gebhart/patrepeval huggingface dataset:
Quantum Chemical Design of Doped Ca<sub>2</sub>MnAlO<sub>5+δ</sub> as Oxygen Storage Media (2015)

Brownmillerite Ca2MnAlO5 has an exceptional capability to robustly adsorb half-molecules of oxygen and form Ca2MnAlO5.5. To utilize this unique property to regulate oxygen-involved reactions, it is crucial to match the oxygen release-intake equilibrium with targeted reaction conditions. Here we perform a comprehensive investigation of the strategy of tuning the oxygen storage property of Ca2MnAlO5 through chemical doping. For undoped Ca2MnAlO5+δ, our first-principles calculation predicts that the equilibrium temperature at a pressure of 1 atm of O2 is 848 K, which is in excellent agreement with experimental results. Furthermore, the doping of alkaline earth ions at the Ca site, trivalent ions at the Al site, and 3d transition metal ions at the Mn site is analyzed. By the doping of 12.5% of Ga, V, and Ti, the equilibrium temperature shifts to high values by approximately 110-270 K, while by the doping of 12.5% of Fe, Sr, and Ba, the equilibrium temperature is lowered by approximately 20-210 K. The doping of these elements is thermodynamically stable, and doping other elements including Mg, Sc, Y, Cr, Co, and Ni generates metastable compounds. The doping of a higher content of Fe, however, lowers the oxygen storage capacity. Finally, on the basis of our calculated data, we prove that the formation energetics of nondilute interacting oxygen vacancy in doped Ca2MnAlO5.5 scale linearly with a simple descriptor, the oxygen p-band position relative to the Fermi level. The higher-oxygen p-band position leads to a lower vacancy formation energy and thus a lower oxygen release temperature. Understanding such a relationship between fundamental quantum chemical properties and macroscopic properties paves the road to the design and optimization of novel functional oxides.
Recognition and Killing of Human and Murine Pancreatic β Cells by the NK Receptor NKp46 (2011)

Type 1 diabetes is an incurable disease that is currently treated by insulin injections or in rare cases by islet transplantation. We have recently shown that NKp46, a major killer receptor expressed by NK cells, recognizes an unknown ligand expressed by β cells and that in the absence of NKp46, or when its activity is blocked, diabetes development is inhibited. In this study, we investigate whether NKp46 is involved in the killing of human β cells that are intended to be used for transplantation, and we also thoroughly characterize the interaction between NKp46 and its human and mouse β cell ligands. We show that human β cells express an unknown ligand for NKp46 and are killed in an NKp46-dependent manner. We further demonstrate that the expression of the NKp46 ligand is detected on human β cells already at the embryonic stage and that it appears on murine β cells only following birth. Because the NKp46 ligand is detected on healthy β cells, we wondered why type 1 diabetes does not develop in all individuals and show that NK cells are absent from the vicinity of islets of healthy mice and are detected in situ in proximity with β cells in NOD mice. We also investigate the molecular mechanisms controlling NKp46 interactions with its β cell ligand and demonstrate that the recognition is confined to the membrane proximal domain and stalk region of NKp46 and that two glycosylated residues of NKp46, Thr(125) and Asn(216), are critical for this recognition.
Neuroleptic 4-aryltetrahydropyrrolo[3,4-b]indoles (1980)

7-Fluoro-4-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-4-hydroxybutyl]-1,2,3,4-tetrahydropyrrolo[3,4-b]indole displayed neuroleptic-like activity in an animal model approximately equipotent with that of chlorpromazine but was of substantially greater duration of action. Structure-activity relationships of the series are discussed.
Micro-ESR: Miniature Electron Spin Resonance Spectroscopy (2011)

Recent years have seen a dramatic upsurge in the availability of miniaturized sensing technologies. Rapid advances in technology for optical and wireless communications have been applied to scientific instruments, enabling new rugged, portable, highly miniaturized spectrometers. Currently, the high cost, large size, and difficult maintenance of electron spin resonance (ESR) spectrometers limits their use to specialized research centers with highly trained personnel. The trend toward miniaturization of sensor technologies has, until now, not extended at all into the field of electron spin resonance spectroscopy. The state-of-the-art microwave electronics employed in the Micro-ESR™ (Active Spectrum, Inc., Foster City, CA) can significantly reduce both the size and cost of ESR spectroscopy.
Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance (2018)

