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Search results for: LARGE-SCALE DFT
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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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Uncertainty quantification of modal parameter estimates obtained from subspace identification: An experimental validation on a laboratory test of a large-scale wind turbine blade
PublicationThe uncertainty afflicting modal parameter estimates stems from e.g., the finite data length, unknown, or partly measured inputs and the choice of the identification algorithm. Quantification of the related errors with the statistical Delta method is a recent tool, useful in many modern modal analysis applications e.g., damage diagnosis, reliability analysis, model calibration. In this paper, the Delta method-based uncertainty...
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Radiation-induced Changes in Levels of Selected Proteins in Peripheral Blood Serum of Breast Cancer Patients as a Potential Triage Biodosimeter for Large-scale Radiological Emergencies
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Large‐Scale Traveling Ionospheric Disturbances Over the European Sector During the Geomagnetic Storm on March 23–24, 2023: Energy Deposition in the Source Regions and the Propagation Characteristics
PublicationMultiple Large-Scale Traveling Ionospheric Disturbances (LSTIDs) are observed in the European sector in both day-time and night-time during the magnetic storm on March 23–24, 2023. The Total Electron Content (TEC) observation from a network of GNSS receivers shows the propagation of LSTIDs with amplitudes between around 0.5 and 1 TECU originating from auroral and polar cusp regions down to southern Europe (35°N) with velocities...
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Impact of Large-scale urban interventions on contemporary city centers. Gdansk case study. Wpływ przedsiewzięć urbanistycznych dużej skali na centra miast. Studium przypadku Gdańska
PublicationLarge scale urban interventions have become a common development practice in cotemporary cities, allowing achieving rapid changes in their urban structure. They can be analyzed taking into account various perspectives. Some of them include planning and development models, transformation of brownfields and other types of distressed urban areas, as well as consequences and results of their implementation in existing urban structures....
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Serce dzielnicy w stanie embrionalnego rozwoju - śrómieście reurbanizowanego wielkiego osiedla w polskim mieście metropolitalnym = Heart of the districts in embrional faze of development -city core structures for the large scale housing in Polish metropolitan city
PublicationW ostatnich 10 latach obserwowana jest intensyfikacja procesu uzupełniania zabudowy śródmieścia Gdańska. Jest to z jednej strony kontynuacja odbudowy historycznego centrum miasta, z drugiej zaś rewitalizacja dzielnic o przewadze zabudowy z początku wieku obejmująca śródmiejskie tereny powojskowe i poprzemysłowe m.in dawnej Stoczni Gdańskiej, koszaty we Wrzeszczu. Liczne komercyjne projekty prowadzą do istotnych dogęszczeń funcjami...
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[Chapter] 22. Application of physical modeling to study combustion process-es and flow patterns in large-scale boilers and furmaces. W: Optical me- thods and data processing in heat and fluid flow. Ed. C. Greated, J. Cos-grove, J.M. Buick. Bury St. Edmunds. London: Profess. Eng. Publ.**2002 s. 267-277, 4 rys. bibliogr. 6 poz. Zastosowanie modelowania fizycznego do badania procesów spalania pola prze- pływu w przemysłowych kotłach i piecach.
PublicationRozdział zawiera wyniki badań modelowania fizycznego dwuwymiarowego i trój-wymiarowego pola przepływu i procesów spalania w wybranych urządzeniachprzemysłowych.
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Tuning the work function of graphite nanoparticles via edge termination
PublicationGraphite nanoparticles are important in energy materials applications such as lithium-ion batteries (LIBs), supercapacitors and as catalyst supports. Tuning the work function of the nanoparticles allows local control of lithiation behaviour in LIBs, and the potential of zero charge of electrocatalysts and supercapacitors. Using large scale density functional theory (DFT) calculations, we find that the surface termination of multilayer...
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Mechanism of Li nucleation at graphite anodes and mitigation strategies
PublicationLithium metal plating is a critical safety issue in Li-ion cells with graphite anodes, and contributes significantly to ageing, drastically limiting the lifetime and inducing capacity loss. Nonetheless, the nucleation mechanism of metallic Li on graphite anodes is still poorly understood. But in-depth understanding is needed to rationally design mitigation measures. In this work, we conducted FirstPrinciples studies to elucidate...
