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Wyniki wyszukiwania dla: LiCs molecule
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The 41Σ+ electronic state of LiCs molecule
PublikacjaThe 41Σ+ state of LiCs molecule is observed experimentally for the first time. The inverted perturbation approach (IPA) method is used to derive the potential energy curve of the state from the measured spectra. The experiment is accompanied by theoretical calculations of adiabatic potentials for excited states in LiCs including 41Σ+, performed with the MOLPRO program package. The irregular shape of the 41Σ+ state potential predicted...
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MOLECULES
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Paweł Możejko dr hab.
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Adiabatic potential energy curves of the 3, 4 and 5^1Σ^+ excited states of LiCs molecule
Dane BadawczeAdiabatic potential energy curves of the 3, 4, and 5^1Σ^+ excited states have been calculated for the LiCs molecule. The results of three excited states of the symmetry Σ^+ have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
PublikacjaAb initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces...
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Two pseudopolymorphs of licl trimers with semicubane structures
PublikacjaCząsteczki tytułowych związków w ciele stałym przyjmują strukturę semikubanów - jest to pierwsza tego typu struktura dla solwatowanego chlorku litu. Jej budowę można opisać jako kuban [Li4Cl4(OPEt3)4], w którym jedna z cząsteczek LiCl została usunięta. Brak tej cząsteczki, a dokładniej mostkującego atomu Li, powoduje deformację struktury kubanu. Naroża zdeformowanego kubanu stanowią trzy atomy litu pochodzące z LiCl oraz cztery...
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On splitting of the NICS(1) magnetic aromaticity index
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Molecular Dynamics Study of the Internal Water Molecules in Vasopressin and Oxytocin Receptors
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LNCS Transactions on Computational Collective Intelligence
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Wystawa Rekurancje - Potęgometria w ICS, Gdańsk 2019
PublikacjaREKURANCJE - POTĘGOMETRIA" - Pierwsza część tytułu wystawy -"Rekurancje” oznacza "poszerzenie granic w celu intensywniejszej aktywności wewnątrz ram". Proces ten realizuje się poprzez akty artystyczne, które można postrzegać jako różnicowanie systemów interakcyjnych na linii artysta - odbiorca; określanie funkcji i celów realizacji dzieła sztuki, badanie wpływu lokalnego środowiska na metodologię i sposób realizacji dzieła sztuki,...
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Experimental and Numerical Investigation of Mechanical Properties of Lightweight Concretes (LWCs) with Various Aggregates
PublikacjaHigh requirements for the properties of construction materials and activities directed at environment protection are reasons to look for new solutions in concrete technology. This research was directed at solutions affecting the reduction of energy consumption and CO2 emissions. The use of lightweight concretes (LWCs) allows one to meet both conditions at the same time. The purpose of the research presented in this paper was to...
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The Application Of Local Indicators For Categorical Data (LICD) In The Spatial Analysis Of Economic Development
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Planar chiral dianthranilide and dithiodianthranilide molecules: optical resolution, chiroptical spectra, and molecular self-assembly.
PublikacjaChiralny planarnie diantranilid został rozdzielony na enancjomery przy użyciu chlorku (-)-(1S,4R)-kamfanoilu. Konfigurację absolutną (S)-enancjomeru ustalono na podstawie analizy rentgenograficznej monokryształu jego N,N'-dikamfoilopochodnej. Natomiast rozdział ditiodiantranilidu na enancjomery przeprowadzono poprzez tworzenie związków inkluzyjnych z (R,R)-1,2-diaminocykloheksanem. Otrzymanemu w ten sposób enancjomerowi przypisano...
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Potential energy curves of LiCs dimer
Dane BadawczeThis data presents potential energy curves of LiCs dimer in Hund's case (a). Calculated using Born-Oppenheimer approximation with scalar relativistic effects are included via large effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron correlation. Dataset consists of 22 potential...
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LCS efficiency methods of a mobile terminal in monitoring system applications
PublikacjaW artykule zostały zaprezentowane nowe metody lokalizowania terminala ruchomego w asynchronicznych sieciach komórkowych trzeciej generacji. Przedstawiono opis zastosowanego modelu symulacyjnego oraz wyniki badań symulacyjnych w środowisku tzw. złym miejskim.
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Pluralist View on Inequality from Luxemburg Income Study (LIS)
PublikacjaThe authors start by reviewing the history of the Luxembourg Income Study (LIS), originating from an interdisciplinary project involving economists, sociologists, and political scientists, centered on the cross-country perspective in inequality analysis. They then conduct a meta-analysis of the papers produced by scholars who have taken advantage of the data availability, showing how the theme of income/wealth inequality has been...
