Wrocław University of Science and Technology

There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to users of a particular package despite being generally applicable to the results of calculations by any package. Here we present cclib, a platform for the development of package-independent computational chemistry algorithms. Files from several versions of multiple electronic structure packages are automatically detected, parsed, and the extracted information converted to a standard internal representation. A number of population analysis algorithms have been implemented as a proof of principle. In addition, cclib is currently used as an input filter for two GUI applications that analyze output files: PyMOlyze and GaussSum.

Despite more than two decades of continuous development learning from imbalanced data is still a focus of intense research. Starting as a problem of skewed distributions of binary tasks, this topic evolved way beyond this conception. With the expansion of machine learning and data mining, combined with the arrival of big data era, we have gained a deeper insight into the nature of imbalanced learning, while at the same time facing new emerging challenges. Data-level and algorithm-level methods are constantly being improved and hybrid approaches gain increasing popularity. Recent trends focus on analyzing not only the disproportion between classes, but also other difficulties embedded in the nature of data. New real-life problems motivate researchers to focus on computationally efficient, adaptive and real-time methods. This paper aims at discussing open issues and challenges that need to be addressed to further develop the field of imbalanced learning. Seven vital areas of research in this topic are identified, covering the full spectrum of learning from imbalanced data: classification, regression, clustering, data streams, big data analytics and applications, e.g., in social media and computer vision. This paper provides a discussion and suggestions concerning lines of future research for each of them.

Porous carbon electrodes have significant potential for energy-efficient water desalination using a promising technology called Capacitive Deionization (CDI). In CDI, salt ions are removed from brackish water upon applying an electrical voltage difference between two porous electrodes, in which the ions will be temporarily immobilized. These electrodes are made of porous carbons optimized for salt storage capacity and ion and electron transport. We review the science and technology of CDI and describe the range of possible electrode materials and the various approaches to the testing of materials and devices. We summarize the range of options for CDI-designs and possible operational modes, and describe the various theoretical–conceptual approaches to understand the phenomenon of CDI.

METIS is the EU flagship 5G project with the objective of laying the foundation for 5G systems and building consensus prior to standardization. The METIS overall approach toward 5G builds on the evolution of existing technologies complemented by new radio concepts that are designed to meet the new and challenging requirements of use cases today's radio access networks cannot support. The integration of these new radio concepts, such as massive MIMO, ultra dense networks, moving networks, and device-to-device, ultra reliable, and massive machine communications, will allow 5G to support the expected increase in mobile data volume while broadening the range of application domains that mobile communications can support beyond 2020. In this article, we describe the scenarios identified for the purpose of driving the 5G research direction. Furthermore, we give initial directions for the technology components (e.g., link level components, multinode/multiantenna, multi-RAT, and multi-layer networks and spectrum handling) that will allow the fulfillment of the requirements of the identified 5G scenarios.

Abstract Aminophosphonates are analogues of amino acids in which a carboxylic moiety is replaced by phosphonic acid or related groups. Acting as antagonists of amino acids, they inhibit enzymes involved in amino acid metabolism and thus affect the physiological activity of the cell. These effects may be exerted as antibacterial, plant growth regulatory or neuromodulatory. Chosen representative examples of biologically active aminophosphonates are presented in some detail.

A fast and easily implementable approximation algorithm for the problem of finding a minimum makespan in a job shop is presented. The algorithm is based on a taboo search technique with a specific neighborhood definition which employs a critical path and blocks of operations notions. Computational experiments (up to 2,000 operations) show that the algorithm not only finds shorter makespans than the best approximation approaches but also runs in shorter time. It solves the well-known 10 × 10 hard benchmark problem within 30 seconds on a personal computer.

In response to the 2013 Update of the European Strategy for Particle Physics, the Future Circular Collider (FCC) study was launched, as an international collaboration hosted by CERN. This study covers a highest-luminosity high-energy lepton collider (FCC-ee) and an energy-frontier hadron collider (FCC-hh), which could, successively, be installed in the same 100 km tunnel. The scientific capabilities of the integrated FCC programme would serve the worldwide community throughout the 21st century. The FCC study also investigates an LHC energy upgrade, using FCC-hh technology. This document constitutes the second volume of the FCC Conceptual Design Report, devoted to the electron-positron collider FCC-ee. After summarizing the physics discovery opportunities, it presents the accelerator design, performance reach, a staged operation scenario, the underlying technologies, civil engineering, technical infrastructure, and an implementation plan. FCC-ee can be built with today's technology. Most of the FCC-ee infrastructure could be reused for FCC-hh. Combining concepts from past and present lepton colliders and adding a few novel elements, the FCC-ee design promises outstandingly high luminosity. This will make the FCC-ee a unique precision instrument to study the heaviest known particles (Z, W and H bosons and the top quark), offering great direct and indirect sensitivity to new physics.

