Miracle-dz/UniFAR-FTUs huggingface dataset:
Theoretical determination of molecular structure and conformation. I. The role of basis set and correlation effects in calculations on hydrogen peroxide

Equilibrium structure and barriers to internal rotation of hydrogen peroxide have been accurately determined with the Hartree–Fock method and Rayleigh–Schrodinger perturbation theory using a (9s5p1d/4s1p) [4s3p1d/2s1p] contracted and (11s6p2d/6s2p) uncontracted basis set. Extensive rescaling of the contracted basis accompanied by complete geometry optimization leads to barrier values of 0.7 (trans) and 8 (cis) kcal/mole. Results obtained with the uncontracted basis indicate an improvement of the barriers to 1.1 and 7.4 kcal/mole comparable to the refined experimental values of Ewig and Harris. Inclusion of correlation does not change the barriers significantly. The latter, however, is necessary to obtain correct equilibrium parameters. The computed bond lengths [R (OO) =1.451 A, R (OH) =0.967 A] and angles [α (OOH) =99.3° and ϑ (HOOH) =119.3°] are in good agreement with experiment while near HF values lead to a false structure [R (OO) =1.390 A, R (OH) =0.943 A, α (OOH) =102.9°, ϑ (HOOH) =111.2°]. The imp.
The carbon content of trade: Under border tariff adjustments and a global carbon regime

In this paper we use a multi-regional, multi-sectoral CGE model of the world economy to assess the leakage effects and the changes of the carbon content of trade under different climate policy scenarios, including unilateral policies plus/minus border tariff adjustment (BTA) as well as stylized international policy scenarios. The paper combines input output techniques to assess the carbon content of trade over the whole production with CGE analysis to explore the impact of the different climate policies scenarios. The main results include that BTA does reduce the negative competitiveness effects of unilateral climate policy, but has only a modest effect on carbon leakage and hardly affects global carbon emissions. At the same time it is not a sufficient thread for many countries to rather join an international climate regime based on the contraction and convergence allocation of permits.
The gap between potential entrepreneurship and actual entrepreneurship: an inter-continental comparative analysis

The aim of this paper is to analyze the difference between the rates of potential entrepreneurship and actual entrepreneurship in European and American context, trying to identify some of the explanatory factors. For this purpose an institutional approach is used, which includes the role of various formal and informal factors related with the potential and emerging entrepreneurial activity. From an empirical point of view, the paper takes into account twenty countries from the European and American continent, covering the last decade. The results show, in general, the influence of the institutional framework on the gap between the nascent entrepreneurship and potential entrepreneurship, through formal and informal factors. We use data from the Global Entrepreneurship Monitor (GEM), which measures the entrepreneurial intention and nascent entrepreneurial activity, the World Bank and the Index of Economic Freedom (The Heritage Foundation).
Adaptation strategies for a sustainable forest management under climate change – Development of a Decision Support System Forest and Climate Change ( DSS-WuK )

the emerging global environmental changes will expose our forest ecosystems and woodlands to environmental factors, which differ in their combination and dynamics fundamentally from those of the past. this complicates operational decision-making, since it is hard to infer future risks from previous experiences. therefore, the project „Adaptation Strategies for Sustainable Forest Management under Changing Climatic Conditions – Development of a Decision Support System DSS-WuK“ develops models and methods reflecting the expected site changes to estimate the impact of stress factors such as wind, drought and pests on a regional scale. the spatial resolution of the available input parameters covering climate and site productivity and their uncertainties permit predominantly conclusions on a strategic level. In addition to the assessment of abiotic and biotic risks the project tries to estimate the changes in forest growth with the help of a climate and site-sensitive growth model. Risk factors and changes of forest growth form the basis for an economic evaluation and derivation of silvicultural adaptation strategies.
Vacancy-suppressed lattice conductivity of high-ZT In4Se3-x

