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Rok 2020
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Recent total cross section measurements in electron scattering from molecules
PublikacjaThe grand-total cross sections (TCSs) for electron scattering from a range of molecules, measured over the period 2009-2019 in various laboratories, with the use of different electron transmission systems, are reviewed. Where necessary, the presented TCS data are also compared to earlier results. Collection of investigated molecular targets (biomolecules, biofuels, molecules of technological application,hydrocarbons) reflects their...
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Reconfiguring Minimum Dominating Sets in Trees
PublikacjaWe provide tight bounds on the diameter of γ-graphs, which are reconfiguration graphs of the minimum dominating sets of a graph G. In particular, we prove that for any tree T of order n ≥ 3, the diameter of its γ-graph is at most n/2 in the single vertex replacement adjacency model, whereas in the slide adjacency model, it is at most 2(n − 1)/3. Our proof is constructive, leading to a simple linear-time algorithm for determining...
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Regularity of weak solutions for aclass of elliptic PDEs in Orlicz-Sobolev spaces
PublikacjaWe consider the elliptic partial differential equation in the divergence form $$-\div(\nabla G(\nabla u(x))) t + F_u (x, u(x)) = 0,$$ where $G$ is a convex, anisotropic function satisfying certain growth and ellipticity conditions We prove that weak solutions in $W^{1,G}$ are in fact of class $W^{2,2}_{loc}\cap W^{1,\infty}_{loc}$.
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Relatively high-Seebeck thermoelectric cells containing ionic liquids supplemented by cobalt redox couple
PublikacjaMeanwhile no general and reliable equation determining the Seebeck coefficient (S e ) and involving electro-chemical reaction effects was derived for solutions. We reported the database of 15,000 ionic liquids supplemented by three different redox couple systems: 0.01 mol/l Co 3+/2+ (bpy) 3 , 0.01 mol/l I 3-/3I- and 0.2 mol/l 3- /3I- , and the corresponding estimated Seebeck coefficients. We also reported methods for estimating...
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Rigorous numerics for critical orbits in the quadratic family
PublikacjaWe develop algorithms and techniques to compute rigorous bounds for finite pieces of orbits of the critical points, for intervals of parameter values, in the quadratic family of one-dimensional maps fa(x)=a−x2. We illustrate the effectiveness of our approach by constructing a dynamically defined partition P of the parameter interval Ω=[1.4,2] into almost 4 million subintervals, for each of which we compute to high precision the...
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Role of methylation in electron scattering on X(CH3)4 (X = C, Si, Ge) molecules
PublikacjaTotal cross sections (TCS) for low-energy electron scattering from X(CH3)4 (where X = C, Si, Ge) molecules have been measured using linear transmission method. Present results and those obtained previously for XH4 molecules were used to determine how methylation of the target is reflected in TCS energy dependence.
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Role of methylation in electron scattering on X(CH3)4 (X= C, Si, Ge) molecules (2)
PublikacjaTo investigate how replacement of H atom with methyl group (CH3) – in tetrahedral compounds of carbon, silicon and germanium – affects electron scattering process, total cross sections (TCS) for electron scattering from C(CH3)4, Si(CH3)4 and Ge(CH3)4 molecules have been compared with data for CH4, SiH4 and GeH4 molecules. All examined data have been obtained with the same experimental setup. The shape of all discussed TCS energy...
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Role of surface recombination in perovskite solar cells at the interface of HTL/CH3NH3PbI3
PublikacjaIn order to achieve the highest performance of organometal trihalide perovskite solar cells, it is required to recognize the dominant mechanisms which play a key role in a perovskite material. In the following studies, we have focused on the interfacial recombination between the hole transporting layer (HTL) and the perovskite CH3NH3PbI3 in solar cell devices with p–i–n architecture. It has been shown that Cu:NiOx : used as HTL...
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Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison
PublikacjaWe present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photo-detachment experiments...
