pinecone/core-2020-05-10-deduplication huggingface dataset:
On a Rough Sets based Data Mining Tool in Prolog: An Overview

RoughNon-deterministicInformationAnalysis (RNIA) is a framework for handling rough sets based concepts, which are defined in not only DISs (DeterministicInformationSystems) but also NISs (Non-deterministicInformationSystems), on computers. RNIA is also recognized as a framework of data mining from uncertain tables. This paper focuses on programs in prolog, and briefly surveys a software tool for RNIA.16th International Conference on Applications of Declarative Programming and Knowledge Management, INAP 2005, October 22-24, 2005, Fukuoka, Japa
A framework for point-free program transformation

The subject of this paper is functional program transformation in the so-called point-free style. By this we mean first translating programs to a form consisting only of categorically-inspired combinators, algebraic data types defined as fixed points of functors, and implicit recursion through the use of type-parameterized recursion patterns. This form is appropriate for reasoning about programs equationally, but difficult to actually use in practice for programming. In this paper we present a collection of libraries and tools developed at Minho with the aim of supporting the automatic conversion of programs to point-free (embedded in Haskell), their manipulation and rule-driven simplification, and the (limited) automatic application of fusion for program transformation.Fundação para a Ciência e a Tecnologia (FCT
Controlled Polymerization by Incarceration of Monomers in Nanochannels

Porous Coordination Polymers (PCPs) composed of transition metal ions and bridging organic ligands have been extensively studied. The characteristic features of PCPs are highly regular channel structures, controllable channel sizes approximating molecular dimensions, designable surface potentials and functionality, and flexible frameworks responsive to guest molecules. Owing to these advantages, successful applications of PCPs range from molecular storage and separation to heterogeneous catalysts. In particular, use of their regulated and tunable nanochannels in the field of polymerization has allowed multi-level control of polymerization via control of stereoregularlity, molecular weight, etc. In this chapter, we focus on recent progress in polymerization utilizing the nanochannels of PCPs, and demonstrate why this polymerization system is attractive and promising from the viewpoint of precision control of polymeric structures
Heterocyclization of allenes catalyzed by late transition metals: Mechanisms and regioselectivity

Regiocontrolled metal-catalyzed preparations of enantiopure tetrahydrofurans, dihydropyrans, and tetrahydrooxepines have been developed starting from γ-allenols derived from 4-oxoazetidine-2-carbaldehydes and D-glyceraldehyde. Regioselectivity control in the O-C functionalization of γ-allenols can be achieved through the choice of catalyst, protecting group, or tether. Because of the increasing power and availability of computers, and the simultaneous development of well-tested and reliable theoretical methods, the use of computational chemistry as an adjunct to experimental research has increased rapidly. Computational studies can be carried out to assist in understanding experimental data, such as the exploration of reaction mechanisms that are not readily studied by experimental means. As a consequence, density functional calculations were performed to predict the regioselectivity of the γ-allenol cycloetherification to the five-, six-, and seven-membered oxacycles on the basis of the tether nature, the presence of a protecting group, and characteristics of the metals, and to gain insight into the mechanism of the oxycyclizations. The interactions between computational and experimental chemistry are often brief. However, it should be desirable to keep this close association for long periods. This chapter must be considered as an interesting symbiotic relationship on the field of organic synthesis using metal (Au, Pd, and Pt) catalysis. © 2011 Springer-Verlag Berlin Heidelberg.Peer Reviewe
Real-World Predictions from Ab Initio Molecular Dynamics Simulations

In this review we present the techniques of ab initio molecular dynamics simulation improved to its current stage where the analysis of existing processes and the prediction of further chemical features and real-world processes are feasible. For this reason we describe the relevant developments in ab initio molecular dynamics leading to this stage. Among them, parallel implementations, different basis set functions, density functionals, and van der Waals corrections are reported. The chemical features accessible through AIMD are discussed. These are IR, NMR, as well as EXAFS spectra, sampling methods like metadynamics and others, Wannier functions, dipole moments of molecules in condensed phase, and many other properties. Electrochemical reactions investigated by ab initio molecular dynamics methods in solution, on surfaces as well as complex interfaces, are also presented
NMR studies of metalloproteins

Metalloproteins represent a large share of the proteomes, with the intrinsic metal ions providing catalytic, regulatory, and structural roles critical to protein functions. Structural characterization of metalloproteins and identification of metal coordination features including numbers and types of ligands and metal-ligand geometry, and mapping the structural and dynamic changes upon metal binding are significant for understanding biological functions of metalloproteins. NMR spectroscopy has long been used as an invaluable tool for structure and dynamic studies of macromolecules. Here we focus on the application of NMR spectroscopy in characterization of metalloproteins, including structural studies and identification of metal coordination spheres by hetero-/homo-nuclear metal NMR spectroscopy. Paramagnetic NMR as well as (13)C directly detected protonless NMR spectroscopy will also be addressed for application to paramagnetic metalloproteins. Moreover, these techniques offer great potential for studies of other non-metal binding macromolecules.postprin
Structure and Function of Mammalian Sialidases

