gebhart/patrepeval huggingface dataset:
A density functional theory protocol for the calculation of redox potentials of copper complexes (2016)

A density functional theory (DFT) protocol for the calculation of redox potentials of copper complexes is developed based on 13 model copper complexes. The redox potentials are calculated in terms of Gibbs free energy change of the redox reaction at the theory level of CAM-B3LYP/6-31+G(d,p)/SMD, with the overall Gibbs free energy change being partitioned into the Gibbs free energy change of the gas phase reaction and the Gibbs free energy change of solvation. In addition, the calculated Gibbs free energy change of solvation is corrected by a unified correction factor of -0.258 eV as the second-layer Gibbs free energy change of solvation and other interactions for each redox reaction. And an empirical Gibbs free energy change of solvation at -0.348 eV is applied to each water molecule if the number of inner-sphere water molecule changes during the redox reaction. Satisfactory agreements between the DFT calculated and experimental results are obtained, with a maximum absolute error at 0.197 V, a mean absolute error at 0.114 V and a standard deviation at 0.133 V. Finally, it is concluded that the accurate prediction of redox potentials is dependent on the accurate prediction of geometrical structures as well as on geometrical conservation during the redox reaction.
Impact of TSV proximity on 45nm CMOS devices in wafer level (2011)

Impacts of through-silicon via (TSV) proximity on various 45nm CMOS devices are evaluated in wafer level. Cu-filled TSVs with 6um (dia.) × 55um (height) were formed using `via middle' process. After finishing BEOL module process, electrical measurement was conducted using unthinned wafers. Mostly the device performance change due to TSV is observed in less than 2um distance but the change is less than 2% in maximum. Also discrepancy between theory and real data on TSV impact was identified.
Identification of Streptococcus suis Meningitis by Direct Triplex Real-Time PCR, Burkina Faso (2020)

Meningitis confirmation in Burkina Faso uses PCR for detecting Streptococcus pneumoniae, Neisseria meningitidis, or Hemophilus influenzae. We identified 38 cases of meningitis among 590 that were PCR-positive for 3 nonpneumococcal streptococcal pathogens, including 21 cases of Streptococcus suis. Among the country's 13 regions, 10 had S. suis-positive cases.
Light-scattering form factors of asymmetric particle dimers from heteroaggregation experiments (2005)

Measurements of form factors of asymmetric particle dimers composed of oppositely charged polystyrene latex particles are presented. These measurements are based on time-resolved static and dynamic light scattering on dilute aggregating aqueous suspensions. The experimental form factors are compared with independent calculations based on the superposition T-matrix method and Rayleigh-Debye-Gans (RDG) approximation. While the RDG approximation is found to be reliable only up to particle diameters of about 250 nm, the superposition T-matrix method is very accurate for all types of dimers investigated. The present results show clearly the appropriateness of the superposition T-matrix method to estimate the optical properties of colloidal particles in the micrometer range reliably.
Customer Value Creation in the Financial Services Industry (2019)

Financial technology (fintech) -as the recent technology driven digital transformational force in the financial services industry -is a currently popular research topic amongst academic and practical experts. The research area has many directions, however, the authors identified that there is a lack in the existing academic literature regarding the customer value creation power of the fintech novelties. Customer value as a term appeared at the end of the 20th century in the strategic management and marketing literature and since then it is a well-researched phenomenon. Regarding the customer value creation and analysis there has been an extensive literature established by researchers elaborating its definition and key concepts for in-depth understanding. The most cited interpretation of customer's perceived value comes from Zeithaml as "the customer's overall assessment of the utility of a product based on what is received and what is given" (Zeithaml 1988, 14).
Identification and adaptive control of a high-contrast focal plane wavefront correction system (2018)

All coronagraphic instruments for exoplanet high-contrast imaging need wavefront correction systems to reject optical aberrations and create sufficiently dark holes. Since the most efficient wavefront correction algorithms (controllers and estimators) are usually model-based, the modeling accuracy of the system influences the ultimate wavefront correction performance. Currently, wavefront correction systems are typically approximated as linear systems using Fourier optics. However, the Fourier optics model is usually biased due to inaccuracies in the layout measurements, the imperfect diagnoses of inherent optical aberrations, and a lack of knowledge of the deformable mirrors (actuator gains and influence functions). Moreover, the telescope optical system varies over time because of instrument instabilities and environmental effects. We present an expectation-maximization (E-M) approach for identifying and real-time adapting the linear telescope model from data. By iterating between the E-step (a Kalman filter and a Rauch smoother) and the M-step (analytical or gradientbased optimization), the algorithm is able to recover the system even if the model depends on the electric fields, which are unmeasurable hidden variables. Simulations and experiments in Princeton's High Contrast Imaging Lab demonstrate that this algorithm improves the model accuracy and increases the efficiency and speed of the wavefront correction.
Control Techniques for Complex Networks (2007)