Anomalous, vacancy-induced anisotropic thermal conductivity is one of the important properties in the recently discovered high-ZT In4Se3−x compound. In this work, the lattice thermal conductivity of In4Se3−x is investigated using equilibrium molecular dynamics simulation, the point-defect model, and ab initiocalculations. The charge density distribution shows highly anisotropic structure with strong bonding along In-Se-In chain direction. Se vacancy strongly suppresses the phonon propagation along the chain direction, with little change in other directions. We show that suppressed long-range acoustic phonon transport caused by the vacancy results in anisotropic change of lattice conductivity. We suggest controlling of vacancy in intrinsic low-dimensional compounds is critical in achieving optimal lattice thermal conductivity and other thermoelectric properties.
Legal , and Societal Challenges to Automated Attack Traceback

In physical-world crime,the hypothesis that the criminal always leaves something at the crime scene—and takes something of the crime scene away with him—is the basis for modern forensics. Careful forensics can uniquely tie fingerprints,DNA,hair,and even such minutia as fibers and pollen to an individual and a place.Voiceprints can identify anonymous callers; and paper, handwriting, or typewriter characteristics tie an anonymous letter to its writer. In contrast, network attacks leave no trace evidence; hackers carry out these attacks using electronic packets that have no identifying characteristics except those voluntarily supplied by the sender. Those investigating attacks carry out attack traceback almost entirely through a manual process of human interactions and a perusal of records, logs, and other sources. Systems to do much of the legwork of attack traceback or provide law enforcement with evidence of an attack’s origin are not available today. BASIC PROBLEM Ideally, a traceback system would identify the human responsible for the attack. In this discussion, however, we limit traceback to determining the computer host that is the source of an attack. Once a traceback system identifies an attacker host, investigators can apply traditional methods of crime investigation or intelligence gathering to assign responsibility to an individual. To analyze the traceback problem, we must understand how attackers hide their identity. Most often, they compromise the two components of identity on the Internet.
Introducing Speedy Pay: A New Mobile Payment Scheme

—We propose a novel scheme that can satisfy all types of payments through mobile phones, fulfill the needs of all stakeholders and still keep a robust relationship between efficiency and security. The proposed scheme is built to achieve high level of security and reliable infrastructure. This will eliminate new expenses, minimize the overheads on all stakeholders and can result in time savings of around 90% in implementation and market. Our proposed system is a new communication network that directly connects banks to their customers through mobile phones. All bank services become readily available anytime and anywhere. Our system enables individuals, point of sale, service provider or any other entity to access their own bank accounts. It relieves users from the need to carry cash or credit cards; they can therefore pay bills, transfer money, receive payments, or make reservations by using their mobile phone in real time.
Photophysics and spectroscopy of metal particles

Abstract This paper describes our recent work using ultrafast laser spectroscopy to examine the fundamental properties of metal particles. Two studies are presented. First, the characteristic time scale for electron-phonon coupling in Au particles with sizes between 2 and 120 nm has been examined by bleach recovery measurements. These experiments show that the coupling between the electrons and phonons is independent of particle size, to within the signal-to-noise of our experiments. We have also used transient absorption spectroscopy to examine the low-frequency "breathing" modes of the Au particles. These modes are impulsively excited by the rapid lattice heating that accompanies electron-phonon coupling. The breathing motion contributes to the transient absorption signal because the position of the plasmon band depends on the free electron density and, thus, the particle volume. The measured frequencies are inversely proportional to the radius, and almost exactly match the predictions of classical mechanics calculations for Au.
1 Microbial electrochemical technologies for 2 wastewater treatment : principles and evolution from 3 microbial fuel cells to bioelectrochemical-based 4 constructed wetlands 5