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RuAl6—An Endohedral Aluminide Superconductor
PublikacjaSuperconductivity is reported in an endohedral aluminide compound, RuAl6, with Tc = 1.21 K. The normalized heat capacity jump at Tc, ΔC/γTc = 1.58, confirms bulk superconductivity. The Ginzburg–Landau parameter of κ = 9.5 shows that RuAl6 is a type-II superconductor. Electronic structure calculations for RuAl6 are explored in comparison to its structural analogue ReAl6 (Tc = 0.74 K). The stability of the phases is discussed in...
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Scalable Route toward Superior Photoresponse of UV-Laser-Treated TiO2 Nanotubes
PublikacjaTitanium dioxide nanotubes gain considerable attention as a photoactive material due to chemical stability, photocorrosion resistance, or lowcost manufacturing method. This work presents scalable pulsed laser modification of TiO2 nanotubes resulting in enhanced photoactivity in a system equipped with a motorized table, which allows for modifications of both precisely selected and any-large sample area. Images obtained from scanning...
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Short-range order structure and free volume distribution in liquid bismuth: X-ray diffraction and computer simulations studies
PublikacjaThe structure of liquid bismuth was studied by X-ray diffraction and computer simulation methods. The contraction of the atomic structure within the first coordination sphere in the temperature interval of 575- 1225 K is reported. The temperature dependencies of the coordination numbers and of the free volume are analysed. On the basis of the temperature dependencies of the free volume, the temperature dependencies of viscosity...
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Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y3GaO6
PublikacjaWe have studied alkaline-earth-metal-doped Y3GaO6 as a new family of oxide-ion conductor. Solid solutions of Y3GaO6 and 2% −Ca2+-, −Sr2+-, and −Ba2+-doped Y3GaO6, i.e., Y(3−0.06)M0.06GaO6−δ (M = Ca2+, Sr2+, and Ba2+), were prepared via a conventional solid-state reaction route. X-ray Rietveld refined diffractograms of all the compositions showed the formation of an orthorhombic structure having the Cmc21 space group. Scanning electron...
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Simulations of hydro-fracking in rock mass at meso-scale using fully coupled DEM/CFD approach
PublikacjaThe paper deals with two-dimensional (2D) numerical modelling of hydro-fracking (hydraulic fracturing) in rocks at the meso-scale. A numerical model was developed to characterize the properties of fluid-driven fractures in rocks by combining the discrete element method (DEM) with computational fluid dynamics (CFD). The mechanical behaviour of the rock matrix was simulated with DEM and the behaviour of the fracturing fluid flow...
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Single crystal growth and physical properties of MCo2Al9 (M= Sr, Ba)
PublikacjaSingle crystals of SrCo2Al and BaCo2Al9 were grown using a self-flux method. A LeBail analysis of the powder X-ray diffraction patterns show that both compounds crystallize in a hexagonal (P6/mmm) crystal structure with lattice parameters: a = 7.8995(1) Å, c = 3.9159(1) Å for SrCo2Al9, and a = 7.9162(2) Å, c = 3.9702(1) Å for BaCo2Al9 aluminide. The low temperature analysis of the heat capacity measurements give a Sommerfeld...
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Soft-mode enhanced type-I superconductivity in LiPd2Ge
PublikacjaThe synthesis, crystal structure, and physical properties (magnetization, resistivity, heat capacity) in combination with theoretical calculations of the electronic structure and phonon properties are reported for intermetallic compounds LiPd2X (X = Si, Ge, and Sn). LeBail refinement of powder x-ray diffraction data confirms that all compounds belong to the Heusler family (space group Fm-3m, No. 225). The lattice parameter increases...
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Spectroscopic studies of Nb-doped tricalcium phosphate glass-ceramics prepared by sol-gel method
PublikacjaCalcium-phosphate based glasses and glass-ceramics play a crucial role in the tissue engineering development. Apart from their high biocompatibility and excellent ability to undergo varying degrees of resorbability1, they exhibit relatively high bioactivity and due to that they are commonly used as bone and dental implants. A substantial research effort is devoted to improve calcium-phosphate materials physico-chemical properties...
