Search results for: ELECTRONIC TRANSITION DIPOLE MOMENT FUNCTIONS AND FRANK-CONDON FACTORS
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Changes in gene methylation patterns in neonatal murine hearts: Implications for the regenerative potential
PublicationBackground The neonatal murine heart is able to regenerate after severe injury; this capacity however, quickly diminishes and it is lost within the first week of life. DNA methylation is an epigenetic mechanism which plays a crucial role in development and gene expression regulation. Under investigation here are the changes in DNA methylation and gene expression patterns which accompany the loss of regenerative potential. Results The...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Arsalan Muhammad Soomar Doctoral Student
PeopleHi, I'm Arsalan Muhammad Soomar, an Electrical Engineer. I received my Master's and Bachelor's Degree in the field of Electrical Engineering from Mehran University of Engineering and Technology, Jamshoro, Sindh, Pakistan. Currently enrolled as a Doctoral student at the Gdansk University of Technology, Gdansk, Poland. Also worked in Yellowlite. INC, Ohio as a Solar Design Engineer. HEADLINE Currently Enrolled as a Doctoral...
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Daily diet containing canned products significantly increases serum concentrations of endocrine disruptor bisphenol A in young women
PublicationNowadays, exposure to environmental factors is considered to be one of the possible causes of several lifestyle diseases, such as obesity, type 2 diabetes, cardiovascular disease, and cancer. Particularly noteworthy are endocrine‑disrupting chemicals (EDCs), which affect the metabolism of hormones and interact with their receptors, thus exerting adverse health effects. One of the most ubiquitous EDC in daily life is bisphenol A...
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Recent Advances in Polymer Nanocomposites: Unveiling the Frontier of Shape Memory and Self-Healing Properties—A Comprehensive Review
PublicationShape memory and self-healing polymer nanocomposites have attracted considerable attention due to their modifiable properties and promising applications. The incorporation of nanomaterials (polypyrrole, carboxyl methyl cellulose, carbon nanotubes, titania nanotubes, graphene, graphene oxide, mesoporous silica) into these polymers has significantly enhanced their performance, opening up new avenues for diverse applications. The...
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Molecular Recognition in Complexes of TRF Proteins with Telomeric DNA
PublicationTelomeres are specialized nucleoprotein assemblies that protect the ends of linear chromosomes. In humans and many other species, telomeres consist of tandem TTAGGG repeats bound by a protein complex known as shelterin that remodels telomeric DNA into a protective loop structure and regulates telomere homeostasis. Shelterin recognizes telomeric repeats through its two major components known as Telomere Repeat-Binding Factors, TRF1...
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Architects and urban planners in the face of energy transition - smart cities energy aspects in shaping building structures and cities
PublicationContemporary architects and urban planners are facing steadily increasing challenges. The growing problems around environmental issues, shrinking natural resources and climate action are just some of them. Currently, planning should also include balancing with all the aspects of sustainable development such as not only the environmental issues, but also social and economic ones. How to meet them in the era of energy transition...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublicationWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Dendron to Central Core S1–S1 and S2–Sn (n>1) Energy Transfers in Artificial Special Pairs Containing Dendrimers with Limited Numbers of Conformations
PublicationTwo dendrimers consisting of a cofacial free-base bisporphyrin held by a biphenylene spacer and functionalized with 4-benzeneoxomethane (5-(4-benzene)tri-10,15,20-(4-n-octylbenzene)zinc(II)porphyrin) using either five or six of the six available meso-positions, have been synthesized and characterized as models for the antenna effect in Photosystems I and II. The presence of the short linkers, -CH2O-, and long C8H17 soluble side...
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The relationship between standard reduction potentials of catechins and biological activities involved in redox control
PublicationRedox homeostasis involves factors that ensure proper function of cells. The excess reactive oxygen species (ROS) leads to oxidative stress and increased risk of oxidative damage to cellular components. In contrast, upon reductive stress, insufficient ROS abundance may result in faulty cell signalling. It may be expected that dietary antioxidants, depending on their standard reduction potentials (E°), will affect both scenarios....
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublicationWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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Surface Roughness Evaluation in Thin EN AW-6086-T6 Alloy Plates after Face Milling Process with Different Strategies
PublicationLightweight alloys made from aluminium are used to manufacture cars, trains and planes. The main parts most often manufactured from thin sheets requiring the use of milling in the manufacturing process are front panels for control systems, housing parts for electrical and electronic components. As a result of the final phase of the manufacturing process, cold rolling, residual stresses remain in the surface layers, which can influence...