Power grids, flexible manufacturing, cellular communications: interconnectedness has consequences. This remarkable book gives the tools and philosophy you need to build network models detailed enough to capture essential dynamics but simple enough to expose the structure of effective control solutions. Core chapters assume only exposure to stochastic processes and linear algebra at undergraduate level; later chapters are for advanced graduate students and researchers/practitioners. This gradual development bridges classical theory with the state-of-the-art. The workload model at the heart of traditional analysis of the single queue becomes a foundation for workload relaxations used in the treatment of complex networks. Lyapunov functions and dynamic programming equations lead to the celebrated MaxWeight policy along with many generalizations. Other topics include methods for synthesizing hedging and safety stocks, stability theory for networks, and techniques for accelerated simulation. Examples and figures throughout make ideas concrete. Solutions to end-of-chapter exercises are available on a companion website.
Clinical Outcomes in Patients Undergoing Coronary Artery Bypass Grafting With Preferred Use of the Radial Artery (1997)

The use of RA in patients undergoing CABG is safe and effective. These excellent early clinical outcomes justify liberal use of the RA, although long-term follow-up is required to establish its ultimate role as a preferred conduit.
The importance of heat flow direction for reproducible and homogeneous freezing of bulk protein solutions (2013)

Freezing is an important operation in biotherapeutics industry. However, water crystallization in solution, containing electrolytes, sugars and proteins, is difficult to control and usually leads to substantial spatial solute heterogeneity. Herein, we address the influence of the geometry of freezing direction (axial or radial) on the heterogeneity of the frozen matrix, in terms of local concentration of solutes and thermal history. Solutions of hemoglobin were frozen radially and axially using small-scale and pilot-scale freezing systems. Concentration of hemoglobin, sucrose and pH values were measured by ice-core sampling and temperature profiles were measured at several locations. The results showed that natural convection is the major source for the cryoconcentration heterogeneity of solutes over the geometry of the container. A significant improvement in this spatial heterogeneity was observed when the freezing geometry was nonconvective, i.e., the freezing front progression was unidirectional from bottom to top. Using this geometry, less than 10% variation in solutes concentration was obtained throughout the frozen solutions. This result was reproducible, even when the volume was increased by two orders of magnitude (from 30 mL to 3 L). The temperature profiles obtained for the nonconvective freezing geometry were predicted using a relatively simple computational fluid dynamics model. The reproducible solutes distribution, predictable temperature profiles, and scalability demonstrate that the bottom to top freezing geometry enables an extended control over the freezing process. This geometry has therefore shown the potential to contribute to a better understanding and control of the risks inherent to frozen storage.
Molecular basis of late infantile metachromatic leukodystrophy in the Habbanite Jews (1995)

Late infantile metachromatic leukodystrophy (MLD) is a neurodegenerative disease, most commonly caused by the deficiency of the lysosomal enzyme arylsulfatase A (ARSA). Late infantile MLD is frequent (1/75 live birth) in a small Jewish community which lived in Habban, isolated from the other Jewish populations. The gene coding for ARSA was sequenced in one of the Habbanite patients, who was found to be homozygous for an allele having three mutations. Two mutations are A to G transitions in the ARSA gene at positions 1788 and 2723, causing the loss of an N-glycosylation site and a polyadenylation signal, respectively. These mutations are characteristics for the ARSA pseudodeficiency (PD) allele, which in homozygozity is associated with low enzymatic activity, but does not cause disease. The third mutation, which occurred on the background of the PD allele, is a C to T transition at position 2119, predicting a substitution of proline-377 by leucine (P377L). Biosynthesis studies performed with cells expressing the ARSA cDNA into which this mutation was introduced demonstrated a severely reduced half-life of the mutant enzyme. Five of 10 patients from the Habbanite community could be studied and were homozygous for the P377L allele. These observations confirm the genealogical data which pointed to a common ancestor for all the carriers of MLD among the Habbanite Jews. In addition, the same mutation was demonstrated to be relatively frequent among the Yemenite Jews. The origin and the means by which the mutation spread between the two communities remain unknown.
Dimethanesulphonate esters in receptor mapping studies. 2. Antitumour activities of alkyl and alkoxy dimethanesulphonates substituted on a benzene nucleus. (1992)

The antitumour activities of 15 novel aromatic dimethanesulphonate esters were studied. Several alkyl and alkoxy compounds have shown good antitumour activity whilst similar isomers have proved ineffective as antitumour agents. These differences in activity have been correlated with the length of the sidechain substituents and their relative flexibilities.
Computational Modeling of Octahedral Iron Oxide Clusters: Hexaaquairon(III) and Its Dimers (2013)

