21. Structural phases of ordered FePcnanochains selfassembled on Au(110)Betti Maria Grazia, Pierluigi Gargiani, Carlo Mariani, Roberto Biagi, Jun Fujii, Giorgio Rossi, Andrea Resta, Stefano Fabris, Sara Fortuna, Xavier Torrelles, Manvendra Kumar, Maddalena Pedio, 2012, original scientific article Abstract: Ironphthalocyanine molecules deposited on the Au(110) reconstructed channels assemble into onedimensional molecular chains, whose spatial distribution evolves into different structural phases at increasing molecular density. The plasticity of the Au channels first induces an ordered phase with a 5×5 symmetry, followed by a second longrange ordered structure composed by denser chains with a 5×7 periodicity with respect to the bare Au surface, as observed in the lowenergy electrondiffraction (LEED) and grazing incidence Xray diffraction (GIXRD) patterns. The geometry of the FePc molecular assemblies in the Au nanorails is determined by scanning tunneling microscopy (STM). For the 5×7 phases, the GIXRD analysis identifies a “43” rows profile along the [001] direction in the Au surface and an ontop FePc adsorption site, further confirmed by density functional theory (DFT) calculations. The latter also reveals the electronic mixing of the interface states. The chain assembly is driven by the molecule–molecule interaction and the chains interact with the Au nanorails via the central metal atom, while the chain–chain distance in the different structural phases is primarily driven by the plasticity of the Au surface. Found in: ključnih besedah Summary of found: ...adsorption site, further confirmed by density functional theory (DFT) calculations. The latter also reveals the... Keywords: STM, LEED, DFT, density functional theory, phthalocyanine, Au(110), gold, surface Published: 13.10.2016; Views: 3184; Downloads: 0 Fulltext (1,33 MB) 
22. Spin and orbital configuration of metal phthalocyanine chains assembled on the Au(110) surfaceGargiani Pierluigi, Giorgio Rossi, Roberto Biagi, Valdis Corradini, Maddalena Pedio, Sara Fortuna, Arrigo Calzolari, Stefano Fabris, Julio Criginski Cezar, N. B. Brookes, Maria Grazia Betti, 2013, original scientific article Abstract: The spin and orbital configuration of magnetic metal phthalocyanines (MPcs) deposited on metallic substrates are strongly influenced by the rehybridization of the molecular states with the underlying metal. FePc, CoPc, and CuPc isolated molecules are archetypal systems to investigate the interrelationship between magnetic moments and orbital symmetry after deposition on a metallic substrate. MPcs form longrange ordered chains selfassembled along the reconstructed channels of the Au(110) surface. Xray magnetic circular dichroism from the L2,3 absorption edges of Fe, Co, and Cu shows that the orbital and spin configuration are strongly modified upon adsorption on the Au(110) surface if the orbitals responsible of the magnetic moment are involved in the interaction process. The magnetic moment for a single layer of molecular chains is completely quenched for the CoPc molecules, fully preserved for the CuPc and reduced for the FePc ones. The modified magnetic configuration is confined to the very interface layer, i.e., to the MPc molecules bound to the metal substrate up to the compact packing of the single layer. The different response can be rationalized in terms of the symmetry/orientation of the metalion d states interacting with the substrate states, as indicated by density functional theory calculations in agreement with experimental findings. Found in: ključnih besedah Summary of found: ...substrate states, as indicated by density functional theory calculations in agreement with experimental findings.... Keywords: phthalocyanine, Au(110), gold, selfassembly, pattern, configuration, density functional theory, DFT, CuPc, FePc Published: 12.10.2016; Views: 3026; Downloads: 0 Fulltext (1,73 MB) 
23. Phase behaviour of selfassembled monolayers controlled by tuning physisorbed and chemisorbed states: a latticemodel viewSara Fortuna, David L. Cheung, Karen Johnston, 2016, original scientific article Abstract: The selfassembly of molecules on surfaces into 2D structures is important for the bottomup fabrication of functional nanomaterials, and the selfassembledstructure depends on the interplay between moleculemolecule interactions and moleculesurface interactions. Halogenated benzene derivatives on platinum have been shown to have two distinct adsorption states: a physisorbed state and a chemisorbed state, and the interplay between the two can be expected to have a profound effect on the selfassembly and phase behaviour of these systems. We developed a lattice model that explicitly includes both adsorption states, with representative interactions parameterised using density functional theory calculations. This model was used in Monte Carlo simulations to investigate pattern formation of hexahalogenated benzene molecules on the platinumsurface. Molecules that prefer the physisorbed state were found to selfassemble with ease, depending on the interactions between physisorbed molecules. In contrast, molecules that preferentially chemisorb tend to get arrested in disordered phases. However, changing the interactions between chemisorbed and physisorbed molecules affects the phase behaviour. We propose functionalising molecules in order to tune their adsorption states, as an innovative way to control monolayer structure, leading to a promising avenue for directed assembly of novel 2D structures. Found in: ključnih besedah Summary of found: ...with representative interactions parameterised using density functional theory calculations. This model was used in Monte... Keywords: lattice model, hexagonal lattice, Monte Carlo, DFT, density functional theory, benzene, physisorption, chemisorption, halogenated Published: 11.10.2016; Views: 2977; Downloads: 0 Fulltext (5,75 MB) 
