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- Publikacje 1820 wyników po odfiltrowaniu
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Wyniki wyszukiwania dla: biomolecular interactions
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Development of a simulation model of the activities of a transport and forwarding enterprise in the organization of international road cargo transportation
PublikacjaThe object of this study is the process of planning the work of a transport and forwarding company when serving different categories of customers who need organizational support for the delivery of goods by road transport in international traffic. The solved problem is due to the need to devise recommendations for organizing the work of forwarders when interacting with customers of transport and forwarding services that export...
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Molecular Targets for Anticandidal Chemotherapy
PublikacjaA relatively small number of anticandidal chemotherapeutics used in clinical practice is at least in part consequence of a limited number of their molecular targets: ergosterol in the membrane, lanosterol demethylase, b(1!3) glucan synthase, and DNA/RNA biosynthesis. Much more potential novel targets have been revealed by the comparative genomic studies identifying essential genes unique for Candida albicans or resulted from recognition...
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Silica In Silico: A Molecular Dynamics Characterization of the Early Stages of Protein Embedding for Atom Probe Tomography
PublikacjaA novel procedure for the application of atom probe tomography (APT) to the structural analysis of biological systems, has been recently proposed, whereby the specimen is embedded by a silica matrix and ablated by a pulsed laser source. Such a technique, requires that the silica primer be properly inert and bio-compatible, keeping the native structural features of the system at hand, while condensing into an amorphous, glass-like...
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Inter Applied Chemistry Programme 5 Intorduction to hazard assessment of chemicals Marta Markiewicz
Kursy OnlineInter Applied Chemistry Programme 5 Intorduction to hazard assessment of chemicals Marta Markiewicz Marta Markiewicz obtained a Master’s degree in Biotechnological Engineering in 2007 from Koszalin University of Technology with the thesis focusing on recovery of native proteins from industrial waste streams using preparative ion-exchange chromatography. Subsequently she obtained a PhD in Technical Science (2012) from Gdańsk...
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New 3D printable filaments with nanodiamonds, physicochemical additives characteristics and electrochemical activity
Dane BadawczeThis dataset contains the physicochemical analyses (XRD, Raman spectroscopy, BET analyses) and electrochemical analyses (CV, EIS) for a new 3D-printable composite has been developed dedicated to electroanalytical applications. Two types of diamondised nanocarbons - detonation nanodiamonds (DNDs) and boron-doped carbon nanowalls (BCNWs) - were added...
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Kowale 2017 - video data - pedestrian, bicycles, vehicles
Dane BadawczeKowale 2017 - video data - pedestrian, bicycles, vehicles
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Złocieniec 2021- video data - pedestrian, bicycles, vehicles
Dane BadawczeZłocieniec 2021- video data - pedestrian, bicycles, vehicles
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublikacjaMonocrystals of dinuclear 1,4-bis(3-aminopropyl)piperazine-�4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-�S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(�-BAPP)], 1, and polynuclear catena-poly[[bis- (tri-tert-butoxysilanethiolato-�S)cadmium(II)]-�-1,4-bis(3-aminopropyl)piperazine-�2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(�-BAPP)]n, 2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublikacjaMonocrystals of dinuclear -1,4-bis(3-aminopropyl)piperazine-4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(-BAPP)], 1, and polynuclear catena-poly[[bis-(tri-tert-butoxysilanethiolato-S)cadmium(II)]--1,4-bis(3-aminopropyl)piperazine-2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(-BAPP)]n,2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Fabrication of exfoliated graphite reinforced silicone rubber composites - Mechanical, tribological and dielectric properties
PublikacjaThe effect of exfoliated graphite (EG) on the mechanical, tribological and dielectric properties of the silicone rubber (QM) composites has been systematically investigated and analysed. Morphological analysis of the composites helps to understand the interfacial interaction between the filler and the rubber matrix as well as wear mechanism respectively. An enhancement in the mechanical, tribological and dielectric properties was...
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Fabrication of exfoliated graphite reinforced silicone rubber composites - Mechanical, tribological and dielectric properties
PublikacjaThe effect of exfoliated graphite (EG) on the mechanical, tribological and dielectric properties of the silicone rubber (QM) composites has been systematically investigated and analysed. Morphological analysis of the composites helps to understand the interfacial interaction between the filler and the rubber matrix as well as wear mechanism respectively. An enhancement in the mechanical, tribological and dielectric properties was...