The S108N mutation of dihydrofolate reductase (DHFR) renders <i>Plasmodium falciparum</i> malaria parasites resistant to pyrimethamine through steric clash with the rigid side chain of the inhibitor. Inhibitors with flexible side chains can avoid this clash and retain effectiveness against the mutant. However, other mutations such as N108S reversion confer resistance to flexible inhibitors. We designed and synthesized hybrid inhibitors with two structural types in a single molecule, which are effective against both wild-type and multiple mutants of <i>P. falciparum</i> through their selective target binding, as demonstrated by X-ray crystallography. Furthermore, the hybrid inhibitors can forestall the emergence of new resistant mutants, as shown by selection of mutants resistant to hybrid compound <b>BT1</b> from a diverse PfDHFR random mutant library expressed in a surrogate bacterial system. These results show that it is possible to develop effective antifolate antimalarials to which the range of parasite resistance mutations is greatly reduced.
Chemical Equilibrium and Reaction Kinetics of the Heterogeneously Catalyzed Formation of Poly(oxymethylene) Dimethyl Ethers from Methylal and Trioxane (2012)

Poly(oxymethylene) dimethyl ethers (OMEs) are attractive components for tailoring diesel fuels. They belong to the group of oxygenates that reduce soot formation in the combustion when added to diesel fuels and can be produced on a large scale based on gas-to-liquid technology. This work deals with a particularly favorable route for their large scale production in which they are formed from methylal and trioxane. Reaction kinetics and chemical equilibrium of the OME formation via this route were studied in a batch reactor using the ion-exchange resin Amberlyst 46 as heterogeneous catalyst at temperatures between 323 and 363 K and for a wide range of feed compositions. An adsorption-based kinetic model is presented that represents both reaction kinetics and equilibrium well.
Impact of operating conditions on a chiller-less data center test facility with liquid cooled servers (2012)

Data center cooling can constitute a significant portion of the total data center energy usage, with typical cooling energy expenditures approximately 50% of the IT energy use. Much of this energy consumption occurs at the refrigeration/chiller plant and in the Computer Room Air Handlers (CRAH) that cool and condition the air used to cool the electronics racks. To reduce cooling energy use, a data center test facility was designed and constructed to reduce cooling energy use to less than 5% of the total IT energy use through a combination of warm water cooling of the electronics and liquid-side economization. Several data center operating conditions, such as changes in liquid and air flow rates, heat exchanger arrangements and addition of propylene glycol were investigated to determine their impact on the energy consumption and thermal performance of the key cooling equipment. Day long runs collected from summer and fall days are also reported to illustrate the impact of external weather conditions and loop operating conditions on the thermal performance and energy consumption of the dual-loop data center test facility. The work presented highlights the impact of various operating conditions in influencing the cooling energy use and improving data center energy efficiency in chiller-less, ambient-air cooled data center designs using water cooled servers.
Novel window on early human neurodevelopment via fetal exosomes in maternal blood (2016)

Adverse in utero exposures can disrupt fetal brain development, deplete subpopulations of neurons and inhibit formation of normal synaptic connections. A major roadblock to unraveling the precise mechanisms and timing of human neurodevelopmental derangement is the almost complete absence of sensitive noninvasive assessments. We present novel methods for isolating fetal neuronal exosomes from maternal plasma as a noninvasive platform for testing aspects of fetal neurodevelopment as early as the 1st trimester. Our methodology represents an important breakthrough both in understanding mechanisms of injury in vivo in a human system and potentially for monitoring clinical interventions seeking to promote fetal brain health.
Design and performance of asymmetric waveguide nitride laser diodes (2000)