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Novel Interpolation Method of Multi-DFT-Bins for Frequency Estimation of Signal with Parameter Step Change
PublicationThe IpDFT(Interpolation Discrete Fourier Trans-form) method is one of the most commonly used non-parametric methods. However, when a parameter (frequency, amplitude or phase) step changes in the DFT period, the DFT coefficients will be distorted seriously, resulting in the large estimation error of the IpDFT method. Hence, it is a key challenge to find an IpDFT method, which not only can eliminate the effect of the step-changed...
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Conformational analysis of N-isopropylbenzohydroxamic acids:Crystal structure, DFT and NMR studies
PublicationCelem pracy było znalezienie różnic strukturalnych dwóch wybranych kwasów N-izopropylobenzhydroksamowych, które rzutują na ich zaobserwowaną wcześniej zróżnicowaną reaktywność wobec odczynników elektrofilowych i porównanie ich budowy z budową znanych kwasów N-metylobenzhydroksamowych. Na podstawie analizy rentgenostrukturalnej monokryształu, obliczeń kwantowo-mechanicznych metodami ab initio oraz DFT w fazie gazowej oraz wyników...
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Li nucleation on the graphite anode under potential control in Li-ion batteries
PublicationApplication of Li-ion batteries in electric vehicles requires improved safety, increased lifetime and high charging rates. One of the most commonly used intercalation anode material for Li-ion batteries, graphite, is vulnerable to Li nucleation, a side reaction which competes with the intercalation process and leads to loss of reversible capacity of the battery, ageing and short-circuits. In this study, we deploy a combined grand...
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DFT and NBO theoretical study of protonation of tri-tert-butoxysilanethiol and its anion
PublicationWykonano obliczenia kwantowo-chemiczne metodą DFT dla tri-tert-butoksysilanotiolu oraz jego protonowanych i deprotonowanych form, zarówno na atomie tlenu jak i siarki. Przeanalizowano bilans energetyczny dla protonowania anionu w próżni i w fazie wodnej (stosując model IPCM). Zaobserwowano skrócenie wiązania Si-S w wyniku protonowania na atomie tlenu. Zmiany długości wiązań Si-O i Si-S zostały zinterpretowane w oparciu o analizę...
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New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublicationThe crystal structures of S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) diacetate (1_ac), S,S′-2,5-dimethylbenzene-1,4-diylbis(methylisothiouronium) dichloride (1_Cl), 1_U complex, S,S′-naphthalene-1,4-diylbis(methylisothiouronium) dichloride (2_Cl), and 2_U complex were determined for the first time. The supramolecular structures of the compounds obtained are mainly based on hydrogen bonding and ionic interactions...
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Radix-4 dft butterfly realization with the use of the modified quadratic residue number system
PublicationW pracy zaprezentowano projektowanie i realizację obliczenia motylkowego dft dla podstawy 4 z użyciem zespolonego systemu resztowego (CRNS) i zmodyfikowanego kwadratowego systemu resztowego (MQRNS). System MQRNS oprócz własności dekompozycyjnych pozwala na realizację mnożenia zespolonego przy zastosowaniu trzech mnożeń rzeczywistych. Przedstawiono konwertery wejściowy CRNS/MQRNS i wyjściowy MQRNS/CRNS, mnożenie zespolone w MQRNS,...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublicationDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations
PublicationThe reaction of silicon disulfide with alkylphenols leads to tetraphenoxysilane, cyclodisilthiane and silanethiol. The products of the reaction of silicon disulfide with phenols are characterized by FT-IR, NMR, X-ray diffraction and DFT calculations. The intramolecular interactions in the compounds are mainly XH---π (X = C, S) whereas the intermolecular interactions are either very weak CH---π/CH---O contacts found in aryloxysilane...
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Weak hydrogen bonding interaction S-H···O=C studied by FT-IR spectroscopy and DFT calculations
PublicationInteractions between the thiolate group of tri-tert-butoxysilanethiol (TBST) and carbonyl group of acetone are studied with the use of FT-IR spectroscopy and DFT calculations.
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Porównanie metod filtracji w dziedzinie widma DFT
PublicationW niniejszej pracy zaprezentowano porównanie metod filtracji w dziedzinie częstotliwości,czyli w dziedzinie widma DFT. Opisano i omówiono podstawowe metody filtracji: bez zeropaddingu, z zeropaddingiem oraz metodę Cheh Pana. Pokazane i porównane zostały wyniki eksperymentów dla typowych aplikacji, jakimi są filtr dolnoprzepustowy i filtr różniczkujący.