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Quasirelativistic potential energy curves of NaRb dimer
Dane BadawczeThis data presents potential energy curves of NaRb dimer, that include spin-orbit interaction, in Hund's case (c). Calculated using Born-Oppenheimer approximation with relativistic effects included via large spin-orbit effective core potentials. Custom basis sets, core polarization potentials and MRCI method are used to accurately describe electron...
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Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations
PublikacjaFourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopies were applied to characterize and compare the chemical shifts in the polyphenols’ regions of some fruit wines. The obtained results showed that FTIR spectra (1800–900 cm−1) and 1H NMR (δ 6.5–9.3 ppm) of different fruit wines can be used as main indices of the year of vintage and quality of fruit wines. In addition to the classical determination...
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Genotoxicity of selected pharmaceuticals, their binary mixtures, and varying environmental conditions – study with human adenocarcinoma cancer HT29 cell line
PublikacjaPharmaceutical residues are present in the environment in mixtures and their adverse effects may also result from interactions that occur between compounds. Studies presented in this work focus on genotoxicity of pharmaceuticals from different therapeutic groups in mixtures and in individual solutions impacted with different environmental conditions assessed using comet assay (alkaline approach). Binary mixtures of pharmaceuticals...
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First deep eutectic solvent-based (DES) stationary phase for gas chromatography and future perspectives for DES application in separation techniques
PublikacjaThe paper presents the first application of deep eutectic solvents (DES) as stationary phases for gas chromatography. DES obtained by mixing tetrabutylammonium chloride (TBAC) as a hydrogen bond acceptor (HBA) with heptadecanoic acid being a hydrogen bond donor (HBD) in a mole ratio of HBA:HBD equal to 1:2 was characterized by its ability to separate volatile organic compounds (VOCs). The Rohrschneider – McReynolds constants determined...
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Measurements of Activity Coefficients at Infinite Dilution for Organic Solutes in the Ionic Liquids N-Ethyl- and N-Octyl-N-methylmorpholinium Bis(trifluoromethanesulfonyl)imide. A Useful Tool for Solvent Selection
PublikacjaIn recent years, many papers describing ionic liquids (IL) as promising solvents in separation techniques have been published. The conscious choice of appropriate ionic liquid as absorption media in effective extraction of selected types of analytes requires deeper understanding of the analyte−IL interactions. Therefore, intensive research is conducted to determine the values of activity coefficient at infinite dilution, which...
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Ab initio chemical kinetics of Isopropyl acetate oxidation with OH radicals
PublikacjaGlobal reactivity descriptors of isopropyl acetate (IPA) and thermo-kinetic aspects of its oxidation via OH radicals have been studied. Transition state theory (TST) was utilized to estimate the bimolecular rate constants. Ten oxidation pathways have been investigated, and all of them are exothermic. The potential energy diagram has been sketched using different pre- and post-reactive complexes for all reaction pathways. Rate coefficient...
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublikacjaDensity 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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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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Specific Binding of Cholesterol to the Amyloid Precursor Protein: Structure of the Complex and Driving Forces Characterized in Molecular Detail
PublikacjaC99 is the C-terminal membrane-bound fragment of the amyloid precursor protein that is cleaved by γ-secretase to release Aβ peptides, the hallmark of Alzheimer’s disease (AD). Specific interactions of C99 with cholesterol have been proposed to underlie the recognized role of cholesterol in promoting amyloidogenesis. By using molecular dynamics simulations, we studied cholesterol binding to C99 in a lipid bilayer. We determined...
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Copper(II) complexes of 7-amino-2-methylchromone and 7-aminoflavone: Magneto-structural, spectroscopic and DFT characterization
PublikacjaFour 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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Polydopamine Biomaterials for Skin Regeneration
PublikacjaDesigning biomaterials capable of biomimicking wound healing and skin regeneration has been receiving increasing attention recently. Some biopolymers behave similarly to the extracellular matrix (ECM), supporting biointerfacial adhesion and intrinsic cellular interactions. Polydopamine (PDA) is a natural bioadhesive and bioactive polymer that endows high chemical versatility, making it an exciting candidate for a wide range of...