Microbial electrochemical technologies (MET) rely on the presence of the metabolic 18 activity of electroactive bacteria for the use of solid-state electrodes for oxidizing different kind of 19 compound, that could lead to the synthesis of chemicals, bioremediation of polluted matrices, the 20 treatment of contaminants of interest, as well as the recovery of energy. Keeping in mind those 21 possibilities, since the beginning of the present century, there has been a growing interest in the use 22 of electrochemical technologies for wastewater treatment, and if possible with simultaneous power 23 generation. In the last years, there has been a growing interest to explore the possibility of merging 24 MET with constructed wetlands, to offer a new option of intensified wetland system that could 25 keep a high performance with a lower footprint. Based on that interest, this paper explains the 26 general principles of MET, and the different known extracellular electron transfer mechanisms 27 ruling the interaction between electroactive bacteria and potential solid-state electron acceptors. 28 Also, the adoption of those principles for the development of MET set-ups for simultaneous 29 wastewater treatment and power generation, and the challenges that the technology face. 30 Ultimately, the most recent developments in set-ups that merges MET with constructed wetlands 31 are presented and discussed. 32
COKPUTATION OF CANONICAL CORREZATION AND BEST PREDICTABLE ASPECT OF FUTURE FOR TIHE SERIES

The canonical correlation between the (infinite) past and future of a stationary time series is shown to be the limit of the canonical correlation between the (infinite) past and (finite) future, and computation of the latter is reduced to a (generalized) eigenvalue problem involving (finite) matrices. This provides a convenient and, essentially, finitedimensional algorithm for computing canonical correlations and components of a time series. An upper bound is conjectured for the largest canonical correlation. (NASA-CR-184t55) COBFUTATICL OF CALIJOLSZCAL N89-14810 C C B B E L A T I O N ANC EEST PBEDICTAELk A5PECT UP P C T U X E FOR T I R E SEBXBS ( C a l i f o r n i a U o i v ) I & P CSCL 128 Unclas 63/65 0185084 'Research supported by the NSF grant DMS-8601858. 20n leave from Northern Illinois Universit9.3Research supported in part by the NASA Grant NAG-1-768. https://ntrs.nasa. gov/search.jsp? R=19890005439 2019-11-29T22:55:23+00:00Z
Patient knowledge, perceptions, and acceptance of generic medicines: a comprehensive review of the current literature

Background: Generic medicines have the same quality, safety, and efficacy as their counterpart original brand medicines. Generic medicines provide the same therapeutic outcomes but at a much cheaper cost, so are promoted in many countries to contain pharmaceutical expenditure and sustain the health care system. Thus, the perspective of patients and medicine consumers as end users of these medicines is an important factor to enhance the use and utilization of generic medicines. The objective of
Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis

The conformationally congested species 1-(adamantane-1-carbonyl)-3-(2,4,6-trimethylphenyl)thiourea has been prepared and fully characterized by elemental analyses, FTIR, 1H NMR, 13C NMR and mass spectrometry. Its crystal structure was determined by single-crystal X-ray diffraction. The dihedral angle between the plane of the 2,4,6-trimethylphenyl group and the plane of the thiourea fragment was optimized by theoretical calculations applying the B3LYP/6-311++G(d,p) level for the purpose of investigating the conformational effects on the stabilization of the crystal packing. A detailed analysis of the intermolecular interactions in a series of six closely related phenylthiourea species bearing the 1-(adamantane-1-carbonyl) group has been performed based on the Hirshfeld surfaces and their associated two-dimensional fingerprint plots. The relative contributions of the main intermolecular contacts as well as the enrichment ratios derived from the Hirshfeld surface analysis establish the 1-acyl thiourea synthon to be a widespread contributor.
Phenyramidol in acute conditions of lumbago, integumental pain and musculo-skeletal pain: an open label, noncomparative, multi-center study