This paper proposes an overarching review of national municipal waste management systems and waste-to-energy as an important part of it in the context of circular economy in the selected countries in Europe. The growth of population and rising standards of living means that the consumption of goods and energy is increasing. On the one hand, consumption leads to an increase in the generation of waste. On the other hand, the correlation between increased wealth and increased energy consumption is very strong as well. Given that the average heating value of municipal solid waste (MSW) is approximately 10 MJ/kg, it seems logical to use waste as a source of energy. Traditionally, waste-to-energy (WtE) has been associated with incineration. Yet, the term is much broader, embracing various waste treatment processes generating energy (for instance, in the form of electricity and/or heat or producing a waste-derived fuel). Turning waste into energy can be one key to a circular economy enabling the value of products, materials, and resources to be maintained on the market for as long as possible, minimising waste and resource use. As the circular economy is at the top of the EU agenda, all Member States of the EU (including the EEA countries) should move away from the old-fashioned disposal of waste to a more intelligent waste treatment encompassing the circular economy approach in their waste policies. Therefore, the article examines how these EU policies are implemented in practice. Given that WtE traditionally is attached to the MSW management and organisation, the focus of this article is twofold. Firstly, it aims to identify the different practices of municipal waste management employed in selected countries and their approaches in embracing the circular economy and, secondly, the extent to which WtE technologies play any role in this context. The following countries, Estonia, Greece, Italy, Latvia, Lithuania, Norway, Poland, Slovenia, Spain, and the UK were chosen to depict a broad European context.

Abstract The sections in this article are Introduction General Definitions and Terminology Methodology Methods for the Determination of Adsorption Isotherms Operational Definitions of Adsorption Experimental Procedures Outgassing the Adsorbent Determination of the Adsorption Isotherm Evaluation of Adsorption Data Presentation of Primary Data Classification of Adsorption Isotherms Adsorption Hysteresis Determination of Surface Area Application of the BET Method Empirical Procedures for Isotherm Analysis Assessment of Mesoporosity Properties of Porous Materials Application of the K elvin Equation Computation of Mesopore Size Distribution Assessment of Microporosity Terminology Concept of Surface Area Assessment of Micropore Volume General Conclusions and Recommendations

Abstract The main focus of this paper is on the family of evolutionary algorithms and their real-life applications. We present the following algorithms: genetic algorithms, genetic programming, differential evolution, evolution strategies, and evolutionary programming. Each technique is presented in the pseudo-code form, which can be used for its easy implementation in any programming language. We present the main properties of each algorithm described in this paper. We also show many state-of-the-art practical applications and modifications of the early evolutionary methods. The open research issues are indicated for the family of evolutionary algorithms.

OpenAI has released the Chat Generative Pre-trained Transformer (ChatGPT) and revolutionized the approach in artificial intelligence to human-model interaction. The first contact with the chatbot reveals its ability to provide detailed and precise answers in various areas. Several publications on ChatGPT evaluation test its effectiveness on well-known natural language processing (NLP) tasks. However, the existing studies are mostly non-automated and tested on a very limited scale. In this work, we examined ChatGPT’s capabilities on 25 diverse analytical NLP tasks, most of them subjective even to humans, such as sentiment analysis, emotion recognition, offensiveness, and stance detection. In contrast, the other tasks require more objective reasoning like word sense disambiguation, linguistic acceptability, and question answering. We also evaluated GPT-4 model on five selected subsets of NLP tasks. We automated ChatGPT and GPT-4 prompting process and analyzed more than 49k responses. Our comparison of its results with available State-of-the-Art (SOTA) solutions showed that the average loss in quality of the ChatGPT model was about 25% for zero-shot and few-shot evaluation. For GPT-4 model, a loss for semantic tasks is significantly lower than for ChatGPT. We showed that the more difficult the task (lower SOTA performance), the higher the ChatGPT loss. It especially refers to pragmatic NLP problems like emotion recognition. We also tested the ability to personalize ChatGPT responses for selected subjective tasks via Random Contextual Few-Shot Personalization, and we obtained significantly better user-based predictions. Additional qualitative analysis revealed a ChatGPT bias, most likely due to the rules imposed on human trainers by OpenAI. Our results provide the basis for a fundamental discussion of whether the high quality of recent predictive NLP models can indicate a tool’s usefulness to society and how the learning and validation procedures for such systems should be established.

Abstract: We review the physics opportunities of the Future Circular Collider, covering its e+e-, pp, ep and heavy ion programmes. We describe the measurement capabilities of each FCC component, addressing the study of electroweak, Higgs and strong interactions, the top quark and flavour, as well as phenomena beyond the Standard Model. We highlight the synergy and complementarity of the different colliders, which will contribute to a uniquely coherent and ambitious research programme, providing an unmatchable combination of precision and sensitivity to new physics.

The building block modular approach that lies behind coordination polymers (CPs) and metal-organic frameworks (MOFs) results not only in a plethora of materials that can be obtained but also in a vast array of material properties that could be aimed at. Optical properties appear to be particularly predetermined by the character of individual structural units and by the intricate interplay between them. Indeed, the "design principles" shaping the optical properties of these materials seem to be well explored for luminescence and second-harmonic generation (SHG) phenomena; these have been covered in numerous previous reviews. Herein, we shine light on CPs and MOFs as optical media for state-of-the-art photonic phenomena such as multi-photon absorption, triplet-triplet annihilation (TTA) and stimulated emission. In the first part of this review we focus on the nonlinear optical (NLO) properties of CPs and MOFs, with a closer look at the two-photon absorption property. We discuss the scope of applicability of most commonly used measurement techniques (Z-scan and two-photon excited fluorescence (TPEF)) that can be applied for proper determination of the NLO properties of these materials; in particular, we suggest recommendations for their use, along with a discussion of the best reporting practices of NLO parameters. We also outline design principles, employing both intramolecular and intermolecular strategies, that are necessary for maximizing the NLO response. A review of recent literature on two-, three- and multi-photon absorption in CPs and MOFs is further supplemented with application-oriented processes such as two-photon 3D patterning and data storage. Additionally, we provide an overview of the latest achievements in the field of frequency doubling (SHG) and tripling (third-harmonic generation, THG) in these materials. Apart from nonlinear processes, in the next sections we also target the photonic properties of MOFs that benefit from their porosity, and resulting from this their ability to serve as containers for optically-active molecules. Thus, we survey dye@MOF composites as novel media in which efficient upconversion via triplet energy migration (TEM) occurs as well as materials for stimulated emission and multi-photon pumped lasing. Prospects for producing lasing as an intrinsic property of MOFs has also been discussed. Overall, further development of the optical processes highlighted herein should allow for realization of various photonic, data storage, biomedical and optoelectronic applications.

ADVERTISEMENT RETURN TO ISSUEPerspectiveNEXTRemarkable Potential of the α-Aminophosphonate/Phosphinate Structural Motif in Medicinal ChemistryArtur Mucha, Paweł Kafarski, and Łukasz Berlicki*View Author Information Department of Bioorganic Chemistry, Faculty of Chemistry, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, PolandPhone: +48-71-320-4080. Fax: +48-71-320-2427. E-mail: [email protected]Cite this: J. Med. Chem. 2011, 54, 17, 5955–5980Publication Date (Web):July 22, 2011Publication History Received11 May 2011Published online5 August 2011Published inissue 8 September 2011https://pubs.acs.org/doi/10.1021/jm200587fhttps://doi.org/10.1021/jm200587freview-articleACS PublicationsCopyright © 2011 American Chemical SocietyRequest reuse permissionsArticle Views7862Altmetric-Citations518LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose SUBJECTS:Chemical structure,Inhibitors,Monomers,Organophosphorus compounds,Peptides and proteins Get e-Alerts

Abstract: In response to the 2013 Update of the European Strategy for Particle Physics (EPPSU), the Future Circular Collider (FCC) study was launched as a world-wide international collaboration hosted by CERN. The FCC study covered an energy-frontier hadron collider (FCC-hh), a highest-luminosity high-energy lepton collider (FCC-ee), the corresponding 100 km tunnel infrastructure, as well as the physics opportunities of these two colliders, and a high-energy LHC, based on FCC-hh technology. This document constitutes the third volume of the FCC Conceptual Design Report, devoted to the hadron collider FCC-hh. It summarizes the FCC-hh physics discovery opportunities, presents the FCC-hh accelerator design, performance reach, and staged operation plan, discusses the underlying technologies, the civil engineering and technical infrastructure, and also sketches a possible implementation. Combining ingredients from the Large Hadron Collider (LHC), the high-luminosity LHC upgrade and adding novel technologies and approaches, the FCC-hh design aims at significantly extending the energy frontier to 100 TeV. Its unprecedented centre of-mass collision energy will make the FCC-hh a unique instrument to explore physics beyond the Standard Model, offering great direct sensitivity to new physics and discoveries.

The Kalman filter (KF) has received a huge interest from the industrial electronics community and has played a key role in many engineering fields since the 1970s, ranging, without being exhaustive, trajectory estimation, state and parameter estimation for control or diagnosis, data merging, signal processing, and so on. This paper provides a brief overview of the industrial applications and implementation issues of the KF in six topics of the industrial electronics community, highlighting some relevant reference papers and giving future research trends.