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization
PublicationWith the increasing power of computation systems, theoretical calculations provide a means for quick determination of material properties, laying out a research plan, and lowering material development costs. One of the most common is Density Functional Theory (DFT), which allows us to simulate the structure of chemical molecules or crystals and their interaction. In developing a new generation of biosensors, understanding the nature...
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Radix-4 dft butterfly realization with the use of the modified quadratic residue number system
PublicationW pracy przedstawiono algorytm realizacji mnożenia zespolonego z użyciem zmodyfikowanego kwadratowego zmodyfikowanego systemu liczbowego (mqrns) oraz jego zastosowanie do wykonania obliczenia motylkowego dft dla podstawy 4. pokazano też wstępne rezultaty implementacji w układzie xilinx fpga.
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Filtr ułamkowoopóźniający realizowany w dziedzinie transformaty DFT
PublicationW pracy przestawiono zagadnienie implementacji w dziedzinie częstotliwości dyskretnej filtrów o zadanym opóźnieniu ułamkowym.Dla zapewnienia wysokiej jakości implementowanych filtrów konieczne jest jawne określenie prążków charakterystyki częstotliwościowej takiego filtru w jego paśmie niespecyfikowanym. Pokazano, że zaproponowana implementacja w realizowana w dziedzinie transformaty DFT możne zostać powiązana w dziedzinie czasu...
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Projektowanie filtru DFT-VFD metodą Hooke-Jeevesa
PublicationZaletą filtrów ułamkowo opóźniających typu DFT-VFD określanych przez współczynniki ich dyskretnej charakterystyki częstotliwościowej z pasma przejściowego jest ich powiązanie z metodą okien przesuwanych. Czyni je to szczególnie przydatnymi w zastosowaniach do zmiany szybkości próbkowania. Problem stanowi jednak projektowanie tych filtrów. Dotychczas dostępna metoda POCS co prawda gwarantuje zbieżność, ale jest ona bardzo powolna....
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Model-Free Controller Tuning Based on DFT Processing: Application to Induction Motor Drives
PublicationIn this paper, we present a new approach based on discrete Fourier transform (DFT) analysis for controller tuning of the closed-loop system with unknown plant. The DFT analysis is used to process the closed-loop measurements collected online to derive the frequency response of an initial closed-loop system that does not provide a good performance. Based on the closed-loop frequency response data, we propose two methods for tuning PID...
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Singlet oxygen in the removal of organic pollutants: An updated review on the degradation pathways based on mass spectrometry and DFT calculations
PublicationThe degradation of pollutants by a non-radical pathway involving singlet oxygen (1O2) is highly relevant in advanced oxidation processes. Photosensitizers, modified photocatalysts, and activated persulfates can generate highly selective 1O2 in the medium. The selective reaction of 1O2 with organic pollutants results in the evolution of different intermediate products. While these products can be identified using mass spectrometry...
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Electronic structure and magnetism of samarium and neodymium adatoms on free-standing graphene
PublicationThe electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT +HIA, and DFT+ED). The influence of the electron correlations and the spin-orbit coupling on the magnetic properties has been examined. The DFT+U method predicts both atoms to carry local magnetic moments (spin and orbital) contrary to a nonmagnetic...
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Experimental and DFT insights into an eco-friendly photocatalytic system toward environmental remediation and hydrogen generation based on AgInS2 quantum dots embedded on Bi2WO6
PublicationBismuth tungstate (Bi2WO6) can work as a photocatalyst but suffers from rapid recombination of photogenerated charge carriers. Herein, density functional theory (DFT) simulations revealed that the formation of a thermodynamically stable AgInS2(112)/Bi2WO6(010) heterojunction could promote charge separation and enhance the photoactivity of Bi2WO6. To confirm these theoretical predictions, a new type of photocatalysts in the form...