The removal of sialic acids, catalyzed by sialidase, is the initial step in degradation of oligosaccharides, glycoproteins, and glycolipids. The catalytic reaction may greatly influence biological processes through changing the conformation of glycoproteins and create or mask binding sites of functional molecules. Recent progress in sialidase research has clarified that mammalian sialidases indeed contribute to the regulation of various cellular functions as well as lysosomal catabolism, unlike the sialidases of microbial origin that probably play roles limited to nutrition and pathogenesis. However, the mammalian enzymes contain consensus sequences in the six-blade β-propeller structural organization typical of microbial sialidases, despite the low degree of similarity to the amino acid sequences of the microbial enzymes. The present review briefly summarizes structural and functional features of mammalian sialidases
Folds and Buckles at the Nanoscale: Experimental and Theoretical Investigation of the Bending Properties of Graphene Membranes

The elastic properties of graphene crystals have been extensively investigated, revealing unique properties in the linear and nonlinear regimes, when the membranes are under either stretching or bending loading conditions. Nevertheless less knowledge has been developed so far on folded graphene membranes and ribbons. It has been recently suggested that fold-induced curvatures, without in-plane strain, can affect the local chemical reactivity, the mechanical properties, and the electron transfer in graphene membranes. This intriguing perspective envisages a materials-by-design approach through the engineering of folding and bending to develop enhanced nano-resonators or nano-electro-mechanical devices. Here we present a novel methodology to investigate the mechanical properties of folded and wrinkled graphene crystals, combining transmission electron microscopy mapping of 3D curvatures and theoretical modeling based on continuum elasticity theory and tight-binding atomistic simulations
Carbon Nanotubes in Tissue Engineering

For their peculiar features carbon nanotubes (CNTs) are emerging in many areas of nanotechnology applications. CNT-based technology has been increasingly proposed for biomedical applications, to develop biomolecule nanocarriers, bionanosensors and smart material for tissue engineering purposes. In the following chapter this latter application will be explored, describing why CNTs can be considered an ideal material able to support and boost the growth and the proliferation of many kind of tissues
Excitation of Nucleobases from a Computational Perspective II: Dynamics

This Chapter is devoted to unravel the relaxation processes taking place
after photoexcitation of isolated DNA/RNA nucleobases in gas phase from a
time-dependent perspective. To this aim, several methods are at hand, ranging
from full quantum dynamics to various flavours of semiclassical or ab initio
molecular dynamics, each with its advantages and its limitations. As this
contribution shows, the most common approach employed up-to-date to learn about
the deactivation of nucleobases in gas phase is a combination of the Tully
surface hopping algorithm with on-the-fly CASSCF calculations. Different
methods or, even more dramatically, different electronic structure methods can
provide different dynamics. A comprehensive review of the different mechanisms
suggested for each nucleobase is provided and compared to available
experimental time scales. The results are discussed in a general context
involving the effects of the different applied electronic structure and
dynamics methods. Mechanistic similarities and differences between the two
groups of nucleobases---the purine derivatives (adenine and guanine) and the
pyrimidine derivatives (thymine, uracil, and cytosine)---are elucidated.
Finally, a perspective on the future of dynamics simulations in the context of
nucleobase relaxation is given.Comment: 54 pages, 19 figure
Organizing Radical Species in the Solid State with Halogen Bonding.

International audienceThe electronic properties (conductivity, magnetism) of radical systems in the solid state essentially depend on (1) the extent of delocalization of the spin density in the molecule and (2) the intermolecular interactions between radicals. The halogen bond has proven very efficient in engineering such magnetic or conducting structures and recent advances along these lines are reviewed here. Three situations are considered: (1) halogenated radical species acting as halogen bond donors, as found in iodotetrathiafulvalene-based chiral conductors or bilayer systems, and in spin crossover (SCO) complexes with halogenated ligands, (2) radical species acting as halogen bond acceptors, such as neutral nitronyl species or anionic, mixed-valence dithiolene complexes, interacting with closed-shell halogen bond donors (iodoperfluoro alkanes and arenes, iodo- or bromo-pyridinium cations), and, finally, (3) charge transfer salts where both halogen bond donor and acceptor are radical species
Many-Body Perturbation Theory (MBPT) and Time-Dependent
  Density-Functional Theory (TD-DFT): MBPT Insights About What is Missing in,
  and Corrections to, the TD-DFT Adiabatic Approximation