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Starogard Gdański 2019, Pomorska – Aleja Jana Pawła II street - video data - pedestrian, bicycles, vehicles
Dane BadawczeThe data contain video traffic data (pedestrian, cyclists, vehicles) registered at aleja Jana Pawła II street. Date 13.06.2019, 6:00-18:00. The video camera was installed around intersections at Pomorska and Aleja Jana Pawła II street. Camera was mounted on 7-meter-high mast.
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Gaze tracking in multi-display environment
PublikacjaThis paper presents the basic ideas of eye and gaze tracking in multiple-display environment. The algorithm for display detection and identification is described as well as the rules for gaze interaction in multi display environment. The core of the method is to use special LED markers and eye and scene tracking glasses. Scene tracking camera registers markers position which is then represented as a cloud of points. Analyzing the...
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Correlation between charge density waves and antiferromagnetism in Nd1−xGdxNiC2 solid solutions
PublikacjaWe report a study on the evolution of a charge density wave and antiferromagnetism in the series of the polycrystalline solid solution Nd1−xGdxNiC2 (0 _ x _ 1) by means of magnetic and transport properties measurements. The experimental results reveal the violation of the de Gennes law and a strong correlation between the Peierls, Néel, and Curie-Weiss temperatures, which strongly suggests a cooperative interaction between the...
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On Non-holonomic Boundary Conditions within the Nonlinear Cosserat Continuum
PublikacjaWithin the framework of the nonlinear micropolar elastic continuum we discuss non-holonomic kinematic boundary conditions. By non-holonomic boundary conditions we mean linear relations between virtual displacements and virtual rotations given on the boundary. Such boundary conditions can be used for modelling of complex material interactions in the vicinity of the boundaries and interfaces.
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Starogard Gdański 2019, Aleja Niepodległości, Pomorska and Mikołaja Kopernika street - video data - pedestrian, bicycles, vehicles.
Dane BadawczeThe data contain video traffic data (pedestrian, cyclists, vehicles) registered at Aleja Niepodległości street. Date 13.06.2019, 6:00-18:00. The video camera was installed around intersections at Aleja Niepodległości – Galeria Neptun street and Pomorska – Mikołaja Kopernika street. Camera was mounted on 7-meter-high mast.
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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublikacjaIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
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CENTRAL-FORCE DECOMPOSITION OF THE TERSOFF POTENTIAL
PublikacjaCentral forces play important role in the analysis of results obtained with particle simulation methods, since they allow evaluating stress fields. In this work we derive expressions for a central-force decompositon of the Tersoff potential, which is often used to describe interatomic interactions in covalently bonded materials. We simplify the obtained expressions and discuss their properties.
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Elastic waves in the railroad track substructures and its surroundings analyzed with non-classical operational methods
PublikacjaWe analyze the propagation of the waves generated by the rolling stock and the interaction of those waves on the medium and its surroundings. We use non-classical operational methods for monitoring construction of the railway infrastructure and for noise damping.
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Chitosan-based electrospun nanofibers for encapsulating food bioactive ingredients: A review
PublikacjaToday, society has been more aware of healthy food products and related items containing bioactive compounds, which potentially contribute to human health. Unfortunately, the long-term stability and bioactivity of biologically active compounds against environmental factors compromise their target and effective action. In this way, lab-designed vehicles, such as nanoparticles and nanofibers, provide enough properties for their preservation...
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The influence of image masks definition onsegmentation results of histopathological imagesusing convolutional neural network
PublikacjaAbstract—In the era of collecting large amounts of tissue materials, assisting the work of histopathologists with various electronic and information IT tools is an undeniable fact. The traditional interaction between a human pathologist and the glass slide is changing to interaction between an AI pathologist with a whole slide images. One of the important tasks is the segmentation of objects (e.g. cells) in such images. In this...