Objective: To assess the safety and efficacy of phenyramidol hydrochloride tablets in acute conditions of lumbago, integumental pain and musculo-skeletal pain. Methods: This open label, noncomparative, phase IV study recruited adult patients with acute lumbago, integumental pain and musculoskeletal pain who gave written informed consent. Those with elevated liver enzymes, or on analgesics, muscle relaxants, tranquilizers, anti-coagulants, or anti-epileptics were excluded as were pregnant/lactating women. 1 to 2 tablets of 400 mg phenyramidol were given orally 2 to 3 times daily for 3 to 7 days. Safety measures included complete blood count (CBC); liver and renal function tests; electrocardiogram (ECG); global assessments and adverse events. Efficacy measures included change in numerical pain rating scale (NPRS) score and global assessments. Results: 100 patients completed the study. There were no serious adverse events (SAEs) or deaths. The mean (SEM) reduction in the total white blood cell count [0.27 (0.13) thou/µL, P , 0.05] and the mean (SEM) increase in the serum glutamic pyruvic transaminase (SGPT) level [8.78 (3.40) U/L, P , 0.05] were not clinically significant at the end of the treatment period. Investigators’ assessment of safety was: 80% – excellent, 13% – good, 7% – fair. Tolerability grading by patients was: 53% – excellent, 34% – good, 12% – fair; 1% – poor. Out of the total 12 adverse events (AEs) recorded in 11% patients, 7 were clinical, while 5 were laboratory-related pertaining to increased liver enzymes (5%). The average NPRS score showed an improvement of 68% (P , 0.0001). Investigators assessed 89% patients to have clinically meaningful improvement, patients’ assessment of efficacy was: excellent – 43%; good – 38%; fair – 15%; poor – 4%. Conclusion: Phenyramidol is effective and well-tolerated in acute lumbago, musculoskeletal pain and integumental pain when given for up to 7 days. However it should be used with caution in patients with liver disease and with drugs known to cause liver damage.
Understanding research dynamics Conference or Workshop Item

Rexplore leverages novel solutions in data mining, semantic technologies and visual analytics, and provides an innovative environment for exploring and making sense of scholarly data. Rexplore allows users: 1) to detect and make sense of important trends in research; 2) to identify a variety of interesting relations between researchers, beyond the standard co-authorship relations provided by most other systems; 3) to perform fine-grained expert search with respect to detailed multi-dimensional parameters; 4) to detect and characterize the dynamics of interesting communities of researchers, identified on the basis of shared research interests and scientific trajectories; 5) to analyse research performance at different levels of abstraction, including individual researchers, organizations, countries, and research communities.
Multi-temporal active-fire based burn scar detection algorithm

A multi-temporal burn scar detection algorithm designed for global application is described and demonstrated using 24-daily AVHRR images of an area of savanna burning near the Okavango Delta, Southern Africa. Thealgorithm is computationally simple, does not use fixed thresholds except to detect saturated AVHRR pixels, and incorporates a recent active-fire detection algorithm. The algorithm provides the basis for operational burn scar monitoring using the AVHRR and MODIS.
Novel dielectric-modulated field-effect transistor for label-free DNA detection

This work was partially supported by the National Research and Development Program (NRDP, 2005- 01274) for the development of biomedical function monitoring biosensors, sponsored by the Korea Ministry of Science and Technology (MOST), and the NRL program of KOSEF, grant funded by MOST (No. R0A-2007-000-20028-0).
Mobile Payment Procedures: Scope and Characteristics

The existence of standardized and widely-accepted mobile payment procedures is crucial for successful business-to-customer mobile commerce. * Customers' acceptance of mobile payment (MP) procedures mainly depends on the issues of cost, security, and convenience. In particular, it is important that a procedure can be used over a variety of payment scenarios such as mobile commerce, electronic commerce, stationary merchant, and customer-to-customer. Current payment procedures can be categorized by using strategic, participation and operational criteria, based on the morphological method. The scheme we propose allows us to unambiguously identify and characterize any given mobile payment procedure. The proposed scheme allows three basic types of applications: merchants and customers can analyze and represent their preferences for MP procedures in a structured way, (prospective) mobile payment service providers may analyze their market expectations and develop MP procedures according to these, and different market participants may use it as a basis for standardization.
Effects of Stromal Cell Derived Factor on Pten