Forecasting has been an essential part of the power and energy industry. Researchers and practitioners have contributed thousands of papers on forecasting electricity demand and prices, and renewable generation (e.g., wind and solar power). This article offers a brief review of influential energy forecasting papers; summarizes research trends; discusses importance of reproducible research and points out six valuable open data sources; makes recommendations about publishing high-quality research papers; and offers an outlook into the future of energy forecasting.

The latest tremendously rapid expansion of the energy and industrial sector has led to a sharp increase in stationary sources of CO2. Consequently, a lot of concerns have been raised about the prevention of global warming and the achievement of climate mitigation strategies by 2050 with a low-carbon and sustainable future. In view of this, the current state of various aspects of carbon capture, utilization, and storage (CCUS) technologies in general technical assessment were concisely reviewed and discussed. We concentrated on precisely identifying the technology readiness level (TRL), which is beneficial to specifically defining the maturity for each key element of the CCUS system with a commercialization direction paths. In addition, we especially presented and emphasized the importance of CO2 capture types from flue gases and CO2 separation methods. Then, we determined valuable data from the largest R&D projects at various scales. This paper provides a critical review of the literature related to challenges of the CCUS system that must be overcome to raise many low TRL technologies and facilitate their implementation on a commercial scale. Finally, our work aims to guide the further scaling up and establishment of worldwide CO2 emission reduction projects.

Desalination by capacitive deionization (CDI) is an emerging technology for the energy- and cost-efficient removal of ions from water by electrosorption in charged porous carbon electrodes. A variety of carbon materials, including activated carbons, templated carbons, carbon aerogels, and carbon nanotubes, have been studied as electrode materials for CDI. Using carbide-derived carbons (CDCs) with precisely tailored pore size distributions (PSD) of micro- and mesopores, we studied experimentally and theoretically the effect of pore architecture on salt electrosorption capacity and salt removal rate. Of the reported CDC-materials, ordered mesoporous silicon carbide-derived carbon (OM SiC-CDC), with a bimodal distribution of pore sizes at 1 and 4 nm, shows the highest salt electrosorption capacity per unit mass, namely 15.0 mg of NaCl per 1 g of porous carbon in both electrodes at a cell voltage of 1.2 V (12.8 mg per 1 g of total electrode mass). We present a method to quantify the influence of each pore size increment on desalination performance in CDI by correlating the PSD with desalination performance. We obtain a high correlation when assuming the ion adsorption capacity to increase sharply for pore sizes below one nanometer, in line with previous observations for CDI and for electrical double layer capacitors, but in contrast to the commonly held view about CDI that mesopores are required to avoid electrical double layer overlap. To quantify the dynamics of CDI, we develop a two-dimensional porous electrode modified Donnan model. For two of the tested materials, both containing a fair degree of mesopores (while the total electrode porosity is ∼95 vol%), the model describes data for the accumulation rate of charge (current) and salt accumulation very well, and also accurately reproduces the effect of an increase in electrode thickness. However, for TiC-CDC with hardly any mesopores, and with a lower total porosity, the current is underestimated. Calculation results show that a material with higher electrode porosity is not necessarily responding faster, as more porosity also implies longer transport pathways across the electrode. Our work highlights that a direct prediction of CDI performance both for equilibrium and dynamics can be achieved based on the PSD and knowledge of the geometrical structure of the electrodes.

Algal extracts are gaining increasing interest due to their unique composition and possibilities of wide industrial applications. Various extraction techniques are used for conversion of algal biomass into extracts. Recently, attention of scientists has been paid to novel methods, such as enzyme‐assisted extraction, microwave‐assisted extraction, pressurized liquid extraction, supercritical fluid extraction, and ultrasound‐assisted extraction, which enable the extraction of biologically active compounds without their degradation. In this review, the properties of biologically active compounds extracted from the biomass of algae reported in the literature are presented in a structured way. Algal extracts contain compounds such as carbohydrates, proteins, minerals, oil, fats, polyunsaturated fatty acids as well as bioactive compounds such as antioxidants (polyphenols, tocopherols [vitamin E], vitamin C, mycosporine‐like amino acids), and pigments, such as carotenoids (carotene xanthophyll), chlorophylls, and phycobilins (phycocyanin, phycoerythrin), which possess antibacterial, antiviral, antifungal, antioxidative, anti‐inflammatory, and antitumor properties. Finally, we assemble a list of applications of algal extracts in different developing branches of agriculture (biostimulants, bioregulators, feed additives) and in pharmaceutical industry.