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Harmonization and Quality Assurance of Income and Wealth Data: The Case of LIS.
PublikacjaComparability of concepts in survey data harmonization is essential for scientific analyses. LIS – also known as the Luxembourg Income Study or LIS Cross-National Data Center in Luxembourg – acquires and harmonizes income and wealth microdata to provide the scientific community with a comparable database that is unique in the world in its growing temporal and geographic breadth. Over many decades, scholars worldwide have used the...
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MOLECULAR PHYSICS
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The application of Local Indicators for Categorical Data (LICD) to explore spatial dependence in archaeological spaces
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High-pressure spectroscopy characterisation of LiSc(WO4)2 crystals doped with trivalent chromium
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An investigation of selected monoaromatic hydrocarbons released from the surface of polystyrene lids used in coffee-to-go cups
PublikacjaA consumer trend towards the fast preparation of beverages has increased the popularity of hot beverages (especially coffee and tea) available in disposable containers called coffee-to-go cups with fitted polystyrene lids. Lids in contact with hot beverages may release low molecular weight organic compounds into the gaseous phase causing direct exposure of consumers to these compounds during drinking. The paper describes in detail...
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Analiza składu pierwiastkowego XVIII w. akwamanili przy użyciu technik spektroskopowych XRF i LIBS
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Trace analyses of gaseous products formed during heat treatment of high stage H2SO4-GICs and expanded graphite
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Synergies Afrique des Grands Lacs
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Adiabatic potential energy curves of the KRb molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...
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Transition dipole moment functions of the KRb molecule
Dane BadawczeElectronic transition dipole moment functions (TDMF) have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. TDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the transition dipole moments...
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Permanent dipole moment functions of the KRb molecule
Dane BadawczeElectronic permanent dipole moment functions (PDMF) have been calculated for the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states of the KRb molecule. PDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. All results of the permanent dipole moments have been...
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Electron Elastic Collisions with C3F6 Molecule
PublikacjaObliczono różniczkowy i scałkowany przekrój czynny na zderzenia elektronu z molekułą C3F6 w zakresie średnich i wysokich energii (50-1000eV). Obliczenia wykonano stosując metodę atomów niezależnych. Stwierdzono dobrą zgodność z wynikami oszacowanymi na podstawie eksperymentu.
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Modelowanie numeryczne spoin laserowych - wpływ modelu materiałowego na odkształcenia i naprężenia w rejonie karbu lica
PublikacjaW metalowych konstrukcjach cienkościennych kluczową rolę odgrywają połączenia, które ze względu na wymagania wytrzymałościowe podlegają szczególnej analizie. Zalecaną metodą obliczeniową jest podejście według hipotezy lokalnych naprężeń, bądź lokalnych odkształceń. Do oceny trwałości zmęczeniowej wg podejścia lokalnych naprężeń istnieje potrzeba wyznaczenia teoretycznego współczynnika koncentracji naprężeń w karbie. W ostatnim...
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Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
PublikacjaThe interaction between sertraline hydrochloride (SRT) and randomly methylated β-cyclodextrin (RM β CD) molecules have been investigated at 298.15 K under atmospheric pressure. The method used—Isothermal Titration Calorimetry (ITC) enabled to determine values of the thermodynamic functions like the enthalpy (DH), the entropy (DS) and the Gibbs free energy (DG) of binding for the examined system. Moreover, the stoichiometry coefficient...
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The effect of pressure on luminescence properties of Cr3+ ions in LiSc(WO4)2 crystals—Part I: Pressure dependent emission lineshape
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Molecular Physics Reports
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Born-Oppenheimer potential energy curves of the NaK molecule
Dane BadawczeAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...
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Linear and nonlinear Stark effect in a triangular molecule
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Electron collision with sulfuryl chloride (SO2Cl2) molecule
PublikacjaStosując liniową metodę transmisyjną zmierzono całkowite przekroje czynne (TCS) na zderzenie elektronów z drobinami SO2Cl2 w zakresie energii 0.5-150 eV. Stwierdzono obecność głębokiego minimum przy ok. 1.8 eV i szerokiego maksimum w pobliżu 9.5 eV. Przeprowadzono porównanie z dostępnymi wynikami dla innych związków zawierających grupę sulfonową.
