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Wyniki wyszukiwania dla: GOERTZEL DFT
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Arbutin: Isolation, X-ray structure and computional studies
PublikacjaArbutin, an active component originated from Serratula quinquefolia for skin-whitening use and treating skin related allergic inflammation, was characterized by microanalysis, FTIR, UV-Vis, multinuclear NMR spectroscopy, and single crystal X-ray diffraction method. The geometries of the studied compound were optimized in singlet states using the density functional theory (DFT) method with B3LYP functional. Electronic spectra were...
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Minimal parameter implicit solvent model for ab initioelectronic-structure calculations
PublikacjaAbstract - We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate...
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The speciation of organotin compounds in sediment and water samples from the port of Gdynia
PublikacjaOrganotin compounds (OTC) are toxic towards all living organisms. The application of organitin-based antifouling systems is becoming the main source of OTC in the ocean. Harbor sediments and water contain large deposits of organotin compounds due to application of antifouling systems in the shipping industry. OTC contamination presents a potential risk to the marine environment. Sediment and water samples were collected in 2009...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn 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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Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications
PublikacjaThe achievement of highly efficient power conversion efficiency (PCE) is a big concern for non-fullerene organic solar cells (NF-OSCs) because PCE can depend on numerous variables. Here, new five novel acceptor molecules without fullerenes were developed and investigated using DFT (density functional theory) and TD-DFT (time dependent-density functional theory). Compared to the recently synthesized molecule (PZ-dIDTC6), the developed...
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublikacjaThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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List of initial and final geometries of hybrid organic-inborganic perovskites
Dane BadawczeList of initial and optimized geometries of hybrid organic-inorganic perovskites. Calculations were performed on DFT level of theory. Those results were reported in the Influence of Orientational Disorder on the Optical Absorption Properties of the Hybrid Metal‐Halide Perovskite CH3NH3PbI3 publication. Geometries, HOMO, LUMO, Band gap energies are concatenated...
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Absorptive Desulfurization of Model Biogas Stream Using Choline Chloride-Based Deep Eutectic Solvents
PublikacjaThe paper presents a synthesis of deep eutectic solvents (DESs) based on choline chloride (ChCl) as hydrogen bond acceptor and phenol (Ph), glycol ethylene (EG), and levulinic acid (Lev) as hydrogen bond donors in 1:2 molar ratio. DESs were successfully used as absorption solvents for removal of dimethyl disulfide (DMDS) from model biogas steam. Several parameters affecting the absorption capacity and absorption rate have been...
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EKSPERTYZA W ZAKRESIE POPRAWY DOSTĘPNOŚCI ZGODNIE Z ZARZĄDZENIEM PREZYDENTA MIASTA GDYNI Z DN. 17 MAJA 2013 W SPRAWIE PRZYJĘCIA STANDARDÓW DOSTĘPNOŚCI DLA MIASTA GDYNI. dot.: budowy parkingu przy ul. Witomińskiej 72-74 w Gdyni,
PublikacjaEkspertyza dotyczy oceny dostępności przebudowy parkingu przy ul. Witomińskiej 72-74 w Gdyni,
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Rafał Ossowski dr inż.
OsobyRafał Ossowski (ur. 8.06.1973 r. w Chojnicach) – specjalista z mechaniki gruntów i geotechniki, głównie w zakresie modelowania numerycznego, oraz badań gruntów antropogenicznych. Autor i współautor publikacji dot. modelowania numerycznego w zagadnieniach mechaniki gruntów, badań podłoża gruntowego, zastosowań gruntów antropogenicznych w kontekście tzw. „zielonej geotechniki”. W latach 1992–1997 odbył studia na Wydziale Hydrotechniki...
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DMSO and TMAO—Differences in Interactions in Aqueous Solutions of the K-Peptide
PublikacjaInteractions between a solvent and their co-solute molecules in solutions of peptides are crucial for their stability and structure. The K-peptide is a synthetic fragment of a larger hen egg white lysozyme protein that is believed to be able to aggregate into amyloid structures. In this study, a complex experimental and theoretical approach is applied to study systems comprising the peptide, water, and two co-solutes: trimethylamide...
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The ONETEP linear-scaling density functional theory program
PublikacjaWe 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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EKSPERTYZA W ZAKRESIE POPRAWY DOSTĘPNOŚCI ZGODNIE Z ZARZĄDZENIEM PREZYDENTA MIASTA GDYNI Z DN. 17 MAJA 2013 W SPRAWIE PRZYJĘCIA STANDARDÓW DOSTĘPNOŚCI DLA MIASTA GDYNI. Dot.: oceny projektu przebudowy placu zabaw na Bulwarze Nadmorskim w Gdyni.