24. Oxalic acid adsorption states on the clean Cu(110) surfaceSara Fortuna, 2016, original scientific article Abstract: Carboxylic acids are known to assume a variety of configurations on metallic surfaces. In particular oxalic acid on the Cu(110) surface has been proposed to assume a number of upright configurations. Here we explore with DFT calculations the possible structures that oxalic acid can form on copper 110 at different protonation states, with particular attention at the possibility of forming structures composed of vertically standing molecules. In its fully protonated form it is capable of anchoring itself on the surface thanks to one of its hydrogenfree oxygens. We show the monodeprotonated upright molecule with two oxygens anchoring it on the surface to be the lowest energy conformation of a single oxalic molecules on the Cu(110) surface. We further show that it is possible for this configuration to form dense hexagonally arranged patterns in the unlikely scenario in which adatoms are not involved. Found in: ključnih besedah Summary of found: ...oxalate, cu(110), copper, surface, adsorption, density functional theory, DFT... Keywords: oxalic acid, oxalate, cu(110), copper, surface, adsorption, density functional theory, DFT Published: 11.10.2016; Views: 2807; Downloads: 0 Fulltext (1,21 MB) 
25. Thermal Lens Spectrometry and Microscopy Analytical Chemist’s ApproachMladen Franko, unpublished invited conference lecture Abstract: This lecture introduces the basic concepts and recent progres in theory, instrumentation and applications of thermal lens spectrometry, thermal lens microscopy and their utilization for highly sensitive, and high throughput detection in liquid chromatography, flow injectionanalysis in microfluidic systems. Found in: ključnih besedah Summary of found: ...the basic concepts and recent progres in theory, instrumentation and applications of thermal lens spectrometry,... Keywords: Thermal lens spectrometry, TLS microscopy, theory, applications Published: 01.03.2017; Views: 3139; Downloads: 1 Fulltext (17,07 MB) This document has many files! More...

26. Characterization of Mg lowindex surfaces by firstprinciplesMiha Gunde, 2017, master's thesis Abstract: In this work, three surfaces, namely, Mg(0001), Mg(10 ̄1 0) and Mg(11 ̄2 0) are investigated by means of Density Functional Theory and Generalized Gradient Approximation firstprinciple calculations. The surfaces have been characterized in terms of their interlayer distances, surface energies, Projected Density of States and Surface Core Level Shifts. Contrary to what was found in previous studies based on Density Functional TheoryLocal Density Approximation, the use of Generalized Gradient Approximation exchange correlation functional unravels the oscillatory behavior of both interlayer distances and Surface Core Level Shifts of Mg(10 ̄1 0). Moreover,
the Projected Density Of States of unreconstructed Mg(11 ̄2 0) exhibit the typical quantisation of electronic levels associated to a 2Dconfinement of a 3D nearlyfree electron gas, as observed in nanowires, and a Peierls instability along the unconfined direction. Different possible reconstructions on Mg(11 ̄2 0) have then been investigated. In particular, it is found that the
surface energy of (2X1) and (3X1) reconstructions is almost degenerate and lower than the surface energy of the unreconstructed Mg(11 ̄2 0) surface. Because of the quasidegeneracy of surface energies, Mg(11 ̄2 0) surface should be composed by a combination of all the quasi degenerate phases. Found in: ključnih besedah Summary of found: ...are investigated by means of Density Functional Theory and Generalized Gradient Approximation firstprinciple calculations. The... Keywords: Density Functional Theory, firstprinciple calculations, Mg surface, Surface CoreLevel Shift, surface relaxation, surface reconstruction Published: 04.07.2017; Views: 4145; Downloads: 2015 Fulltext (1,77 MB) 
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28. Heart rate variability and nonlinear dynamic analysis in patients with stressinduced cardiomyopathyAntonija Krstačić, Paolo Castiglioni, Dragan Gamberger, Gianfranco Parati, Goran Krstačić, Robert Steiner, 2012, original scientific article Abstract: Complexitybased analyses may quantify abnormalities in heart rate variability (HRV). The aim of this study was to investigate the clinical and prognostic significances of dynamic HRV changes in patients with stressinduced cardiomyopathy Takotsubo syndrome (TS) by means of linear and nonlinear analysis. