Miracle-dz/UniFAR-FTUs huggingface dataset:
Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree‐Fock density and its application to the hydrides of the second row atoms

A semiempirical functional of the Hartree‐Fock density is presented for estimates of the correlation energy correction. The functional is similar to the one proposed by Gombas and is (a) parametrized with reference to few atomic systems, and (b) is modified as to reproduce the atomic correlation correction not only for closed but also for open shell systems. The functional is then applied to the ground state function of the hydrides LiH(1Σ+), BeH(2Σ+), BH(1Σ+), CH(2Π), NH(3Σ−), OH(2Π), and HF(1Σ+). Several internuclear distances have been considered for each hydride, scanning the potential energy curve from the repulsive region to the dissociation products (∼ 10 a.u.). For these points a simple multiconfigurational function (consisting of no more than three configurations) was computed to obtain Hartree‐Fock functions with proper dissociation behavior (H‐F‐P‐D functions). The semiempirical functional was applied both to the traditional H‐F functions and the H‐F‐P‐D functions in order to study how to selec.
Anti-viral and in-vitro free radical scavenging activity of leaves of rubia cordifolia

The aim of this research was to develop the pharmacognostical parameters and phytochemical screening along with histological studies and the leaf powder of Rubia cordifolia. The dried leaves of Rubia cordifolia. (Family: Rubiaceae) were subjected to standardization by following pharmacognostical and phytochemical screening methods. Rubia cordifolia was investigated for preliminary phytochemical analysis and characterization by various instrumental techniques. Methanolic extracts of Rubia cordifolia leaves was very good antibacterial activity and also minimum inhibitory concentrating of different virus using HEL cell cultures, HeLa cell cultures and Vero cell cultures but MIC of Herpes simplex - 1 and 2, vaccinia virus, vesicular stomatitis and Herpes simplex-1 (TK ACV I ) were observed very good antiviral activity of Rubia cordifolia leaves DMSO extracts has good minimum cytotoxic concentration activity and also screening for various pharmaceuticals activities. Such as anti oxidant and microbial activities. Keywords: Antiviral and Microbial activity, Phytochemical and Pharmacognostical screening, DPPH, free radical scavenging activity, Rubia cordifolia.
Modified enrichment and purification protocol for dissolved silicon-isotope determination in natural waters

The preparation of dissolved silicon in natural waters for the determination of silicon isotopes by MC-ICP-MS often involves pre-concentration and purification steps. In this study, we present a simplified magnesium co-precipitation step to enrich the dissolved silicon by substituting concentrated ammonia for NaOH solution and increasing the co-precipitation time. Silicon recovery using single co-precipitation protocol is quantitative and less affected by the volume of ammonia. The separation of silicon from other cations is achieved using a cation exchange resin and ensures complete yields. A low procedural blank of ∼14.0 ng Si was achieved by purifying all the reagents. No detectable Si isotope fractionation is observed using the optimized single co-precipitation followed by a cation exchange-resin purification step. Suitability of the application of this method in various natural waters is demonstrated, including river saline and seawater. The modified single co-precipitation method presented in our study is more convenient than the previous multiple co-precipitation protocol and has a broad application range.
Development and Deployment of the Windbridge Psi and Related Phenomena Awareness
 Questionnaire (WPRPAQ)

Surveys regarding anomalous beliefs and exceptional experiences are an important methodology in sociology and psi-related research. Previously published questionnaires, however, contain various limitations in their philosophy, language, and usefulness. This study aimed to develop a psi survey and collect data from an experience-centered perspective. Established survey development and piloting methods were used to create the Windbridge Psi and Related Phenomena Awareness Questionnaire (WPRPAQ), a novel, 10-item, web-based instrument which phenomenologically describes experiential phenomena without using problematic terms and asks respondents to signify whether they are aware of the phenomena or not and, if so, what experience they have had with them. For analysis, WPRPAQ items were categorized as bidirectional which involve two or more people and can be given and/ or received (energy healing, mediumship, and telepathy) or unidirectional which generally involve only the experiencer/respondent (clairvoyance, micropsychokinesis [microPK] and macropsychokinesis [macroPK], out-of-body experiences, near-death experiences, children’s memories of previous lives, and precognition). Online survey response data were collected from self-identi! ed mediums (n = 316) and non-mediums (n = 1,030) with no demographic statistical di" erences: 53.2 ± 10.1 and 53.9 ± 11.9 years of age, respectively; 89.5% and 85.5% female, respectively; both roughly 95% white. More than 80% of each participant sample reported being aware of all 10 phenomena. The portion of mediums who reported Ps i a n d R e l a t e d P h e n o m e n a A w a r e n e s s Q u e s t i o n n a i r e 37 awareness of microPK and macroPK was signi! cantly larger than the portion of non-mediums for those phenomena (each p < .00001). A signi! cantly larger portion of mediums than non-mediums reported experiencing each of the 10 phenomena (all p < .0001). Ideally, the WPRPAQ can be used by other researchers to assess awareness of psi and related phenomena and the prevalence of those experiences in other populations.
Asymmetries in Accessing Vowel Representations Are Driven by Phonological and Acoustic Properties: Neural and Behavioral Evidence From Natural German Minimal Pairs

In vowel discrimination, commonly found discrimination patterns are directional asymmetries where discrimination is faster (or easier) if differing vowels are presented in a certain sequence compared to the reversed sequence. Different models of speech sound processing try to account for these asymmetries based on either phonetic or phonological properties. In this study, we tested and compared two of those often-discussed models, namely the Featurally Underspecified Lexicon (FUL) model (Lahiri and Reetz, 2002) and the Natural Referent Vowel (NRV) framework (Polka and Bohn, 2011). While most studies presented isolated vowels, we investigated a large stimulus set of German vowels in a more naturalistic setting within minimal pairs. We conducted an mismatch negativity (MMN) study in a passive and a reaction time study in an active oddball paradigm. In both data sets, we found directional asymmetries that can be explained by either phonological or phonetic theories. While behaviorally, the vowel discrimination was based on phonological properties, both tested models failed to explain the found neural patterns comprehensively. Therefore, we additionally examined the influence of a variety of articulatory, acoustical, and lexical factors (e.g., formant structure, intensity, duration, and frequency of occurrence) but also the influence of factors beyond the well-known (perceived loudness of vowels, degree of openness) in depth via multiple regression analyses. The analyses revealed that the perceptual factor of perceived loudness has a greater impact than considered in the literature and should be taken stronger into consideration when analyzing preattentive natural vowel processing.
MiR-1539 and Its Potential Role as a Novel Biomarker for Colorectal Cancer

Purpose We investigated microRNA (miR) 1539 as a potential biomarker for predicting the risk and pathobiological behavior of colorectal cancer (CRC). Methods Our strategy consisted of analyzing 100 serum samples from 51 CRC patients, 49 healthy controls (HCs), and another 56 CRC tissue and matched normal adjacent to tumor (NAT) samples. The relative expression levels of miR-1539 in exosomes, serum and tissues were detected and compared in the different groups, using reverse transcription-polymerase chain reaction (RT-qPCR). The diagnostic value and potential function of miR-1539 were investigated using clinicopathological data combined with bioinformatics analysis. Results MiR-1539 expression was significantly up-regulated in exosomes (p = 0.003) and cancer tissue (p < 0.001) from CRC patients. MiR-1539 expression levels in serum varied according to different tumor sites (right-sided vs. left-sided, p = 0.047; left-side CRC vs. HCs, p = 0.031). In terms of diagnostic efficacy, miR-1539 expression in exosomes may help distinguish CRC cases from HCs with a sensitivity of 92.2%, and miR-1539 expression in serum may improve the specificity to 96.6% for left-sided CRC diagnosis. When combined with clinicopathological data, serum miR-1539 levels were positively associated with vascular endothelial growth factor (VEGF) expression (p = 0.028), whilst levels in CRC tissue were positively associated with increased Ki-67 levels (p = 0.035). Poorer pathologic differentiation was potentially related to an increased tendency of miR-1539 expression in CRC tissue (p = 0.071). Based on our bioinformatics analysis, miR-1539 may have a significant mechanistic influence on CRC genesis and progression. Conclusions Circulating or tissue based miR-1539 may be used as a novel potential biomarker for CRC screening, and a predictor of poor clinicopathological behavior in tumors.
Permeation of polymers — a computational approach

This article reviews the progress that has been made in recent years in computer modelling of the transport of small atoms, molecules and ions through synthetic polymers. We discuss the physical concepts behind phenomena such as sorption, diffusion, permeation and ionic conductivity and the techniques to study them by computer simulation: molecular dynamics and Monte Carlo simulation with atomistically detailed force fields as well as coarse-grained lattice models. Important results have been obtained at both the qualitative and quantitative level. The mechanisms underlying the diffusion of gas molecules and the mobility of ions could be observed in simulations and are now unambiguously established. Short-time irregularities in the motion such as anomalous diffusion have been found. Some quantities can be calculated very accurately (e.g.gas diffusion coefficients for low-barrier polymers), where for others only trends and relative orderings can be estimated (e.g.gas solubilities, ionic conductivities) at a semiquantitative level. Where possible, the range of applicability of various methods is indicated. Coarse-grain approaches are presented which extend the results obtained by atomistic models to longer length scales and thereby allow the treatment of heterogeneous materials such as semicrystal-line or filled polymers. We believe that computer simulation has enough to offer to make it a useful tool when studying or designing polymer membranes.
Electrical Activation Processes in Ion Implanted SiC Device Structures

Electrically activating implanted dopants requires annealing temperatures above that where the Si evaporates preferentially. Methods for preventing this are discussed, and it is shown that AlN can be used as an annealing cap for temperatures as high as 1600°C. For the higher temperatures required to activate acceptors, a dual BN/AlN cap can be used. Defects such as the DI defect, however, cannot be annealed out, and it is shown that this defect is probably a deep donor that can act as a hole trap, and it is most likely an extended defect such as a dislocation loop.
Processing and characterization of CaTiO3 perovskite ceramics

Calcium titanate (CaTiO3) ceramics with perovskite structure were produced by solid state reaction. Calcium carbonate (CaCO3) and titanium dioxide (TiO2) were mixed (in molar ratios 1/1 and 3/2), and the obtained mixtures were calcined at 1150 °C in successive thermal cycles. The obtained samples were characterized by differential thermal analysis, thermogravimetry, X-ray diffraction, measurement of particle size distribution and linear thermal shrinkage. XRD results indicated that the samples have perovskite CaTiO3 structure with small amount of secondary CaO and TiO2 phases, and their phase composition depends on the heat treatment conditions. The measured values of electrical resistivity were within the characteristic range of insulating materials and approach values corresponding to semiconducting ceramics.
Reverse Atom Transfer Radical Polymerization of Styrene Initiated by Tetramethylthiuram Disulfide/CuSCN/N, N,N′, N″, N″‐Pentamethyldiethylenetriamine in the Presence of Acetonitrile

Abstract A reverse atom transfer radical polymerization of styrene was successfully carried out in acetonitrile (28.6%, v/v), using tetramethylthiuram disulfide (TMTD)/CuSCN/N,N,N′,N″,N″‐pentamethyldiethylenetriamine (PMDETA) as the initiating system. The polymerizations exhibited first‐order rate plots and linear increase of the number‐average molecular weight with conversion along with relatively low molecular weight distributions (M w/M n). However, induction periods of the polymerization were relatively long. 1H NMR spectra analyses revealed α‐S2CN(CH3)2 and ω‐SCN end groups on the polystyrene chain.
Momentum, heat and mass transfer in convective drying processes

A dynamic mathematical model, based on physical and transport properties and mass and energy balances, was developed for the simulation of unsteady convective drying of agricultural products (fruits and vegetables) in static bed conditions. The local materialaveraged drying rate and the heat flux depend on local air humidity and temperature, as well as local mass and heat transfer coefficients in interaction with the moisture and temperature distribution inside the material. The model utilizes water sorption isotherm equations and the change in solid density due to the shrinkage phenomenon. The aim of this article is to describe the modelling and simulation of the dehydration of grapes in a complex drying system processes, using COMSOL Multiphysics Program.
Hierarchical, Dense and Dynamic 3D Reconstruction Based on VDB Data Structure for Robotic Manipulation Tasks