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Spinon excitations in the quasi-one-dimensional S=12 chain compound Cs4CuSb2Cl12
PublikacjaThe spin−1/2 Heisenberg antiferromagnetic chain is ideal for realizing one of the simplest gapless quantum spin liquids (QSLs), supporting a many-body ground state whose elementary excitations are fractional fermionic excitations called spinons. Here we report the discovery of such a one-dimensional (1D) QSL in Cs4CuSb2Cl12. Compared to previously reported S=1/2 1D chains, this material possesses a wider temperature range over...
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Structural and catalytic properties of ceria layers doped with transition metals for SOFCs fueled by biogas
PublikacjaThe aim of this paper was to investigate an influence of the nanocrystalline Ce0.8A0.2O2-δ (A = Mn, Fe, Co, Ni, Cu) materials on the direct internal reforming of biogas in SOFC. Structural analysis of fabricated compounds has been done. An in-situ analysis of a composition of outlet gases from operating SOFC was performed using FTIR spectroscopy with simultaneous electrical tests. It was found out, that type of dopant strongly...
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Structural Properties and Water Uptake of SrTi1−xFexO3−x/2−δ
PublikacjaIn this work, Fe-doped strontium titanate SrTi1−xFexO3−x/2−δ, for x = 0–1 (STFx), has been fabricated and studied. The structure and microstructure analysis showed that the Fe amount in SrTi1−xFexO3−x/2−δ has a great influence on the lattice parameter and microstructure, including the porosity and grain size. Oxygen nonstoichiometry studies performed by thermogravimetry at different atmospheres showed that the Fe-rich compositions...
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Structure and water uptake in BaLnCo2O6−δ (Ln =La, Pr, Nd, Sm, Gd, Tb and Dy)
PublikacjaThe structure of BaLnCo2O6-δ (Ln =La, Pr, Nd, Sm, Gd, Tb and Dy) was studied by the means of synchrotron radiation powder X-ray diffraction, neutron powder diffraction and Transmission Electron Microscopy (TEM), while water uptake properties were analysed with the use of thermogravimetry (TG) and water adsorption isotherms. The structure refinement revealed that the dominant phase in all compositions was orthorhombic with an ordering...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublikacjaInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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Substrate Dependence in the Formation of Au Nanoislands for Plasmonic Platform Application
PublikacjaIn this work, the influence of the various substrates on Au nanoisland formation has been studied. Nanostructures were obtained via annealing of thin Au films. In order to determine nanoisland formation mechanisms, correlation between an initial film thickness and temperature of formation, shapes, and dimensions of nanostructures was examined. For the surface morphology studies, nanograin structure, and chemical composition analysis,...
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Superconductivity in Metal-Rich Chalcogenide Ta2Se
PublikacjaThe metal–metal bond in metal-rich chalcogenide is known to exhibit various structures and interesting physical properties. Ta2Se can be obtained by both arc-melting and solid-state pellet methods. Ta2Se crystallizes a layered tetragonal structure with space group P4/nmm (No. 129; Pearson symbol tP6). Each unit cell consists of four layers of body-centered close-packing Ta atoms sandwiched between two square nets of Se atoms, forming...
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Superconductivity on a Bi Square Net in LiBi
PublikacjaWe present the crystallographic analysis, superconducting characterization and theoretical modeling of LiBi, that contains the lightest and the heaviest nonradioactive metal. The compound crystallizes in a tetragonal (CuAu-type) crystal structure with Bi square nets separated by Li planes (parameters a = 3.3636(1)Å and c = 4.2459(2) Å, c/a = 1.26). Superconducting state was studied in detail by magnetic susceptibility and heat...
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Surface diffusion and cluster formation of gold on the silicon (111)
PublikacjaPurpose: Investigation of the gold atoms behaviour on the surface of silicon by molecular dynamics simulation method. The studies were performed for the case of one, two and four atoms, as well as incomplete and complete filling of gold atoms on the silicon surface. Design/methodology/approach: Investigations were performed by the method of molecular dynamics simulation using the Large-scale Atomic/Molecular Massively Parallel...