PublikacjaOcena dostępności dla osób z niepełnosprawnościami, zgodnie z zasadami projektowania uniwersalnego i Standardów Dostępności, placu zabaw przy Bulwarze Nadmorskim w Gdyni
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Extractive detoxification of feedstocks for the production of biofuels using new hydrophobic deep eutectic solvents – Experimental and theoretical studies
PublikacjaThe paper presents a synthesis of novel hydrophobic deep eutectic solvents (DESs) composed of natural components, which were used for removal of furfural (FF) and 5-hydroxymethylfurfural (HMF) from lignocellulosic hydrolysates. The main physicochemical properties of DESs were determined, followed by explanation of the DES formation mechanism, using 1H NMR, 13C NMR and FT-IR analysis and density functional theory (DFT). The most...
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Towards sugar-derived polyamides as environmentally friendly materials
PublikacjaAs part of our ongoing study investigating isohexide-based polyamides, we have synthesized isosorbide(bis(propan-1-amine)) (DAPIS) and studied its reactivity in the polymerization towards fully biobased polyamides. Polycondensation of nylon salts with various contributions of DAPIS afforded a family of homo- and copolyamides, which were characterized using complementary spectroscopic techniques. The chemical structure of the materials...
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The forecasts-based instrument rule and decision making. How closely interlinked? The case of Sweden
PublikacjaResearch background: The Central Bank of Sweden declared in years 1999–2006 the implementation of the Svensson’s concept of inflation forecast targeting (IFT). It means that the repo rate decision-making process depends on the inflation forecasts. The concept evolved from the strict IFT with the decision-making algorithm called ‘the rule of thumb’ to the flexible IFT. Purpose of the article: The aim of...
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Diaminophosphinoboranes: effective reagents for phosphinoboration of CO2
PublikacjaThe monomeric diaminophosphinoboranes readily react with CO2 under mild conditions to cleanly form products of the general formula R2P-C(=O)-O-B(NR2)2 in the absence of a catalyst. The isolated products from the CO2-phosphinoboration were fully characterized by NMR spectroscopy, IR spectroscopy, and X-ray diffraction. The mechanism of CO2 phosphinoboration with diaminophosphinoboranes was elucidated by DFT calculations.
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Marita Mcphillips dr inż.
OsobyProwadzę badania dotyczące współpracy międzyorganizacyjnej i międzyzespołowej, w szczególności dot. otwartych innowacji. Biorę udział w międzynarodowych projektach/zespołach. Prowadzę zajęcia dydaktyczne w zakresie przedsiębiorczości, praw własności intelektualnej oraz badań jakościowych.
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Color prediction from first principle quantum chemistry computations: a case of alizarin dissolved in methanol
PublikacjaThe electronic spectrum of alizarin (AZ) in methanol solution was measured and used as reference data for color prediction. The visible part of the spectrum was modelled by different DFT functionals within the TD-DFT framework. The results of a broad range of functionals applied for theoretical spectrum prediction were compared against experimental data by a direct color comparison. The tristimulus model of color expressed in terms...
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Opinia techniczna dot. wiaduktu WD-113 wykonywanego w km 2+842,39 drogi S6 w ramach realizacji przedsięwzięcia „Budowa obwodnicy Koszalina i Sianowa na S-6 wraz z odcinkiem S-11 od węzła „Koszalin” do węzła „Bielice”
PublikacjaCelem opracowania jest inwentaryzacja uszkodzeń konstrukcji wiaduktu WD-113P wykonywanego w km 2+842,76 drogi S-6 w ramach realizacji przedsięwzięcia „Budowa obwodnicy Koszalina i Sianowa na S-6 wraz z odcinkiem S-11 od węzła „Koszalin” do węzła „Bielice” oraz ocena ich wpływu na nośność obiektu, jak również zaopiniowanie zaproponowanych działań naprawczych. Zakres opracowania obejmuje: • zapoznanie się z dokumentacją [1], • wykonanie...
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The synthesis and structure of a potential immunosuppressant: N-mycophenoyl malonic acid dimethyl ester
PublikacjaThe synthesis of a potential immunosuppressant, i.e. dimethyl ester of N-mycophenoyl malonic acid was optimized in the reaction of mycophenolic acid (MPA) with amino malonic dimethyl ester in the presence of propanephosphonic anhydride (T3P) as a coupling reagent. The structural properties of the obtained MPA derivative were investigated by NMR, MS and single crystal X-ray diffraction methods. Theoretical considerations of conformational...