This paper presents a novel approach to implement hierarchical, dense and dynamic reconstruction of 3D objects based on the VDB (Variational Dynamic B + Trees) data structure for robotic applications. The scene reconstruction is done by the integration of depth-images using the Truncated Signed Distance Field (TSDF). The proposed reconstruction method is based on dynamic trees in order to provide similar reconstruction results to the current state-of-the-art methods (i.e., complete volumes, hashing voxels and hierarchical volumes) in terms of execution time but with a direct multi-level representation that remains real-time. This representation provides two major advantages: it is a hierarchical and unbounded space representation. The proposed method is optimally implemented to be used on a GPU architecture, exploiting the parallelism skills of this hardware. A series of experiments will be presented to prove the performance of this approach in a robot arm platform.
Intermolecular Forces between a Protein and a Hydrophilic Modified Polysulfone Film with Relevance to Filtration.

Correlations between intermolecular forces and ultrafiltration measurements for a thin polysulfone film and membranes modified for increased hydrophilicity by graft polymerization of 2-hydroxyethyl methacrylate and a model protein (hen egg-white lysozyme, Lz) suggest that altering either the chemistry of the polymer surface or the solution conditions should lead to a minimization of protein adhesion and hence fouling for a specific protein/polymer combination. Using the surface forces apparatus, normalized adhesion forces were measured below, at and above the pI of Lz, and compared with corresponding permeation flux ratios from ultrafiltration experiments. Simple exponential correlations were obtained relating the normalized adhesion forces to several different permeation flux ratios. Also, the amount of protein adsorbed onto the membrane from solution during filtration was linearly related to the adhesion force through the choice of solution pH. The correlations imply that protein−polymer adhesive intera.
Composite double oscillation in a modified version of the oregonator model of the Belousov–Zhabotinsky reaction

A number of nonmonotonic behaviors appear when the Belousov–Zhabotinsky reaction is run in a flow system (CSTR) which are not observed when the reaction is run in a closed system. Among these behaviors is composite double oscillation in which nearly identical bursts of oscillation are separated by regular periods of quiescence. Here we use a modified version of the oregonator model of the Belousov–Zhabotinsky reaction to simulate composite double oscillation. Our modification involves the addition of a new variable which is related to the amount of brominated organic material present in the system. This new variable changes slowly on the time scale of the oscillations and controls the value of f, the stoichiometric factor of step 5 in the oregonator. Thus the behavior of the modified oregonator in CSTR mode when flowrates are moderate can be rationalized in terms of the properties of the unmodified oregonator in a closed system. We show that composite double oscillation is a hysteresis phenomenon occurrin.
Protein MAS NMR methodology and structural analysis of protein assemblies

Methodological developments and applications of solid-state magic-angle spinning nuclear magnetic resonance (MAS NMR) spectroscopy, with particular emphasis on the analysis of protein structure, are described in this thesis. MAS NMR studies of biomolecules ranging from model peptides and proteins in crystalline form to amyloid fibrils and whole bacterial organelles are reported. The methods presented include novel pulse sequences and optimized pulse sequence elements, experimental approaches designed for multiple-spin systems, a protocol for efficient sequential resonance assignment of proteins in the solid state, and techniques to determine the inter-molecular organization of amyloid fibrils formed by moderately sized proteins. Notably, an efficient dipolar recoupling technique, bandselective radio frequency-driven recoupling (BASE RFDR), is introduced and combined with alternating 13C-12C labeling to yield highly sensitive 13C-13C correlation spectra between distant nuclei in proteins. Various applications of the BASE RFDR scheme are presented, including protein resonance assignment, determination of tertiary structure of amyloid fibrils, and variable-temperature studies of protein dynamics. The main biological systems analyzed are amyloid fibrils formed by the SH3 domain of P13 kinase (P13-SH3) and intact gas vesicles from anabaena flos-aquae, for which atomic-level structural information was previously unavailable. P13-SH3 (86 residues) is a system thoroughly studied as a model of protein misfolding and amyloid formation by a natively globular protein. Gas vesicles are bacterial buoyancy organelles, with walls composed almost entirely by a single protein (GvpA, 70 residues), whose formation and structure constitute a highly intriguing biophysical problem. Nearly complete 13C and 'IN resonance assignments and the molecular conformations of the polypeptide backbones of both P13-SH3 and GvpA have been obtained via MAS NMR spectroscopy, enabling the proposal of models for the structure of these two protein assembly systems. In addition, the tertiary structure of P13-SH3 amyloid fibrils has been elucidated by the application of novel methodology introduced in this thesis. Finally, investigations regarding the effects of temperature and protein dynamics on MAS NMR experiments and biomolecular dynamic nuclear polarization studies are presented. Supervisor: Robert G. Griffin Title: Professor of Chemistry and Director of the Francis Bitter Magnet Laboratory
A Convergent Strategy for the Synthesis of Second‐Generation Iminosugar Clusters Using “Clickable” Trivalent Dendrons