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Sustainable energy system combined biogas-feedSolid Oxide Fuel Cell and Microalgae technology
PublikacjaIn the new frontier of energy and environmental safety, new efficient and clean safe energy conversion systems are required. In this sense, the present work is framed within the context of Circular Economy and proposes a multidisciplinary study for the development of more efficient, economically viable and non-polluting energy conversion systems, based on the synergetic combination of different technologies: fuel cells, biofuels,...
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Synergy between AgInS2 quantum dots and ZnO nanopyramids for photocatalytic hydrogen evolution and phenol degradation
PublikacjaDespite the unique properties of single semiconductor nanomaterials and quantum dots, poor photocatalytic activity has characterized them and the fabrication of nanocomposites has become necessary to enhance their photocatalytic performance. Thus, AgInS2 quantum dots (AIS QDs, 4.0±1.6 nm), have been successfully prepared and loaded onto ZnO nanopyramids (ZnO NPy). The effect of the nominal amount of AIS QDs decorating ZnO NPy on...
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Synthesis and hydrogen evolving catalysis of a panchromatic photochemical molecular device
PublikacjaA dinuclear hydrogen evolution photocatalyst [(tbbpy)2Os(tpphz)PtI2](PF6)2 (tbbpy = 4,4′-tert-butyl-2,2′-bipyridine; tpphz = tetrapyrido[3,2-a:2′,3′-c:2′′,3′′-h:2′′′,3′′′-j]phenazine) is synthesized in order to make use of the broader range of visible light absorption mitigated by the osmium center. In a first step, the activity of the complex for hydrogen evolution is investigated by evaluating the role of different electron donors...
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Synthesis of CoFe2O4 Nanoparticles: The Effect of Ionic Strength, Concentration, and Precursor Type on Morphology and Magnetic Properties
PublikacjaThe present study highlights the effect of metal precursor types (SO4 2¯, Cl¯, and NO3¯), their concentration, and the influence of ionic strength of reaction environment on the morphology, surface, and magnetic properties of CoFe2O4 particles. The magnetic nanoparticles were obtained by chemical coprecipitation in alkaline medium at increasing metal concentration in the range of 0.0425 mol·dm-3 to 0.17 mol·dm-3 and calcination...
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Synthesis, structural characterization, and thermal properties of Ca‐ and La‐doped soda‐lime glasses by laser melting
PublikacjaLaser melting techniques have been used in the preparation of unconventional glass compositions with high melting temperatures. Thus, we wanted to test the feasibility of using a CO2 laser in the preparation of nitrogen-rich oxynitride glasses and nitride silicate glasses. Melting from oxides and metallic raw materials, we wanted to study first glass formation and possible evaporation losses of the glass components. Two glass series...
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Synthesis, structure and physical properties of new intermetallic spin glass-like compounds RE2PdGe3 (RE = Tb and Dy)
PublikacjaNew intermetallic compounds Tb2Pd1.25Ge2.75 and Dy2Pd1.25Ge2.75 have been synthesized using the arc-melting method. The crystallographic structure and magnetic, electronic transport, and thermal properties are reported. The crystal structure obtained from powder x-ray diffraction analysis suggests that these compounds crystallize in the AlB2-type structure (space group P6/mmm, no. 191) with lattice parameters a = 4.228 53(5)/4.230 54...
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Systematic Water Uptake Energetics of Yttrium-Doped Barium Zirconate—A High Resolution Thermochemical Study
PublikacjaA combination of surface area analyzer and microcalorimetry was employed to investigate the in situ water uptake energetics and the mechanism of proton incorporation in yttrium-doped barium zirconate in the temperature range 200–400 °C. The BaZr1–xYxO3 solid solutions are made with variable yttrium content (x = 10, 20, and 30 mol %) by a controlled oxidant-peroxo synthesis method. The water uptake increases as the partial pressure...