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Structural Insights into New Bi(III) Coordination Polymers with Pyridine-2,3-Dicarboxylic Acid: Photoluminescence Properties and Anti-Helicobacter pylori Activity
PublikacjaTwo novel coordination polymers, [Bi2(2,3pydc)2(2,3pydcH)2(H2O)]n(1) and {(Et3NH)2[Bi(2,3pydc)(2,3pydcH)Cl2]}n(2) were prepared using as a prolinker pyridine-2,3-dicarboxylic acid(2,3pydcH2). The obtained complexes were fully characterized by elemental analysis, TG/DTG, FT-IR,solid-state photoluminescence, DFT calculations and single-crystal X-ray diffraction. The obtainedcomplexes crystallized in the triclinicP-1 space group (1)...
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Effects of Urea and Trimethylamine-N-oxide on the Properties of Water and the Secondary Structure of Hen Egg White Lysozyme
PublikacjaW celu określenia sposobu hydratacji mocznika i N-tlenku trimetyloaminy, wykorzystano spektroskopię oscylacyjną FTIR. Dane eksperymentalne, otrzymane z pomiarów widm oscylacyjnych wody półciężkiej (HDO) rozcieńczonej izotopowo w wodnych roztworach badanych związków, analizowane były za pomocą "metody widm różnicowych". Strukturalno-energetyczna charakterystyka wody zaburzonej przez cząsteczki osmolitów wskazuje, że woda zaburzona...
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Wykorzystanie serwerów UDDI dla systemów zdalnej edukacji.
PublikacjaW artykule przedstawiono możliwości wykorzystania usług sieciowych opartych na serwerach UDDI (Universal Description, Discovery and Integration) do przechowywania obiektów edukacyjnych. Opisane rozwiązanie wykorzystujące język XML, protokół SOAP (Simple Object Access Protocol) i standard WSDL (Web Services Description Language) pozwala na tworzenie baz wiedzy przeznaczonych zarówno dla uczniów jak również dla nauczycieli....
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Poziomy komputeryzacji procesu edukacyjnego. Zastosowanie Komputerów w Nauce i Technice. XII cykl seminariów zorganizowanych przez PTETiS, Oddział Gdańsk.
PublikacjaArtykuł omawia możliwości komputeryzacji procesu dydaktycznego. Omówiono elementy wchodzące w skład modelu nauczania. Dla każdego komponentu opisano możliwości wspomagania pracy za pomocą technologii informacyjnych. W artykule przedstawiono także trzy poziomy wdrożenia nauczania przez internet. Zaproponowano rozwiązanie dotyczące serwera materiałów dydaktycznych dla nauczycieli.
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Public Perception of Digital Contact Tracing App and Implications for Technology Acceptance and Use Models
PublikacjaGovernments are increasingly adopting digital contact tracing applications (DCT) as a key component of their response to the COVID-19 pandemic. However, governments are struggling to achieve widespread adoption of DCT necessary for obtaining the expected individual and public benefits associated with its use. Consequently, studies on DCT have focused on the barriers to DCT adoption in different contexts and possible ways of overcoming...
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Correlation–polarization effects in electron/positron scattering from acetylene: A comparison of computational models
PublikacjaDifferent computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C2H2 molecules. The computations are carried out at the static and static-plus-polarization levels for describing the interaction forces and the correlation–polarization contributions are found to be an essential component for the correct...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublikacjaWe 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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EKSPERTYZA W ZAKRESIE POPRAWY DOSTĘPNOŚCI ZGODNIE Z ZARZĄDZENIEM PREZYDENTA MIASTA GDYNI NR 10740/13/VI/U Z DN. 17 MAJA 2013 W SPRAWIE PRZYJĘCIA STANDARDÓW DOSTĘPNOŚCI DLA MIASTA GDYNI. Dot. projektu budynku mieszkalnego wielorodzinnego w Gdyni ul. Rozewska.
PublikacjaOpracowanie dotyczy audytu dostępności projektu budynku mieszkalnego w Gdyni przy ul. Rozewskiej. Wskazania rozwiązań przestrzennych poprawiających dostępność obiektu do potrzeb osób z niepełnosprawnościami.