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Structural properties of hypothetical CeBa2Cu3O7 compound from LSDA+DMFT calculations
PublicationThe hypothetical stoichiometric CeBa2Cu3O7 (Ce123) compound, which has not been synthesized as a single phase yet, was studied by the density functional theory (DFT). We utilized a method which merges the local spin density approximation (LSDA) with the dynamical mean-field theory (DMFT) to account for the electronic correlations. The LSDA+DMFT calculations were performed in the high-temperature range. The particular emphasis was...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublicationDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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Emerging oxidized and defective phases in low-dimensional CrCl3
PublicationTwo-dimensional (2D) magnets such as chromium trihalides CrX3 (X ¼ I, Br, Cl) represent a frontier for spintronics applications and, in particular, CrCl3 has attracted research interest due its relative stability under ambient conditions without rapid degradation, as opposed to CrI3. Herein, mechanically exfoliated CrCl3 flakes are characterized at the atomic scale and the electronic structures of pristine, oxidized, and defective...
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Copper(II) complexes of 7-amino-2-methylchromone and 7-aminoflavone: Magneto-structural, spectroscopic and DFT characterization
PublicationFour new complexes of copper(II) consisting of two different chromone derivatives with carbonyl and amine donor atoms: 7-aminoflavone (L1) and 7-amino-2-methylchromone (L2), were synthesized and characterized by X-ray diffraction, UV–Vis, FT-IR, EPR spectroscopy, MS and elemental analysis. In all four compounds, the chromone derivatives were found to act as monodentate O- or N-ligands. The structural characteristics of 1a and...
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A DFT+U study of carbon nanotubes under influence of a gate voltage
PublicationA possibility of appearance of antiferromagnetic ordering in armchair carbon nanotubes and graphene is studied using density functional theory within a DFT+U approach. It is shown that the Coulomb repulsion between electrons in the -orbitals of graphene would need to reach a threshold value of ,...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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A comparison of structural and luminescence properties of lead(II) coordination polymers with isomeric thiophenecarboxylate ligands
PublicationTwo new lead(II) coordination polymers with isomeric thiophenecarboxylates, namely [Pb(2tpCOO)2]n (1) and [Pb(3tpCOO)2(H2O)]n (2) (2tpCOO− = thiophene-2-carboxylate, 3tpCOO− = thiophene-3-carboxylate), were synthesized and characterized. Single crystal X-ray crystallography revealed a distorted pentagonal pyramidal geometry {PbO6} around Pb in 1 and a distorted dodecahedral geometry {PbO8} in 2. The distortion derived from the...
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Accuracy improvement of short signal frequency estimation with the use of digital filtration
PublicationW pracy przedstawiono metodę estymacji częstotliwości krótkiej obserwacji zaszumionego sygnału sinusoidalnego. Podstawowy pomiar uzyskuje się za pomocą DFT. Jednak taki pomiar dla krótkich obserwacji cechuje bardzo mała dokładność. W omawianej metodzie pomiar ten jest poprawiany z użyciem specjalnie dobranego filtru cyfrowego. Jakość przedstawianej metody porównano z kilkoma innymi metodami również bazującymi na DFT.
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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Comparative analysis of various transformation techniques for voiceless consonants modeling
PublicationIn this paper, a comparison of various transformation techniques, namely Discrete Fourier Transform (DFT), Discrete Cosine Transform (DCT) and Discrete Walsh Hadamard Transform (DWHT) are performed in the context of their application to voiceless consonant modeling. Speech features based on these transformation techniques are extracted. These features are mean and derivative values of cepstrum coefficients, derived from each transformation....
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Structure of Small Platinum Clusters Revised
PublicationW pracy opisano wyniki obliczeń metodą DFT struktury 2-15 atomowych klastrów platyny.
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Mural i jego rola w przestrzeni zurbanizowanej
PublicationCzym tak naprawdę jest mural? Definicji jest bardzo wiele. Według Słownika języka polskiego PWN mural to „wielkie malowidło wykonane bezpośrednio na ścianie budynku”. Pierwotnymi malowidłami tego typu były prace naskalne z epoki paleolitu. Następnie ważnymi epokami dla rozwoju tego typu prac był starożytny Egipt i starożytny Rzym. Samo słowo „mural” pochodzi z języka hiszpańskiego (h. mural – ścienny; malarstwo ścienne). To dzięki...
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Comments on “Closed Form Variable Fractional Time Delay Using FFT”
PublicationIn this letter drawbacks of the aforementioned paper are pointed out. The proposed approach is improved with minor modifications of the discrete frequency response. This allows for design of fractional delay filters which are close to optimal and can be efficiently implemented in the frequency domain using the sliding DFT based structure. Alternatively, the derived equivalent closed form formulae for offset windows can be used...