A convergent strategy to access high-valency iminosugar clusters based on two successive CuI-catalysed azide–alkyne cycloadditions is reported. The key step of this approach relies on the grafting of azide-armed trivalent iminosugar dendrons onto polyalkyne “clickable” scaffolds, thus tripling their initial valency. As a proof of concept, the synthesis of cyclodextrin-based clusters containing the highest number of peripheral iminosugar ligands reported to date has been achieved. Evaluation of these compounds as mannosidase inhibitors revealed one of the strongest multivalent effects observed so far in glycosidase inhibition.
All-Atom CSAW: An Ab Initio Protein Folding Method

Conditioned Self-Avoiding Walk (CSAW) was first developed as a tool to simulate protein folding Based on CSAW algorithm, All-atom Conditioned Self-Avoiding Walk (AA-CSAW) was developed around 2007. The polypeptide chain is simulated as effectively rigid cranks -Ca-CO-NH- units lined by covalent bonds. Bond lengths and bond angles are set as fixed optimal values. All-atom amino acid sidechain is attached to very Ca atom. The structure of polypeptide is fully described by backbone dihedral angles φ, ψ and the sidechain dihedral angles χ. A trial structure is randomly generated by pivoting the polypeptide chain and sidechains. In the pivot algorithm, the backbone dihedral angles φ, ψ for each residue are chosen according to probability distributions in Ramachandran plot. The dihedral angle distributions are improved by 3-residue fragment set investigation. The effective energy of protein structure is constructed by considering hydrophobic effect, desolvation effect and hydrogen bonding interaction. An appropriate three dimensional structure is accepted with a probability according to Metropolis scheme. In order to evaluate the accepted structures in Monte Carlo simulations, the ratio of secondary structure content to radius of gyration is introduced. CASP09 target example shows that AA-CSAW is an efficient and promising ab initio method.
Switchability induced by mechanical instability in bioinspired adhesives

Non-covalent adhesion produced by the gecko is attributed to the structured surface of its toes. The synthetic adhesives mimicking this principle have now been around for a decade. However, the characteristic features of reversibility and self-cleaning ability of the gecko adhesive system have not yet been successfully integrated. The present work focuses on developing a switchable adhesive system responsive to an external stimulus. Elastomeric polydimethylsiloxane surfaces are structured with brillar arrays. Mechanical instability of the brils is recognized and utilized to produce a reversible switch between adhesion and non-adhesion. Normal compression caused the brils to buckle inducing a contact transition from their tips to the sides. When the contact transition occurred under moderate compressive loads, tip contact re-formed upon reversal of buckling and adhesion was reversible. However, when reversible buckling occurred under large compressive loads or when bril side peeled without unbuckling, contact re-formation was impaired. Drastic change in contact area in the re-formed state resulted in a low adhesion state. The role of bril contact shape, radius, aspect ratio, orientation and the applied compressive load in the adhesion switchability was examined. In situ visualization was employed to study the contact mechanisms. Contact shape, bril orientation and preload were identi ed as the key parameters for controlling switchable adhesion.