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OPINIA TECHNICZNA nr 2/PG Sprawowanie nadzoru naukowo-technicznego podczas opracowywania projektów obiektów hydrotechnicznych, mostowych i drogowych w ramach realizacji przedsięwzięcia pn. „Budowa drogi wodnej łączącej Zalew Wiślany z Zatoka Gdańską” Przegląd literatury i rozwiązań dot. zastosowania geotub
PublikacjaOpinię przygotowano w ramach prowadzonego nadzoru naukowo-technicznego podczas opracowywania projektów obiektów hydrotechnicznych, mostowych i drogowych w ramach realizacji przedsięwzięcia pn. „Budowa drogi wodnej łączącej Zalew Wiślany z Zatoka Gdańską”.
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
PublikacjaIterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using...
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Synthesis, spectroscopy and computational studies of some biologically important hydroxyhaloquinolines and their novel derivatives
PublikacjaA series crystalline compounds of methyl and phosphinyl derivatives of 2-methylquinolin-8-ol (1a) and related 5,7-dichloro-2-methylquinolin-8-ol (1b) were quantitatively prepared and characterized by microanalysis, IR, UV-vis and multinuclear NMR spectroscopy. Five of them have been characterized by single crystal X-ray diffraction method. The known compounds, 8-methoxy-2-methylquinoline (2a) and 8-methoxyquinoline (2d), were synthesised...
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Synthesis, spectroscopy and computational studies of some novelphosphorylated derivatives of quinoline-5,8-diones
PublikacjaThe neutral phosphorus nucleophiles such as R2P(=Y)M allowed the radical addition to 2-methyl-5,8-dioxo-5,8-dihydroquinoline-7-amine and N-(2-methyl-5,8-dioxo-5,8-dihydroquinolin-7-yl)acetamide giving exclusively O-phosphorylated products. All products were quantitatively prepared and characterized by microanalysis, and multinuclear NMR spectroscopy. Seven of them, have been characterized by single crystal X-ray diffraction method....
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An unusual four-nuclear Pb(II)-pyrrole-2-carboxylato polymer: The effect of the lone pair and non-covalent interactions on the supramolecular assembly and fluorescence properties
PublikacjaThe reaction of Pb(NO3)2 with 1H-pyrrole-2-carboxylic acid (2prCOOH) leads to the formation of a new four-nuclear Pb(II) polymer, [Pb4(2prCOO)8(H2O)]n, which has been characterized by CHN, FT-IR, TG, PL and single-crystal X-ray diffraction methods. In view of the primary Pb–O bonds, Pb1 and Pb3 show hemidirected pentagonal pyramidal geometries, while Pb2 and Pb4 display hemidirected octahedral geometries. The topology of the strongest...
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Bis(ć-di-tert-butylphosphido)bis[(triethylphospine)palladium(I)](Pd-Pd). A-cta Crist. Sec. E [online]**2003 vol. 59 [dostęp 31 May 2003] s. 376-377, 1 rys. 1 tab. bibliogr. 13 poz. Dost. w Intern. http://journals.iucr.org/e.Bis(ć-di-tert-butylphosphido)bis[(triethylphospine)palladium(I)](Pd-Pd).
PublikacjaBis.... powstaje w reakcji di-tert-butylfosfino-fosfanylideno-ĺ4-fosforanu zchlorkiem di-trietylofosfinopalladu(II) w obecności naftalidku sodu. Krystalizuje w grupie przestrzennej P1.
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Energy-Aware High-Performance Computing: Survey of State-of-the-Art Tools, Techniques, and Environments
PublikacjaThe paper presents state of the art of energy-aware high-performance computing (HPC), in particular identification and classification of approaches by system and device types, optimization metrics, and energy/power control methods. System types include single device, clusters, grids, and clouds while considered device types include CPUs, GPUs, multiprocessor, and hybrid systems. Optimization goals include various combinations of...
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Adam Dąbrowski dr inż.
OsobyAdam Dąbrowski uzyskał stopień doktora nauk inżynieryjno-technicznych w dyscyplinie inżynieria mechaniczna na Politechnice Gdańskiej oraz ukończył studia II stopnia na kierunku mechatronika na Technische Universität Hamburg a także double degree Engineering and Management of Space Systems na Hochschule Bremen. Posiada doświadczenie przemysłowe (Instytut Lotnictwa w Warszawie, SICK AG w Hamburgu, Blue Dot Solutions w Gdańsku, Niemieckie...
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Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"
Dane BadawczeThis dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).