We describe the design and performance characteristics of an asymmetric waveguide nitride laser diode structure, in which the p-cladding layer is placed immediately over the multiple-quantum-well (MQW) active region. Its close proximity to the active region enables it to serve not only as a cladding layer, but also as a potential barrier that confines injected electrons. This structure represents a departure from conventional nitride laser diode structures, where electron confinement is provided by a separate high-aluminum-content AlGaN tunnel barrier layer placed over the MQW active region. The optical confinement factor (/spl Gamma/) remains: comparable to that of the conventional structure, in spite of the QW's displacement from the center of the waveguide. Room-temperature CW operation was achieved with this structure.
The Lattice-Based Screen Set: A Square N-Color All-Orders Moiré-Free Screen Set (2016)

Periodic clustered-dot screens are widely used for electrophotographic printers due to their print stability. However, moiré is a ubiquitous problem that arises in color printing due to the beating together of the clustered-dot, periodic halftone patterns that are used to represent different colorants. The traditional solution in the graphic arts and printing industry is to rotate identical square screens to angles that are maximally separated from each other. However, the effectiveness of this approach is limited when printing with more than four colorants, i.e., N -color printing, where N > 4 . Moreover, accurately achieving the angles that have maximum angular separation requires a very high-resolution plate writer, as is used in commercial offset printing. Commercially available high-end digital printers cannot achieve this resolution. In this paper, we propose a systematic way to design color screen sets for periodic, clustered-dot screens that offer more explicit control of the moiré properties of the resulting screens when used in color printing. We develop a principled approach for the moiré-free screen design that is called lattice-based screen design. The basic concept behind our approach is the creation of the screen set on a 2D lattice in the frequency domain, and then picking each fundamental frequency vector of the individual colorant planes in the created spectral lattice according to the desired properties. The lattice-based screen design offers more flexibility in designing N -color screen sets with different halftone geometries, and all of them are guaranteed to be all-orders moiré-free. We demonstrate the efficacy of our proposed method by introducing several new screen designs, and a comparison with published screen designs.
Template Attacks with Partial Profiles and Dirichlet Priors (2016)

In order to retrieve the secret key in a side-channel attack, the attacker computes distinguisher values using all the available data. A profiling stage is very useful to provide some a priori information about the leakage model. However, profiling is essentially empirical and may not be exhaustive. Therefore, during the attack, the attacker may come up on previously unseen data, which can be troublesome. A lazy workaround is to ignore all such novel observations altogether. In this paper, we show that this is not optimal and can be avoided. Our proposed techniques eventually improve the performance of classical information-theoretic distinguishers in terms of success rate.
Toward continuous-wave operation of organic semiconductor lasers (2017)

The demonstration of continuous-wave lasing from organic semiconductor films is highly desirable for practical applications in the areas of spectroscopy, data communication, and sensing, but it still remains a challenging objective. We report low-threshold surface-emitting organic distributed feedback lasers operating in the quasi-continuous-wave regime at 80 MHz as well as under long-pulse photoexcitation of 30 ms. This outstanding performance was achieved using an organic semiconductor thin film with high optical gain, high photoluminescence quantum yield, and no triplet absorption losses at the lasing wavelength combined with a mixed-order distributed feedback grating to achieve a low lasing threshold. A simple encapsulation technique greatly reduced the laser-induced thermal degradation and suppressed the ablation of the gain medium otherwise taking place under intense continuous-wave photoexcitation. Overall, this study provides evidence that the development of a continuous-wave organic semiconductor laser technology is possible via the engineering of the gain medium and the device architecture.
1.2 nm HfSiON/SiON Stacked Gate Insulators for 65-nm-Node MISFETs (2005)

We have investigated a Hf-based CMOSFET fabrication method that would enable the high performance and low gate leakage current that are required for the 65-nm-node CMOS devices. To suppress the gate leakage in a gate stack with an equivalent oxide thickness (EOT) of 1.2 nm, the upper layer of HfSiO film was thickened and nitrided. The nitridation improves the dielectric constant, allowing the use of a thicker HfSiO layer. The mobility was improved by lightly nitriding the bottom SiO 2 interface layer, which suppresses the interfacial trap generation. Such techniques enabled us to achieve a good EOT vs I g relationships. The I g at an EOT of 1.2 nm was reduced by three orders of magnitude as compared with that with a SiO 2 gate insulator. High mobilities, 87% of that of a SiO 2 MOSFET for an NFET and 96% for a PFET, were also obtained.
Thorough Chemical Modification of Wood-Based Lignocellulosic Materials in Ionic Liquids (2007)