In their famous paper Kohn and Sham formulated a formally exact
density-functional theory (DFT) for the ground-state energy and density of a
system of $N$ interacting electrons, albeit limited at the time by certain
troubling representability questions. As no practical exact form of the
exchange-correlation (xc) energy functional was known, the xc-functional had to
be approximated, ideally by a local or semilocal functional. Nowadays however
the realization that Nature is not always so nearsighted has driven us up
Perdew's Jacob's ladder to find increasingly nonlocal density/wavefunction
hybrid functionals. Time-dependent (TD-) DFT is a younger development which
allows DFT concepts to be used to describe the temporal evolution of the
density in the presence of a perturbing field. Linear response (LR) theory then
allows spectra and other information about excited states to be extracted from
TD-DFT. Once again the exact TD-DFT xc-functional must be approximated in
practical calculations and this has historically been done using the TD-DFT
adiabatic approximation (AA) which is to TD-DFT very much like what the local
density approximation (LDA) is to conventional ground-state DFT. While some of
the recent advances in TD-DFT focus on what can be done within the AA, others
explore ways around the AA. After giving an overview of DFT, TD-DFT, and
LR-TD-DFT, this article will focus on many-body corrections to LR-TD-DFT as one
way to building hybrid density-functional/wavefunction methodology for
incorporating aspects of nonlocality in time not present in the AA.Comment: 56 pages, 17 figure
Theoretical Approaches to Neutral and Charged Polymer Brushes

Neutral or charged polymers that are densely end-grafted to surfaces form
brush-like structures and are highly stretched under good-solvent conditions.
We discuss and compare relevant results from scaling models,
self-consistent-field methods and MD simulation techniques and concentrate on
the conceptual simple case of planar substrates. For neutral polymers the main
quantity of interest is the brush height and the polymer density profile, which
can be well predicted from self-consistent calculations and simulations.
Charged polymers (polyelectrolytes) are of practical importance since they are
soluble in water. Counterion degrees of freedom determine the brush behavior in
a decisive way and lead to a strong and non-linear swelling of the brush.Comment: 36 pages, 13 figures, Advances in Polymer Science (2005)-in pres
Radiation grafted membranes

The development of proton-exchange membranes for fuel cells has generated\ud
global interest in order to have a potential source of power for stationary and portable applications. The membrane is the heart of a fuel cell and the performance of a fuel cell depends largely on the physico-chemical nature of the membrane and its stability in the hostile environment of hydrogen and oxygen at elevated temperatures. Efforts are being made to develop membranes that are similar to commercial Nafion membranes in performance and are available at an affordable price. The radiation grafting of styrene and its derivatives onto existing polymer films and subsequent sulfonation of the grafted\ud
films has been an attractive route for developing these membranes with requiredchemistry and properties. The process of radiation grafting offers enormous possibilities for design of the polymer architecture by careful variation of the irradiation and the grafting conditions. A wide range of crosslinkers are available, which introduce stability to the membrane during its operation in fuel cells. Crosslinking of the base polymer prior to grafting has also been an attractive means of obtaining membranes with better performance.\ud
A systematic presentation is made of the grafting process into different polymers,the physical properties of the resultant membranes, and the fuel cell application of these membranes
Shear-induced transitions and instabilities in surfactant wormlike
  micelles

In this review, we report recent developments on the shear-induced
transitions and instabilities found in surfactant wormlike micelles. The survey
focuses on the non-linear shear rheology and covers a broad range of surfactant
concentrations, from the dilute to the liquid-crystalline states and including
the semi-dilute and concentrated regimes. Based on a systematic analysis of
many surfactant systems, the present approach aims to identify the essential
features of the transitions. It is suggested that these features define classes
of behaviors. The review describes three types of transitions and/or
instabilities : the shear-thickening found in the dilute regime, the
shear-banding which is linked in some systems to the isotropic-to-nematic
transition, and the flow-aligning and tumbling instabilities characteristic of
nematic structures. In these three classes of behaviors, the shear-induced
transitions are the result of a coupling between the internal structure of the
fluid and the flow, resulting in a new mesoscopic organization under shear.
This survey finally highlights the potential use of wormlike micelles as model
systems for complex fluids and for applications.Comment: 64 pages, 31 figures, 2 table
Quantitative imaging of concentrated suspensions under flow

We review recent advances in imaging the flow of concentrated suspensions,
focussing on the use of confocal microscopy to obtain time-resolved information
on the single-particle level in these systems. After motivating the need for
quantitative (confocal) imaging in suspension rheology, we briefly describe the
particles, sample environments, microscopy tools and analysis algorithms needed
to perform this kind of experiments. The second part of the review focusses on
microscopic aspects of the flow of concentrated model hard-sphere-like
suspensions, and the relation to non-linear rheological phenomena such as
yielding, shear localization, wall slip and shear-induced ordering. Both
Brownian and non-Brownian systems will be described. We show how quantitative
imaging can improve our understanding of the connection between microscopic
dynamics and bulk flow.Comment: Review on imaging hard-sphere suspensions, incl summary of
  methodology. Submitted for special volume 'High Solid Dispersions' ed. M.
  Cloitre, Vol. xx of 'Advances and Polymer Science' (Springer, Berlin, 2009);
  22 pages, 16 fig
Design of Biointerfaces for Regenerative Medicine