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Problemy planowania rozwoju systemu transportowego w obszarach metropolitalnych – przykład Obszaru Metropolitalnego G-G-S
PublicationProblemy rozwoju systemów transportowych w metropoliach wynikają ze specyfiki tych obszarów, ich skali i struktury przestrzennej. Obszary te charakteryzują się dużą wewnętrzną integracją funkcjonalną oraz dobrze rozwiniętą siecią transportową. Dynamicznie rozwijające się obszary metropolitalne mają odrębne systemy zarządzania finansami, rozwią- zania prawne oraz administrację, a także własne organy planowania i zarządzania, które...
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Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
PublicationWe present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within density functional theory (DFT), with particular emphasis on linear-scaling (LS) DFT. Often, PBCs are not physically realistic but are an unavoidable consequence of the choice of basis set and the efficacy of using Fourier transforms to compute the Hartree potential. In such...
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Synthesis and Spectroscopic Characterization of Selected Phenothiazines and Phenazines Rationalized Based on DFT Calculation
PublicationTwo unique structures were isolated from the phosphorylation reaction of 10H-phenothiazine.The 5,5-dimethyl-2-(10H-phenothiazin-10-yl)-1,3,2-dioxaphosphinane 2-oxide (2a) illustrates theproduct of N-phosphorylation of phenothiazine. Moreover, a potential product of 2a instability,a thiophosphoric acid 2b, was successfully isolated and structurally characterized. Molecule 2a,similarly to sulfoxide derivative...
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Low-Molecular Pyrazine-Based DNA Binders: Physicochemical and Antimicrobial Properties
PublicationPyrazine and its derivatives are a large group of compounds that exhibit broad biological activity, the changes of which can be easily detected by a substituent effect or a change in the functional group. The present studies combined theoretical research with the density functional theory (DFT) approach (B3LYP/6-311+G**) and experimental (potentiometric and spectrophotometric) analysis for a thorough understanding of the structure...
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MOST PODWIESZONY kreowanie przestrzeni i konsekwencje konstrukcyjne
PublicationProjektowanie i budowa - wyzwania dla projektantów i wykonawców mostów. Mosty podwieszone i wiszące ich estetyka i konsekwencje strukturalne. Artykuł dotyczy aspektów estetycznych i konstrukcyjnych zaprojektowanych pylonów dla mostów podwieszonych lub wiszących. Autor zwraca uwagę na fakt, że niezwykłe rozwiązanie konstrukcyjne zastosowane do kładki lub małego wiaduktu może działać prawidłowo dzięki zjawiskom efektu skali. Nadzwyczajne...
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Manifestation of Intermolecular Interactions in the IR Spectra of 2- and 4-Methylmethcathinones Hydrochlorides: DFT Study and Hirshfeld Surfaces Analysis
PublicationThis paper reports a Hirshfeld surfaces analysis of crystalline 2- and 4-methylmethcathinone (2-MMC and 4-MMC) hydrochlorides to analyze NH∙Cl and CH∙∙∙Cl intermolecular interactions and approve the formation of the NН2+–Cl– salt fragment in both 2-MMC∙HCl and 4-MMC∙HCl crystals. Two isomeric dimers were separated from the corresponding crystal packing to model IR spectra of the crystalline 2-MMC∙HCl...
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Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories
PublicationThe understanding of the 5-bromouracil (BrU) based photosensitization mechanism of DNA damage is of large interest due to the potential applications in photodynamic therapy. Photoinduced electron transfer (ET) in BrU labeled duplexes comprising the 50 -GBrU or 50 -ABrU sequence showed that a much lower reactivity was found for the 50 -GBrU pattern. Since the ionization potential of G is lower than that of A, this sequence selectivity...
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Core–shell excitation of isoxazole at the C, N, and O K-edges – an experimental NEXAFS and theoretical TD-DFT study
PublicationThe near-edge X-ray absorption fine structure (NEXAFS) spectra of the gas-phase isoxazole molecule have been measured by collecting total ion yields at the C, N, and O K-edges. The spectral structures have been interpreted using time-dependent density functional theory (TD-DFT) with the short-range corrected SRC2-BLYP exchange–correlation functional. Experimental and calculated energies of core excitations are generally in good...