Homogenous acylation and carbanilation reactions of wood-based lignocellulosic materials have been investigated in ionic liquids. We have found that highly substituted lignocellulosic esters can be obtained under mild conditions (2 h, 70 degrees C) by reacting wood dissolved in ionic liquids with acetyl chloride, benzoyl chloride, and acetic anhydride in the presence of pyridine. In the absence of pyridine, extensive degradation of the wood components was found to occur. Highly substituted carbanilated lignocellulosic material was also obtained in the absence of base in ionic liquid. These chemical modifications were confirmed by infrared spectroscopy, (1)H NMR, and quantitative (31)P NMR of the resulting derivatives. The latter technique permitted the degrees of substitution to be determined, which were found to vary between 81% and 95% for acetylation, benzoylation, and carbanilation, accompanied by similarly high gains in weight percent values. Thermogravimetric measurements showed that the resulting materials exhibit different thermal stabilities from those of the starting wood, while differential scanning calorimetry showed discrete new thermal transitions for these derivatives. Scanning electron microscopy showed the complete absence of fibrous characteristics for these derivatives, but instead, a homogeneous porous, powdery appearance was apparent. A number of our reactions were also carried out in completely recycled ionic liquids, verifying their utility for potential applications beyond the laboratory bench.
Multimedia watermarking with complex Hadamard transform in the inverse pyramid decomposition (2004)

A new method for digital watermarking of multimedia signals (audio signals and images) is offered, based on decomposition with inverse difference pyramid (IDP), whose coefficients are obtained with complex Hadamard transform (CHT). Advantages of the method, compared with those based on DFT or DWT transform, are that there is no quantization of the values of the transform coefficients; it has lower computational complexity and permits insertion of different watermark in every consecutive pyramid level. The method ensures practical invisibility (insensibility) of the inserted watermark, and high resistance against tampering, compression, affine transforms, filtration, dithering and other kinds of processing. Together with this, the method permits sure detection of the inserted watermark and low probability for mistakes in the water mark extraction.
Real-time Walking Gait Generation for Biped Robot (2011)

In this paper, we propose a method to generate various walking gait patterns for biped robots in real-time using an approximated dynamics model with two point masses representing motion of the feet and a linear inverted pendulum representing the horizontal motion of the torso. The motion of the inverted pendulum is calculated from the trajectories of the feet and the desired ZMP. Supposing these trajectories for the current gait and the next cyclic gait are given, the initial state of the inverted pendulum of the cyclic gait is calculated, and the desired ZMP trajectory of the current gait is modified so that the current gait converges to the cyclic gait using the concept called “the divergent component of the motion” as a relaxed boundary condition. Using these techniques, real-time gait generation is achieved which requires a comparatively small amount of modification of the desired ZMP trajectory while guaranteeing the continuity of the gait generation.
Corticotropin release-inhibiting factor is preprothyrotropin-releasing hormone-(178-199). (1995)

ACTH is the major regulator of the body's adaptive response to stress and the physiological stimulus for glucocorticoid secretion. In addition to the known negative feedback regulation of ACTH by glucocorticoids, a hypothalamic corticotropin release-inhibiting factor (CRIF) that inhibits ACTH synthesis and secretion has been postulated, but not identified. We previously reported that transfection of prepro-TRH complementary DNA into the mouse anterior pituitary tumor cell line AtT-20 results in inhibition of basal and corticotropin-releasing hormone (CRH)-stimulated ACTH synthesis and secretion, suggesting that one or more of the cryptic peptides encoded within the prepro-TRH precursor has CRIF activity. To narrow the choice of peptides responsible for CRIF activity, we first deleted specific sequences within the prepro-TRH complementary DNA and transfected these constructs into AtT-20 cells. Deletion of sequences encoding amino acids 119-229 resulted in the loss of CRIF activity. Of the peptides encoded within this region, prepro-TRH-(178-199), a 22-amino acid peptide, inhibited basal and CRH-stimulated ACTH synthesis and secretion in cultured primary anterior pituitary cells. As this peptide is processed from prepro-TRH in vivo, is found in the external zone of the median eminence, and is secreted from hypothalamic slices in vitro, prepro-TRH-(178-199) fulfills the criteria for a physiological CRIF. The significance of TRH and CRIF sharing a common precursor opens new areas of research in the integrated regulation of pituitary-adrenal and pituitary-thyroid functions.
Single-shot ptychography & sparsity-based subwavelength ptychography (2015)