Octahedral monomeric and dimeric iron oxide clusters represent the basic units in many iron oxide and oxide-hydroxide minerals. In this paper, we provide a detailed theoretical analysis of the structural and optical properties of the most important of these clusters in a vacuum and in an aqueous environment. An evaluation of various computational methods was performed on the experimentally well-known monomer [Fe(H2O)6]3+, and it is found that all methods provide similar and reliable structures. Most density functional theory (DFT) methods reasonably reproduce the spin-forbidden sextet–quartet d–d transition energy, which also resembles the lowest transition energies in many infinite octahedral iron oxide systems. On the other hand, Hartree–Fock (HF) and MP2 methods significantly overestimate this energy. The ligand-to-metal charge transfer (LMCT) energy is highly sensitive to the method employed, with the closest agreement with experiment provided by the BHandHLYP functional. Thermodynamic property calculations suggest that dimerization reactions starting from [Fe(H2O)6]3+ are highly exothermic in a vacuum. In contrast, these reactions have insignificant energy changes in solution, though the singly μ-oxo bridged dimer is slightly favored. The electrostatic repulsion between two charged monomers hinders their close contact. The singly μ-oxo bridged dimer suffers less from this because of its maximal Fe–Fe distance, which is consistent with the existence of stable crystal structures for this dimer. A comparison between the calculated structures and experimental results suggests that several dimer species coexist in solution. The calculated ferromagnetic and antiferromagnetic states of the dimers are found to have comparable energies and structures. While the singly μ-oxo and doubly μ-hydroxo bridged dimers have spin states that are well separated in energy, the spin states in the triply μ-hydroxo bridged dimer pack closely. The single excitation d–d transition in the dimer structure is comparable in energy to the d–d transition in the monomer, while the double excitation d–d transition, i.e., simultaneous excitation of two iron centers, has a higher excitation energy that is 1.6–2.6 times the single excitation energy but below the LMCT energy. This means that doubly excited states can be populated during the non-radiative relaxation of iron oxide clusters following initial photoexcitation of the LMCT state.
Supplementary Fig. S6 from Combining miR-10b–Targeted Nanotherapy with Low-Dose Doxorubicin Elicits Durable Regressions of Metastatic Breast Cancer (2023)

&lt;p&gt;Supplementary Fig. S6. Gross anatomical features of mice treated with MN-anti-miR10b and doxorubicin.&lt;/p&gt;
Влияние модифицирующей добавки железа на физико-химические и каталитические свойства нанесенных золотых цеолитных катализаторов (2005)

A screening tool with high sensitivities and specificities for identifying children with feeding/swallowing difficulties and undernutrition. The tool identified 100 per cent of children with severe undernutrition. The tool identified 100 per cent of children in Eating and Drinking Ability Classification System levels IV or V.
Cholesterol Regulates Innate Immunity via Nuclear Hormone Receptor NHR-8 (2020)

Cholesterol is an essential nutrient for the function of diverse biological processes and for steroid biosynthesis across metazoans. However, the role of cholesterol in immune function remains understudied. Using the nematode Caenorhabditis elegans, which depends on the external environment for cholesterol, we studied the relationship between cholesterol and innate immunity. We found that the transporter CHUP-1 is required for the effect of cholesterol in the development of innate immunity and that the cholesterol-mediated immune response requires the nuclear hormone receptor NHR-8. Cholesterol acts through NHR-8 to transcriptionally regulate immune genes that are controlled by conserved immune pathways, including a p38/PMK-1 MAPK pathway, a DAF-2/DAF-16 insulin pathway, and an Nrf/SKN-1 pathway. Our results indicate that cholesterol plays a key role in the activation of conserved microbicidal pathways that are essential for survival against bacterial infections.
Fouling of Heat Exchanger Surface: Measurement and Diagnosis (1984)

Fouling in heat exchange equipment results in a significant energy toss by increasing heat transfer resistance and fluid frictional resistance. This paper deals with an effective way to monitor fouling and describes a potentially useful diagnostic approach for discriminating different types of deposit in situ. Information regarding deposit type would be useful in selecting an appropriate treatment procedure. Some cautions regarding the indiscriminate use of fouling factor or fouling resistance are also discussed.
Sidewall tensiometer and method of determining soil moisture potential in below-grade earthen soil (2023)

A sidewall tensiometer to in situ determine below-grade soil moisture potential of earthen soil includes, a) a body adapted for insertion into an opening in earthen soil below grade, the body having lateral sidewalls; b) a laterally oriented porous material provided relative to the body lateral sidewalls, the laterally oriented porous material at least in part defining a fluid chamber within the body; c) a pressure a sensor in fluid communication with the fluid chamber; and d) sidewall engaging means for engaging a portion of a sidewall of an earth opening to laterally urge the porous material into hydraulic communication with earthen soil of another portion of the opening sidewall. Methods of taking tensiometric measurements are also disclosed.
Using Virtual Security Lab in Teaching Cryptography (2012)

