas. In part 2, we specifically address regions relevant to the lateral frontal lobe.
Deep branch ulnar neuropathy due to giant cell tumor (1988)

Electrophysiologic studies indicated a lesion of the deep branch of the ulnar nerve in the palm of a 42-year-old man with painless weakness and wasting of ulnar-innervated intrinsic hand muscles. Magnetic resonance imaging of this region demonstrated a soft-tissue mass in the palm distal to Guyon's canal. Surgical exploration disclosed a giant cell tumor of the tendon sheath, compressing the deep branch of the ulnar nerve.
Ethylene Polymerization and Ethylene/Methyl 10-Undecenoate Copolymerization Using Nickel(II) and Palladium(II) Complexes Derived from a Bulky P,O Chelating Ligand (2002)

Cationic Ni(II) and Pd(II) complexes based on the bulky P,O ligand phenacyldi-tert-butylphosphine have been shown to be active for the polymerization of ethylene and copolymerization of ethylene and methyl 10-undecenoate, a functionalized monomer.
ChemInform Abstract: Fragmentation of 2‐Methoxyethanol Derivatives. (1986)

Abstract Beim Versuch, das ‐ bei einer Umsetzung mit Alkoxid nichtverbrauchte ‐ Tosylat (Ia) durch Destillation zurückzugewinnen, wird eine Fragmentierung zum Tosylat (II) beobachtet; das Homologe (Ib) gibt diese Reaktion jedoch nicht.
Reply to Brzeski and Jordan: Potential pyridine tautomers that can form stable dipole-bound anions (2022)

Proceedings of the National Academy of Sciences (PNAS), a peer reviewed journal of the National Academy of Sciences (NAS) - an authoritative source of high-impact, original research that broadly spans the biological, physical, and social sciences.
Topical Ocular Delivery of Nanocarriers: A Feasible Choice for Glaucoma Management (2020)

Topical ocular delivery is an acceptable and familiar approach for the treatment of common ocular diseases. Novel strategies for the treatment of inherited eye diseases include new pharmacologic agents, gene therapy and genome editing, which lead to the expansion of new management options for eye disorders. The topical ocular delivery of nanocarriers is a technique, which has the potential to facilitate novel treatments. Nanocarrier- based strategies have proven effective for site-targeted delivery. This review summarizes recent development in the area of topical delivery of different nanocarriers (Polymer, Vesicular and dispersed systems) for the management of glaucoma, a group of ocular disorders characterized by progressive and accelerated degeneration of the axons of retinal ganglion cells, which make up the optic nerve. Unique cellular targets for glaucoma treatment, primarily the trabecular meshwork of the anterior segment of the eye, make glaucoma facilitated by the use of nanocarriers an ideal disorder for novel molecular therapies.
Insights into protein structural, physicochemical, and functional consequences of missense variants in 1,330 disease-associated human genes 693259 (2019)

Inference of the structural and functional consequences of amino acid-altering missense variants is challenging and not yet scalable. Clinical and research applications of the colossal number of identified missense variants is thus limited. Here we describe the aggregation and analysis of large-scale genomic variation and structural biology data for 1,330 disease-associated genes. Comparing the burden of 40 structural, physicochemical, and functional protein features of altered amino acids with 3-dimensional coordinates, we found 18 and 14 features that are associated with pathogenic and population missense variants, respectively. Separate analyses of variants from 24 protein functional classes revealed novel function-dependent vulnerable features. We then devised a quantitative spectrum, identifying variants with higher pathogenic variant-associated features. Finally, we developed a web resource (MISCAST; http://miscast.broadinstitute.org/) for interactive analysis of variants on linear and tertiary protein structures. The biological impact of missense variants available through the webtool will assist researchers in hypothesizing variant pathogenicity and disease trajectories.
ADAPTIVE RR PREDICTION FOR CARDIAC MRI (2015)

Cardiac magnetic resonance imaging (MRI) is very challeng-ing due to the perpetual heart movements. This movement is pseudo-periodic and implies several issues for image acqui-sition. Building a single image requires several shots, done on a specific timing of the cardiac cycle. Nowadays the heart rate is estimated before imaging and then it is assumed not to evolve during acquisition. Additionally, in order to remove motion artifacts, the patients are asked to perform breath-holds. Unfortunately, while performing a breath-hold, the heart rate is changing in a significant way. To address this problem in the framework of clinical applications, we pro-pose a simple method to predict the out-coming RR interval, in order to compute adapted MR parameters. The RR in-terval is the time separating two consecutive R waves and corresponds to one cardiac cycle. Due to its simplicity this method is clinically applicable. The prediction is performed by modeling the heart rate variation as a linear combination of different sensors (here, respiratory sensor and amplitude of R wave). We evaluated this method on five healthy subjects in a clinical setup.
Conformational stability and activity of ribonuclease T1 with zero, one, and two intact disulfide bonds. (1988)