We overcome two major limitations in ptychography – a powerful scanning-based coherent diffraction imaging technique. We demonstrate single-shot ptychography, overcoming the scanning-limited temporal resolution and also demonstrate sparsity-based subwavelength ptychography, overcoming the Abbe spatial resolution limit.
Histopathological follow-up by tissue micro-array in a survival study after melanoma treated by nanosecond pulsed electric fields (nsPEF) (2010)

A recent study has shown that nanosecond pulsed electric fields (nsPEF) can affect the intracellular structures of melanoma within weeks. nsPEF is a non-drug, non-thermal treatment using ultrashort, intense pulsed electric fields with nanosecond durations. In the current study we followed up melanoma histopathology and metastasis with tissue micro-array 5 months post-nsPEF. After nsPEF treatment, tumor growth, tumor histology, metastasis, peri-tumor vessel and micro-vessel density were examined for the effect of nsPEF treatment on melanoma in vivo. The 17 nsPEF-treated mice were tumor-free for 169 days, significantly longer than those 19 control mice bearing melanoma without nsPEF. Histopathology follow-up showed that melanoma did not recur to the primary injection place after complete elimination. Compared with the control tumor, nsPEF-treated tumors present decreased micro-vessel density in a time-course manner in this survival study. Treatment with nsPEF caused continuous histopathological changes in melanomas, eliminated melanoma without recurrence at the primary site and prolonged animal survival time by inhibiting tumor blood supply and leading to tumor infarction. Thus, nsPEF could be applied in a non-ionizing therapeutic approach, without other agents, to locally treat tumors within a defined boundary.
Tandem catalysis for the production of alkyl lactates from ketohexoses at moderate temperatures (2015)

Retro-aldol reactions have been implicated as the limiting steps in catalytic routes to convert biomass-derived hexoses and pentoses into valuable C2, C3, and C4 products such as glycolic acid, lactic acid, 2-hydroxy-3-butenoic acid, 2,4-dihydroxybutanoic acid, and alkyl esters thereof. Due to a lack of efficient retro-aldol catalysts, most previous investigations of catalytic pathways involving these reactions were conducted at high temperatures (≥160 °C). Here, we report moderate-temperature (around 100 °C) retro-aldol reactions of various hexoses in aqueous and alcoholic media with catalysts traditionally known for their capacity to catalyze 1,2-intramolecular carbon shift (1,2-CS) reactions of aldoses, i.e., various molybdenum oxide and molybdate species, nickel(II) diamine complexes, alkali-exchanged stannosilicate molecular sieves, and amorphous TiO2-SiO2 coprecipitates. Solid Lewis acid cocatalysts that are known to catalyze 1,2-intramolecular hydride shift (1,2-HS) reactions that enable the formation of α-hydroxy carboxylic acids from tetroses, trioses, and glycolaldehyde, but cannot readily catalyze retro-aldol reactions of hexoses and pentoses at these moderate temperatures, are shown to be compatible with the aforementioned retro-aldol catalysts. The combination of a distinct retro-aldol catalyst with a 1,2-HS catalyst enables lactic acid and alkyl lactate formation from ketohexoses at moderate temperatures (around 100 °C), with yields comparable to best-reported chemocatalytic examples at high temperature conditions (≥160 °C). The use of moderate temperatures enables numerous desirable features such as lower pressure and significantly less catalyst deactivation.