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The effect of pressure on luminescence properties of Cr3+ ions in LiSc(WO4)2 crystals—Part II: Pressure- and temperature-dependent luminescence kinetics
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MOLECULAR PHARMACEUTICS
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Interactions of positrons with atoms and molecules
PublikacjaThe positron is the antiparticle of the electron. It has the same mass as the electron, but opposite charge. The understanding of the interactions of positrons with normal matter, like atoms and molecules, is of interest in various scientific fields, like nuclear medicine, plasma physics and astronomy. In this talk we will give a short introduction to some theoretical methods to describe the interactions of positrons with atoms...
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Potential energy surfaces of the low-lying electronic states of the Li+LiCs system
Dane BadawczeThis data presents potential energy surfaces of Li atom interacting with LiCs dimer for the ground and first excited state. They were calculated using effective core potentials and MRCI method and include relativistic effects. The interatomic distance in the dimer is kept constant and equal to experimental value of 6.931704423 bohrs (3.6681 A). Energy...
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Business continuity management framework for Industry 4.0 companies regarding dependability and security of the ICT and ICS/SCADA system
PublikacjaThis chapter addresses a business continuity management (BCM) framework for the Industry 4.0 companies including the organizational and technical solutions, regarding the dependability and security of the information and telecommunication technology (ICT), and the industrial control system (ICS) / supervisory control and data acquisition (SCADA) system. These technologies and systems play nowadays important roles in modern advanced...
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Dehydrogenation in electron-induced dissociative ionization of pyridine molecule
PublikacjaThe electron-impact dissociative ionization of pyridine has been investigated using mass spectrometry. Thirty-two well-resolved mass peaks have been identified in the cation mass spectra and assigned to the most likely ionic molecular fragments. The new sixteen ionic fragments' appearance energies have been determined, and sixteen others remeasured. The total cross-section for electron-impact ionization of pyridine has been measured...
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Theoretical study of highly-excited states of KRb molecule
PublikacjaSemi-empirical adiabatic potential energy curves of highly excited states of the KRb molecule are calculated as a function of the internuclear distance R over a wide range from 3 to 150 a0. The diatomic molecule is treated as an effective two-electron system by using the large core pseudopotentials and core polarization potentials. All calculations are performed by using the nonrelativistic CASSCF/MRCI method with accurate basis...
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Polarisation effects in low-energy positron–molecule scattering
PublikacjaThe UK molecular R-matrix method has been adapted to treat positron collisions from polyatomic targets. A simple empirical enhancement factor which corrects for the underestimation of electron–positron polarisation and correlation effects in the calculations performed with the static-plus-polarization model at low scattering energies is presented. Application of this model to positron scattering from carbon dioxide at energies...
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Cross sections for electron collision with pyridine [C5H5N] molecule
PublikacjaThe absolute grand -total cross section (TCS) for electron scattering from pyridine, C5H5N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The obtained TCS energy dependence appears to be typical for targets of high electric-dipole moment; the cross section generally decreases with rising energy, except for the 3–20 eV range, where a broad enhancement peaked near...
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MOLECULES AND CELLS
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Molecular geometry of hexachlorobenzene
Dane BadawczePresented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
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Electrical mapping of AISI 304 stainless steel subjected to intergranular corrosion performed by means of AFM-LIS in the contact mode
PublikacjaThe paper presents results of the AFM-based approach to local impedance spectroscopy (LIS) measurements performed in a 20 20 lm grid within an austenite grain–grain boundary region for sensitized AISI 304 stainless steel (SS). Maps of electrical parameters obtained on the basis of localized impedance spectra were demonstrated, presenting their changes and correlation with the sample topography. Performed research revealed significant...
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Hydrogen migration in photodissociation of the pyridine molecules
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Electron collisions with ethylene oxide molecules
PublikacjaZmierzono całkowite przekroje czynne na rozproszenie elektronów na drobinach tlenku etylenu w zakresie energii od 0.7 do 400 eV. Obliczono przekroje czynne na zderzenia sprężyste oraz przekroje czynne na jonizację. Otrzymane wyniki obliczeń są zgodne z wynikami eksperymentalnymi w pokrywającym się przedziale energii zderzenia. Wyniki uzyskane dla tlenku etylenu porównano z przekrojami czynnymi dla jego izoelektronowego odpowiednika...
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Positron Scattering and Annihilation in Organic Molecules
PublikacjaIn this paper, we address the problem of connecting positron lifetimes in liquids with collision cross sections in gases. We present the analyses of annihilation lifetime spectra of positrons in the liquid benzene, c-hexane, n-hexane, methanol and ethanol and calculations of scattering cross sections of positrons with benzene and c-hexane in the gas phase.