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The reactivity of 1,1-dichloro-2,2-di-tert-butyldiphosphane towards lithiated metal carbonyls: a new entry to phosphanylphosphinidene dimers
PublikacjaReactions of [Cp*(OC)3M]Li (Cp* = C5Me5, M = Mo, W) towards t-Bu2P–PCl2 lead to the formation of phosphanylphosphinidene dimers [Cp*(OC)3M(η2-t-Bu2P–P)]2 in fairly good yields. The formation of a tetraphosphorus ligand proceeds via reductive dimerization of t-Bu2P–P units. NMR, X-ray investigations and DFT calculations show that the resulting tetraphosphorus ligand has a structure of dication t-Bu2P+=P–P=P+t-Bu2.
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Ab-initio study of electrical and optical properties of allylamine
PublikacjaThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between...
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Ab-initio study of electrical and optical properties of allylamine
PublikacjaThe Density functional theory is one of most promising methodology in fast and accurate calculations of electrical and optical properties from the atomic basis. In this paper, we calculate electrical and optical properties of allylamine (2-propen 1- amine) in terms of accuracy and speed of calculations obtained by selection of DFT-1/2 method with ultrasoft Vanderbilt pseudopotentials. Comparison of density of states between molecule...
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Syntheses and structures of the first terminal phosphanylphosphido complexes of molybdenum(IV)
PublikacjaThe reactions of R2P-P(SiMe3)Li (R = tBu, iPr2N) with [Cp2MoCl2] yield terminal phosphanylphosphido complexes formally via the insertion of the phosphinidene P-atom into the C - H bond of a cyclopentadienyl ring and the migration of the hydrogen atom or SiMe3 moiety to the molybdenum centre. Solid state structures of [Cp(C5H4P-PtBu2)MoH], [Cp(C5H4P-PtBu2)Mo(SiMe3)] and [Cp{C5H4P-P(NiPr2)2}Mo(SiMe3)] were established by single crystal...
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Janusz Kozak prof. dr hab. inż.
OsobyDr hab. inż. Janusz Kozak Dziekan Wydziału Oceanotechniki i Okrętownictwa Politechniki Gdańskiej Urodzony: 04.07.1953 w Pucku Absolwent Technikum Budowy Okrętów „Conradinum” w Gdańsku, 1973. Absolwent Instytutu Okrętowego PG, 1978. Po ukończeniu studiów praca w Stoczni Gdynia, a od roku 1980 w Katedrze Technologii Okrętów Instytutu Okrętowego a później Wydziału Oceanotechniki i Okrętownictwa Politechniki Gdańskiej kolejno na...
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Metody projektowania ułatwiającego testowanie dla układów cyfrowych
PublikacjaPrzedstawiono przegląd metod ułatwiających testowanie DFT (Design for Testability) dla układów cyfrowych. Zaprezentowano metody stosowane na poziomie układów scalonych, pakietów oraz systemów elektronicznych. Pokazano heurystyczne metody projektowania pozwalające na zwiększenie sterowalności i obserwowalności układów oraz metody strukturalne, a wśród nich układy BILBO (Built-In Logic Block Observer), BIST (Built-In Self Test),...
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The Reactivity of the Imine Bond within Polynuclear Nickel(II) Complexes
PublikacjaThree novel Ni complexes with the Schiff base ligand 2-methoxy-6-(E-2-pyridyliminomethyl)-phenol (L1) are described. In comparison with the similar 2-(pyridine-2-ylimino-methyl)phenol (pymp), the mode of coordination of L1 is altered due to the presence of methoxy substituent introducing the sterical hindrance. During the synthesis of the complexes, partial hydrolysis of the ligand was observed. Since such immediate hydrolysis...
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Sulfurization of phosphanylphosphinidene ligand: Access to phosphinothioyltrithiophosphonato platinum(II) complexes
PublikacjaThe reactivity of phosphanylphosphinidene Pt(0) complexes [DppePt(η2-P–PtBu2)] (1) and [(pTol3P)2Pt(η2-P–PtBu2)] (2) toward sulfur was studied. Reactions of 1 and 2 with an excess of sulfur led to the formation of the first transition metal complexes 3 and 4 with phosphinothioyltrithiophosphonato ligands with the formula [tBu2P(=S)–P(=S)S2]2-. In contrast to previous reports on the phosphanylphosphinidene moiety sulfurization,...
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Using A Particular Sampling Method for Impedance Measurement
PublikacjaThe paper presents an impedance measurement method using a particular sampling method which is an alternative to DFT calculation. The method uses a sine excitation signal and sampling response signals proportional to current flowing through and voltage across the measured impedance. The object impedance is calculated without using Fourier transform. The method was first evaluated in MATLAB by means of simulation. The method was...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublikacjaDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Emerging oxidized and defective phases in low-dimensional CrCl3
PublikacjaTwo-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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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublikacjaWe 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...