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Stargard 2021- video data - pedestrian, bicycles, vehicles
Dane BadawczeStargard 2021- video data - pedestrian, bicycles, vehicles
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Kolbudy 2021 W- video data - pedestrian, bicycles, vehicles
Dane BadawczeKolbudy 2021 W - video data - pedestrian, bicycles, vehicles
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DK22-DK91 Bałdowo 2018 - video data
Dane BadawczeDK22-DK91 Bałdowo 2018 - video data
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Pounding between Inelastic Three-Storey Buildings under Seismic Excitations
PublikacjaStructural interactions between adjacent, insufficiently separated buildings have been repeatedly observed during damaging ground motions. This phenomenon, known as the structural pounding, may result in substantial damage or even total collapse of structures. The aim of the present paper is to show the results of the nonlinear numerical analysis focused on pounding between inelastic three-storey buildings under seismic excitations....
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New uranium(vi) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
PublikacjaThe 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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Sociology of Space
Kursy OnlineThe course is aimed at discussing the significance of the city as a topic of sociological analysis. During the seminar students will discuss the relation between sociology, architecture and space. Moreover, the debate will touch on the field of culture and its role in (re)creating and (re)constructing space. Discussions will also be related to the aspect of interactions in time and space. Contemporary dilemmas and challenges in...
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Recent Advances in Polymer Nanocomposites: Unveiling the Frontier of Shape Memory and Self-Healing Properties—A Comprehensive Review
PublikacjaShape memory and self-healing polymer nanocomposites have attracted considerable attention due to their modifiable properties and promising applications. The incorporation of nanomaterials (polypyrrole, carboxyl methyl cellulose, carbon nanotubes, titania nanotubes, graphene, graphene oxide, mesoporous silica) into these polymers has significantly enhanced their performance, opening up new avenues for diverse applications. The...
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Emulsification alters simulated gastrointestinal proteolysis of β-casein and β-lactoglobulin
PublikacjaWe have studied the effect of the adsorption of milk proteins at the oil-water interface on their digestibility in simulated gastrointestinal environment. The investigations aimed to characterize how both the breakdown of the adsorbed proteins and the interactions with physiological surfactants, phosphatidylcholine (PC) and bile salts (BS), influence structural transformations of model, protein-stabilized food emulsions in the...
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Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublikacjaUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
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The Third Sector in the Universities’ Third Mission
PublikacjaThe interactions between the today’s university and its environment, as part of the university’s social responsibility, have been subject to many scientific papers. Their authors typically focus on interdependencies between universities, the state and the market. What is lacking are publications related to the interactions between universities and third sector organisations, and more broadly – a civil society, that may play an...
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SDGs implementation, their synergies, and trade-offs in EU countries – Sensitivity analysis-based approach
PublikacjaSustainable development is one of the most urgent challenges facing humanity. Its basic principle is to improve people’s well-being and maintain it over time. In 2015, the United Nations approved 17 sustainable development goals (SDGs) to ensure a better and sustainable future for all, balancing economic, social and environmental development. SDGs create an ‘indivisible whole’; thus, examining their interactions is crucial. Our...
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Modelling of Curvature of the Railway Track Geometrical Layout Using Particle Swarm Optimization
PublikacjaA method of railway track geometrical layout design, based on application of cubic C-Bezier curves for describing the layout curvature is presented in the article. The control points of a cubic C-Bezier curve are obtained in an optimization process carried out using Particle Swarm Optimization algorithm. The optimization criteria are based on the evaluation of the dynamic interactions and satisfaction of geometrical design requirements.
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Electronic transition dipole moment functions of the first singlet Delta gerade and first triplet Delta ungerade states of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the first singlet Delta gerade (1sDg) and first triplet Delta ungerade (1tDu) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the second triplet Sigma ungerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the second triplet Sigma ungerade plus (2tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the second singlet Sigma ungerade plus and second triplet Sigma gerade plus states of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma ungerade plus (2sSu+) and second triplet Sigma gerade plus (2tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the third singlet Sigma gerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma gerade plus (3sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Sigma ungerade plus and first triplet Sigma gerade plus states of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma ungerade plus (1sSu+) and first triplet Sigma gerade plus (1tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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Electronic transition dipole moment functions of the third triplet Sigma ungerade plus state of the Lithium dimer
Dane BadawczeElectronic transition dipole moment functions (ETDMF) of the third triplet Sigma ungerade plus (3tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...