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The Effect of AgInS2, SnS, CuS2, Bi2S3 Quantum Dots on the Surface Properties and Photocatalytic Activity of QDs-Sensitized TiO2 Composite
PublikacjaThe eect of type (AgInS2, SnS, CuS2, Bi2S3) and amount (5, 10, 15 wt%) of quantum dots (QDs) on the surface properties and photocatalytic activity of QDs-sensitized TiO2 composite, was investigated. AgInS2, SnS, CuS2, Bi2S3 QDs were obtained by hot-injection, sonochemical, microwave, and hot-injection method, respectively. To characterize of as-prepared samples high-resolution transmission electron microscopy (HRTEM), scanning...
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The Effect of Laser Re-Solidification on Microstructure and Photo-Electrochemical Properties of Fe-Decorated TiO2 Nanotubes
PublikacjaFossil fuels became increasingly unpleasant energy source due to their negative impact on the environment; thus, attractiveness of renewable, and especially solar energy, is growing worldwide. Among others, the research is focused on smart combination of simple compounds towards formation of the photoactive materials. Following that, our work concerns the optimized manipulation of laser light coupled with the iron sputtering to...
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The effect of morphology and crystalline structure of Mo/MoO3 layers on photocatalytic degradation of water organic pollutants
PublikacjaMolybdenum oxide layers were formed by anodization of the Mo metallic foil in a water/ethylene glycol-based electrolyte containing fluoride ions. The as-prepared, amorphous samples were annealed in air at different temperatures in a range from 100 �C to 700 �C. The crystal phase and morphology of anodized and annealed MoO3 layers were investigated using X-ray diffraction, Raman spectroscopy, and scanning electron microscopy. The...
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The geometry of free-standing titania nanotubes as a critical factor controlling their optical and photoelectrochemical performance
PublikacjaTitanium dioxide nanotubes are regarded as one of the most important functional materials and due to their unique electronic properties, chemical stability and photocorrosion resistance, they find applications in, for example, highly efficient photocatalysis or perovskite solar cells. Nevertheless, modification of TiO2 nanotubes is required to overcome their main drawback, i.e. large energy bandgap (>3.2 eV) limiting their ability...
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The In-Depth Studies of Pulsed UV Laser-Modified TiO2 Nanotubes: The Influence of Geometry, Crystallinity, and Processing Parameters
PublikacjaThe laser processing of the titania nanotubes has been investigated in terms of morphology, structure, and optical properties of the obtained material. The length of the nanotubes and crystallinity, as well as the atmosphere of the laser treatment, were taken into account. The degree of changes of the initial geometry of nanotubes were checked by means of scanning electron microscopy, which visualizes both the surface and the cross-section....
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The influence of the Cu2O deposition method on the structure, morphology and photoresponse of the ordered TiO2NTs/Cu2O heterojunction
PublikacjaThe increased interest in highly ordered titania structures exhibiting tubular shape that could be directly formed onto the stable substrate is related with the intensive research on their modification enabling absorption of light within the wide solar spectrum and its further conversion into electric or chemical energy. Among others, formation of uniform 3D heterojunctions based on the TiO2 nanotubes attracts attention since porous...
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The Influence of the Electrodeposition Parameters on the Properties of Mn-Co-Based Nanofilms as Anode Materials for Alkaline Electrolysers
PublikacjaIn this work, the influence of the synthesis conditions on the structure, morphology, and electrocatalytic performance for the oxygen evolution reaction (OER) of Mn-Co-based films is studied. For this purpose, Mn-Co nanofilm is electrochemically synthesised in a one-step process on nickel foam in the presence of metal nitrates without any additives. The possible mechanism of the synthesis is proposed. The morphology and structure...
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The influence of thermal treatment on electrocatalytic properties of Mn-Co nanofilms on nickel foam toward oxygen evolution reaction activity
PublikacjaThis work evaluates electrodeposited and differently treated Mn-Co catalysts for their oxygen evolution reaction activity. Catalysts are evaluated in the as-deposited and heat treated state: after 350 C and 600 C. Results show that the highest electrochemical activity is obtained for the as-deposited Mn-Co oxyhydroxide, which possibly possess a layered double hydroxide structure. After the heat treatment process, especially after...