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Correlation between the Reactivity and Spectroscopic Properties of N-Substituted Secondary Thioamides. New Intramolecular N• •H+• •N Binding Approach and Proton Complexes Based on Thioamide Ligation
PublicationFrom a comparison of chem. shifts and wavenumbers of several secondary thioamides and amides having monocationic substituents attached to thiocarbamoyl or carbamoyl groups by a polymethylene chain, new intramol. unconventional N···H+···N H bonding effects were discovered. It is argued that the CH2-N rotation is hindered and two +H···NHMe nonequiv. protons occur in a proton spectrum of hydrochloride RCH2C(S)NH(CH2)3NHMe-HCl...
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Knowledge Safety in Small and Medium Sized Service Companies:Case Study Analysis
PublicationPurpose: This paper aims to explore the topic of knowledge safety, defined as the state of knowledge being safe from loss, attrition, oblivion or theft. The paper first presents a theoretical background and review of previous studies on knowledge loss and retention and then illustrates the topic of knowledge safety with ten case studies from the small and medium-sized enterprises (SMEs) sector. Methodology: The paper is based...
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Chapter 11 – Application of Chemical Sensors and Sensor Matrixes to Air Quality Evaluation
PublicationIndoor and outdoor air quality is one of the key factors influencing human health. However, air quality evaluation is not easy task. Air is a complex system, which is subjected to changes even within short period of time. Progress in analytical methods and analytical tools provides increasingly more reliable information on the condition and quality of indoor and outdoor air. This progress, however, generates an increase in the...
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Knowledge Safety – Insights from the SME Sector
PublicationPurpose: This paper aims to explore the topic of knowledge safety, defined as the state of knowledge being safe from loss, leakage, attrition, oblivion, waste or theft. The paper first presents a theoretical background and review of previous studies on knowledge loss and ways of overcoming it, and then illustrates the topic of knowledge safety with ten case studies from the small and medium-sized enterprises (SMEs) sector. Methodology:...
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The Revitalization Processes of the Port Structures in Gdynia and Gdansk on the Background of Contemporary Port Changes
PublicationTransformations of the port facilities against the modernization of the port structures are present in many city-port centers since more than 50 years. The modernization taking place in the ports located in Gdynia-Gdansk mainly concerns communication availability and adapted to the multimodal technology of transport and transshipment. Developing specialized tech-terminals serving a specific type of load, causes development of the...
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Improved-Efficacy EM-Based Antenna Miniaturization by Multi-Fidelity Simulations and Objective Function Adaptation
PublicationThe growing demands for integration of surface mount design (SMD) antennas into miniatur-ized electronic devices have been continuously imposing limitations on the structure dimen-sions. Examples include embedded antennas in applications such as on-board devices, picosatel-lites, 5G communications, or implantable and wearable devices. The demands for size reduction while ensuring a satisfactory level of the electrical and field...
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Novel Research on Biomedical Polyurethanes
PublicationThe variety of mechanical properties characterizes properly designed PURs. They may be biocompatible and reveal compatibility with blood, making them attractive materials for the fabrication of tissue scaffolds; however, like all synthetic materials, PURs don’t reveal sufficient biocompatibility. PURs may undergo certain chemical modifications (e.g., 1,4:3,6-dianhydro-D-sorbitol, ascorbic acid (AA), growth factors, covering with...
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Photovoltaic phenomena in devices with perfluorozincphthalocyanine layer
PublicationThe course of photovoltaic phenomenon in organic photovoltaic cells utilizing thin layers of perfluorozincphthalocyanine was studied in few single and planar bilayer configurations. Mechanisms of photogeneration and recombination of free charge carriers were determined and active interfaces were localized. In case of single layer cells these interfaces were located at the front electrode/F16ZnPc junctions, whereas photogeneration...
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Road Restraint Systems as a Basis for Roadside Safety Improvement
PublicationRoadside-related crashes occur when vehicles run off the road. The majority of the crashes have severe outcomes, especially when an object is hit (tree, pole, supports, front wall of a culvert, barrier). These accidents represent app. 19% of all of Poland's road deaths. Roadside crashes involve: hitting a tree, hitting a barrier, hitting a sign or utility pole, vehicle roll-over on the roadside, vehicle roll-over on a slope and...
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Wpływ przechyłki na zjawisko postępowania zużycia bocznego szyn kolejowych w łukach poziomych
PublicationDegradacja elementów nawierzchni kolejowej jest zagadnieniem bardzo złożonym, w które uwikłane jest wiele czynników związanych między innymi z układem geometrycznym toru kolejowego, właściwościami trybologicznymi poszczególnych elementów nawierzchni, jak również z parametrami podłoża gruntowego, a także z właściwościami samych pojazdów szynowych. W artykule omówiono jeden z powyższych problemów, tj. wpływ ukształtowania toru kolejowego...