Security for undergraduate students requires a safe hand-on environment for practicing. This paper focuses on using a virtual lab for two modules in cryptography concepts. At the end, a survey was conducted on a group of students at the Information Systems Department at the King Abdulaziz University to measure the performance of the students' outcomes in the lab comparing with other students from a previous semester. The result of the survey shows a significant feedback on the system.
Carbon Dioxide Hydrogenation Catalyzed by a Ruthenium Dihydride: A DFT and High‐Pressure Spectroscopic Investigation (2007)

Reaction pathways during CO(2) hydrogenation catalyzed by the Ru dihydride complex [Ru(dmpe)(2)H(2)] (dmpe=Me(2)PCH(2)CH(2)PMe(2)) have been studied by DFT calculations and by IR and NMR spectroscopy up to 120 bar in toluene at 300 K. CO(2) and formic acid readily inserted into or reacted with the complex to form formates. Two formate complexes, cis-[Ru(dmpe)(2)(OCHO)(2)] and trans-[Ru(dmpe)(2)H(OCHO)], were formed at low CO(2) pressure (<5 bar). The latter occurred exclusively when formic acid reacted with the complex. A RuHHOCHO dihydrogen-bonded complex of the trans form was identified at H(2) partial pressure higher than about 50 bar. The trans form of the complex is suggested to play a pivotal role in the reaction pathway. Potential-energy profiles along possible reaction paths have been investigated by static DFT calculations, and lower activation-energy profiles via the trans route were confirmed. The H(2) insertion has been identified as the rate-limiting step of the overall reaction. The high energy of the transition state for H(2) insertion is attributed to the elongated Ru--O bond. The H(2) insertion and the subsequent formation of formic acid proceed via Ru(eta(2)-H(2))-like complexes, in which apparently formate ion and Ru(+) or Ru(eta(2)-H(2))(+) interact. The bond properties of involved Ru complexes were characterized by natural bond orbital analysis, and the highly ionic characters of various complexes and transition states are shown. The stability of the formate ion near the Ru center likely plays a decisive role for catalytic activity. Removal of formic acid from the dihydrogen-bonded complex (RuHHOCHO) seems to be crucial for catalytic efficiency, since formic acid can easily react with the complex to regenerate the original formate complex. Important aspects for the design of highly active catalytic systems are discussed.
Constant domains influence binding of mouse–human chimeric antibodies to the capsular polypeptide ofBacillus anthracis (2013)

Our laboratory previously described the binding characteristics of the murine IgG3 monoclonal antibody (MuAb) F26G3. This antibody binds the poly-glutamic acid capsule (PGA) of Bacillus anthracis, an essential virulence factor in the progression of anthrax. F26G3 IgG3 MuAb binds PGA with a relatively high functional affinity (10 nM), produces a distinct "rim" quellung reaction, and is protective in a murine model of pulmonary anthrax. This study engineered an IgG subclass family of F26G3 mouse-human chimeric antibodies (ChAb). The F26G3 ChAbs displayed 9- to 20-fold decreases in functional affinity, as compared with the parent IgG3 MuAb. Additionally, the quellung reactions that were produced by the ChAbs all differed from the parent IgG3 MuAb in that they appeared "puffy" in nature. This study demonstrates that human constant domains may influence multiple facets of antibody binding to microbial capsular antigens despite their spatial separation from the traditional antigen-binding site.
Combining Key Performance Indicators and Signs of Changes in Students to improve the quality of education in Institutional Research based on Eduinformatics (2022)

In recent years, most Japanese universities have started to operate departments of institutional research (IR). In IR fields, Key Performance Indicator (KPI) is important to evaluate the quality of education. Eduinformatics, a novel interdisciplinary field proposed by us, provides good analyses that will help us to solve educational problems. This paper emphasizes that we have to consider whether the evaluation of KPIs is the best method to check the quality of education in universities. We discuss the problem of evaluating KPIs to check the quality of higher education and suggest that we have to recognize and understand the limitations of evaluating KPIs. We propose that it is better to evaluate the combination of both KPIs and signs of changes in students to improve the quality of education.
Specific surface modification of the acetylene-linked glycolipid vesicle by click chemistry (2012)

A novel glycolipid with a terminal acetylene was synthesized and used to prepare unilamellar vesicles. Using these vesicles, a convenient method was developed for the specific modification of the vesicle surface using the photoresponsive copper complex [Cu(OH(2))(cage)] as the catalyst for a click reaction.