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The new silica-based coated SPME fiber as universal support for the confinement of ionic liquid as an extraction medium
PublikacjaThe new silica-based SPME fiber coating is reported for the first time as universal support purposed to confinement of ionic liquid as an extraction medium. Fiber coating was prepared by the sol-gel process, using potassium silicate (K2SiO3) as a precursor and dimethylformamide (DMF) as a pore-forming medium. The concept of synthesis assumes obtaining a solid porous material on the surface of the glass rod and, being characterized...
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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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The Palais–Smale condition for the Hamiltonian action on a mixed regularity space of loops in cotangent bundles and applications
PublikacjaWe show that the Hamiltonian action satisfies the Palais-Smale condition over a “mixed regular- ity” space of loops in cotangent bundles, namely the space of loops with regularity H^s, s ∈ (1/2, 1), in the baseand H^{1−s} in the fiber direction. As an application, we give a simplified proof of a theorem of Hofer-Viterbo on the existence of closed characteristic leaves for certain contact type hypersufaces in cotangent bundles.
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The pulsed laser ablation synthesis of colloidal iron oxide nanoparticles for the enhancement of TiO2 nanotubes photo-activity
PublikacjaThe rapid, only a few minutes long synthesis of FeO, Fe3O4, and Fe2O3nanoparticles mixture utilizing the pulsedlaser ablation using simply pure iron target and water was demonstrated. The size and crystal phase of Fe-basedNPs were characterized using DLS and HR-TEM techniques, respectively. The metastable suspension of FeO,Fe3O4, and Fe2O3nanoparticles was used to the decoration of anodized TiO2nanotubes (TiO2-NTs) by means ofthe...
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The Quantum Efficiency Roll-Off Effect in Near-Infrared Organic Electroluminescent Devices with Iridium Complexes Emitters
PublikacjaThe electroluminescence quantum efficiency roll-off in iridium(III)-based complexes, namely Ir(iqbt)2(dpm) and Ir(iqbt)3(iqbt=1 (benzo[b]thiophen-2-yl)-isoquinolinate, dpm=2,2,6,6-tetramethyl-3,5-heptanedionate) utilized as near-infrared emitters in organic light emitting diodes with remarkable external quantum efficiencies, up to circa 3%, 1.5% and 1%, are measured and analyzed. With a 5–6 weight % of emitters embedded...
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The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
PublikacjaPreorganization of large, directionally oriented, electric fields inside protein active sites has been proposed as a crucial contributor to catalytic mechanism in many enzymes, and it may be efficiently investigated at the atomistic level with molecular dynamics simulations. Here, we evaluate the ability of the AMOEBA polarizable force field, as well as the additive Amber ff14SB and Charmm C36m models, to describe the electric...
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Theoretical and experimental study on scattering of low-energy electrons by dimethyl and diethyl ethers
PublikacjaWe report a joint theoretical and experimental investigation on low-energy electron scattering by dimethyl and diethyl ethers. The experimental elastic differential cross sections were measured at impact energies from 1 eV up to 30 eV and scattering angle range of 10◦ to 130◦. Theoretical elastic differential, integral and momentum-transfer cross sections are calculated at impact energies up to 30 eV, employing the Schwinger multichannel...
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Thermally tuneable optical and electrochemical properties of Au-Cu nanomosaic formed over the host titanium dimples
PublikacjaAu-Cu nanostructures offer unique optical and catalytic properties unlike the monometallic ones resulting from the specific interaction. Among others, they have the ability to exhibit surface plasmon resonance, electrochemical activity towards the oxygen and hydrogen evolution reaction (OER, HER) as well as improved photoresponse in relation to monometalic but those properties depend highly on the substrate where bimetallic structures...
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Topological degree for equivariant gradient perturbations of an unbounded self-adjoint operator in Hilbert space
PublikacjaWe present a version of the equivariant gradient degree defined for equivariant gradient perturbations of an equivariant unbounded self-adjoint operator with purely discrete spectrum in Hilbert space. Two possible applications are discussed.