Since its discovery in 1997 by three independent groups, PTEN has become one of the most studied tumour suppressor genes. PTEN gene encodes a 403 amino acid sequence protein which has a vital role as a negative regulator for the highly oncogenic prosurvival PI3K/AKT signalling pathway. However, PTEN is one of the most frequently mutated tumour suppressor genes in human cancer. Expression and subcellular localization of PTEN can be affected by certain chemokines. This project has been carried out to study and investigate the effects of CXCL12 chemokine on the expression and subcellular localization of tumour suppressor PTEN in cancer cells. Methods: Two cell lines with different PTEN protein profiles; human endometrial carcinoma HEC 1B, and human neuroblastoma SH SY5Y were stimulated with 20, 50ng/ml of CXCL12. Immunocytochemistry and Western blotting have been performed in triplicate to determine the expression and subcellular localization of PTEN before and after the CXCL12 stimulation.
Internet of Things (IoT) : Challenges and Future Directions

The growth potential for the embedded industry is enormous. And the path forward is becoming clearer every day. It's time that we start building IOT systems, and provide value to our customers. (1). The IoT is expected to connect 28 billion ―things‖ to the internet by 2020, ranging from wearable devices such as smart watches to automobiles, appliances, and industrial equipment (3). In this paper , we will take a look at different IOT solutions developed so far, their functionalities and technology used and thus conclude the various challenges to be focused on to give way to better solutions that will help the community.
Inferring controls on the epidemiology of beech bark disease from spatial patterning of disease organisms

1 Spatial pattern in the distribution and abundance of organisms is an emergent property of collective rates of reproduction, survival and movement of individuals in a heterogeneous environment. 2 The form, intensity and scale of spatial patterning can be used to test hypotheses regarding the relative importance of candidate processes to population dynamics. 3 Using 84 plots across eastern North America, we studied populations of two associated plant parasites, the invasive felted beech scale Cryptococcus fagisuga Lind. and the native Neonectria fungi, which together cause beech bark disease (BBD). 4 We evaluated spatial patterns at the scales of trees within stands, stands within the forest and forests within the landscape to examine four hypothetically important factors in the ecology of the disease: (i) local contagion within stands; (ii) regional contagion, or among patch infection–reinfection dynamics; (iii) variation in host susceptibility linked to genetic and/or environmental heterogeneity; and (iv) climate effects on population growth of BBD organisms. 5 Analyses revealed an unexpected lack of spatial aggregation in BBD populations among trees, stands and forests. This implies that propagule pressure is generally sufficiently high throughout the infested region of North America such that neither trees nor stands are spared from the disease by dispersal limitations of the disease agents. Furthermore, variation in tree and stand level susceptibility has minimal impact on BBD dynamics and climate is not a conspicuous driver of abundance within the core range of BBD.
Numerical Prediction Methods (Reynolds-Averaged Navier-Stokes Simulations of Transonic Separated Flows)

During the past five years, numerous pioneering archival publications have appeared that have presented computer solutions of the mass-weighted, time-averaged Navier-Stokes equations for transonic problems pertinent to the aircraft industry. These solutions have been pathfinders of developments that could evolve into a major new technological capability, namely the computational Navier-Stokes technology, for the aircraft industry. So far these simulations have demonstrated that computational techniques, and computer capabilities have advanced to the point where it is possible to solve forms of the Navier-Stokes equations for transonic research problems. At present there are two major shortcomings of the technology: limited computer speed and memory, and difficulties in turbulence modelling and in computation of complex three-dimensional geometries. These limitations and difficulties are the pacing items of the continuing developments, although the one item that will most likely turn out to be the most crucial to the progress of this technology is turbulence modelling. The objective of this presentation is to discuss the state of the art of this technology and suggest possible future areas of research. We now discuss some of the flow conditions for which the Navier-Stokes equations appear to be required. On an airfoil there are four different types of interaction of a shock wave with a boundary layer: (1) shock-boundary-layer interaction with no separation, (2) shock-induced turbulent separation with immediate reattachment (we refer to this as a shock-induced separation bubble), (3) shock-induced turbulent separation without reattachment, and (4) shock-induced separation bubble with trailing edge separation.