Understanding and controlling biological responses against artificial materials is important for the development of medical devices and therapies. Self-assembled monolayers (SAMs) of alkanethiols provide well-defined surfaces that can be manipulated by varying the terminal functional groups. Thus, SAMs have been extensively used as a platform for studying how artificial materials affect biological responses. Here, we review cell adhesion behavior in response to SAMs with various surface properties and the effects that adsorbed proteins have on subsequent cell adhesion. We also describe an application for SAMs as a substrate for culturing neural stem cells (NSCs). Substrates that induced the correct orientation of immobilized growth factors, like epidermal growth factor, improved the selection of a pure NSC population during cell expansion. In addition, we review new methodologies for using amphiphilic polymers to modify the surfaces of cells and tissues. Coating the cell surface with amphiphilic polymers that can capture and immobilize bioactive substances or cells represents a promising approach for clinical applications, particularly cellular therapies
Controlled Polymerization in Flow Microreactor Systems

<Book Title> Controlled Polymerization and Polymeric StructuresFlow microreactors are expected to make a revolutionary change in chemical synthesis in various fields of polymer synthesis. In fact, extensive studies on cationic polymerization, anionic polymerization, radical polymerization, coordination polymerization, polycondensation, and ring-opening polymerization using flow microreactor systems have opened new possibilities in polymer chemistry and the polymer industry. This article provides, in a concise form, a current overall picture of polymerization using flow microreactors
Organ-Specific Cancer Metabolism and Its Potential for Therapy

Targeting cancer metabolism has the potential to lead to major advances in tumor therapy. Numerous promising metabolic drug targets have been identified. Yet, it has emerged that there is no singular metabolism that defines the oncogenic state of the cell. Rather, the metabolism of cancer cells is a function of the requirements of a tumor. Hence, the tissue of origin, the (epi)genetic drivers, the aberrant signaling, and the microenvironment all together define these metabolic requirements. In this chapter we discuss in light of (epi)genetic, signaling, and environmental factors the diversity in cancer metabolism based on triple-negative and estrogen receptor-positive breast cancer, early- and late-stage prostate cancer, and liver cancer. These types of cancer all display distinct and partially opposing metabolic behaviors (e.g., Warburg versus reverse Warburg metabolism). Yet, for each of the cancers, their distinct metabolism supports the oncogenic phenotype. Finally, we will assess the therapeutic potential of metabolism based on the concepts of metabolic normalization and metabolic depletion.status: publishe
Visceral pain: role of the microbiome-gut-brain axis

A growing body of preclinical and clinical evidence supports a relationship between the complexity and diversity of the microorganisms that inhabit our gut (human gastrointestinal microbiome) and health status. These microbes can influence centrally regulated emotional behaviour through mechanisms including microbially derived bioactive molecules, mucosal immune and enteroendocrine cell activation, as well as vagal nerve stimulation. Changes to the microbial environment, as a consequence of illness, stress or injury can lead to a broad spectrum of local physiological and behavioural effects including a decrease in gut barrier integrity, altered gut motility, inflammatory mediator release, as well as nociceptive and distension receptor sensitization. Impacts at a central level include alterations in the hypothalamic-pituitary-adrenal axis, neuroinflammatory events and concomitant changes to neurotransmitter systems. Thus, both central and peripheral pathways associated with pain manifestation and perception are altered as a consequence of the microbiome-gut-brain axis imbalance. The dogmatic approach of antibiotic treatment in the latter century, for the treatment of many diseases and conditions, has undergone a radical change. We are 90% microbe, and pragmatism suggests that we manipulate this ecosystem for the treatment of various ailments, stress dysfunction and affective disorders, including the alleviation of visceral pain
Creating Conditions for Reflective Practice in Early Childhood Education

In our article, we describe the development of working practices in Finnish day care centers within the Helsinki metropolitan area, which has 500 day care centers. Every two years, 21 of them are selected for a study to be included in a development network. The Development Unit of Early Childhood Education (VKK-Metro), which includes the University of Helsinki and four municipalities in the metropolitan area, coordinates the development of working practices. The objective is to collaborate on the development of day care pedagogy. The objectives and operating structure of VKK-Metro and the principles of developing practices included within it are described and the operation itself is illustrated in the context of the research results. The leading idea is the development of working practices and pedagogy through a reflective and open dialogue. Research results will be utilized in the development of the day care network studied and in workshops arranged for educators in the region