Ribonuclease T1 has two disulfide bonds linking cysteine residues 2-10 and 6-103. We have prepared a derivative of ribonuclease T1 in which one disulfide bond is broken and the cysteine residues carboxymethylated, (2-10)-RCM-T1, and three derivatives in which both disulfides are broken and the cysteine residues reduced, R-T1, carboxamidomethylated, RCAM-T1, or carboxymethylated, RCM-T1. The RNA hydrolyzing activity of these proteins has been measured, and urea and thermal denaturation studies have been used to determine conformational stability. The activity, melting temperature, and conformational stability of the proteins are: ribonuclease T1 (100%, 59.3 degrees C, 10.2 kcal/mol), (2-10)-RCM-T1 (86%, 53.3 degrees C, 6.8 kcal/mol), R-T1 (53%, 27.2 degrees C, 3.0 kcal/mol), RCAM-T1 (43%, 21.2 degrees C, 1.5 kcal/mol), and RCM-T1 (35%, 16.6 degrees C, 0.9 kcal/mol). Thus, the conformational stability is decreased by 3.4 kcal/mol when one disulfide bond is broken and by 7.2-9.3 kcal/mol when both disulfide bonds are broken. It is quite remarkable that RNase T1 can fold and function with both disulfide bonds broken and the cysteine residues carboxymethylated. The large decrease in the stability is due mainly to an increase in the conformational entropy of the unfolded protein which results when the constraints of the disulfide bonds on the flexibility are removed. We propose a new equation for predicting the effect of a cross-link on the conformational entropy of a protein: delta Sconf = -2.1 - (3/2)R 1n n, where n is the number of residues between the side chains which are cross-linked. This equation gives much better agreement with experimental results than other forms of this equation which have been used previously.
Molecular Characteristic of Variant and Classic Hairy Cell Leukemia. (2008)

Abstract 10–20% of patients with hairy cell leukemia (HCL) have a variant (HCLv) and present with high tumor burden in spleen and peripheral blood, and are less responsive to purine analogs. HCLv cells lack CD25 and sometimes CD103. Differentiating HCLv from classic HCL (HCLc) is sometimes difficult and it is unclear whether HCLv and HCLc are different disorders. Detailed molecular distinctions between HCLv and HCLc have not been reported. Patients with HCL were studied by flow cytometry and PCR to sequence the monoclonal immunoglobulin heavy chain rearrangements. 50 and 21 VH-D-JH rearrangements were obtained from 49 HCLc and 19 HCLv patients, respectively. All rearrangements except 2 each for HCLc and HCLv were productive. The incidence of VH4 usage was higher in HCLv than in HCLc (57% vs 20%, p=0.0041). VH4-34 was the most common VH gene in HCLv and was more common in HCLv than in HCLc (33% vs 8%, p=0.012). The percentage of rearrangements which were unmutated (defined as &amp;lt; 2% somatic mutations) was higher in HCLv than in HCLc (43% vs 18%, p=0.038), but % homology was similar in both groups by rank order (94.9 vs 94.3% p=0.22). However, in comparing 11 VH4-34 with 60 other rearrangements, homology was higher with VH4-34 (median 99.2 vs 95.2%, p &amp;lt; 0.0001). In fact, the higher frequency of unmutated rearrangements in HCLv vs HCLc was due to VH4-34 cases, since the 7 HCLv VH4-34 rearrangements were all unmated and had higher homology than the other 14 HCLv rearrangements (median 99.6 vs 94.2%, p=0.006). Moreover, unmutated rearrangement incidence was similar between HCLv and HCLc for non-VH4-34 cases (14 vs 13%, p=1.0, median homology 94.2% vs 95.3%, p=0.5). Of the 4 VH4-34+ HCLc (CD25+) patients, 3 (75%) had unmutated rearrangements, and these 3 all had clinical features of HCLv, including presenting with lymphocytosis, large splenomegaly, absent cytopenias, and primary failure of purine analog treatment. Our data shown that homology of monoclonal immunoglobulin rearrangement to the germline sequence of HCL patients appears more related to VH4-34 status than to whether patients have HCLv or HCLc. In fact, no molecular distinctions between HCLv and HCLc were observed in VH4-34-negative patients. Our data suggest VH4-34-positive HCL is itself a variant of HCL affecting ~15% of our patients. Such patients have features of HCLv, but their HCL cells can be CD25+.
Structure of poly(styrene‐b‐ethylene‐alt‐propylene) diblock copolymer micelles in binary solvent mixtures (2015)

ABSTRACT The effect of solvent selectivity on the micelle structure formed by a poly(styrene‐ b ‐ethylene‐ alt ‐propylene) diblock copolymer (PS‐PEP, M PS = 42,000 g/mol and M PEP = 62,000 g/mol) in solutions of squalane, a highly selective solvent for the PEP block, and 1‐phenyldodecane, a neutral solvent, is investigated using dynamic light scattering (DLS) and small‐angle X‐ray scattering (SAXS). The results reveal that addition of 1‐phenyldodecane systematically reduces solvent selectivity, leading to decreases in the critical micelle temperature ( T CMT ) and the average number of chains in a micelle ( N agg ), and an increase in the solvent fraction in the core. However, the core blocks have essentially unperturbed dimensions (i.e., R c ≈ 2 × ⟨ R g ⟩ o , where ⟨ R g ⟩ o is unperturbed radius of gyration of the core block), and therefore the micelle core radius ( R c ) is nearly independent of solvent selectivity, which has not been anticipated by previous theoretical descriptions. These results demonstrate that under such conditions, excluded volume effects in the corona blocks play the dominant role in determining micelle structure. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54 , 22–31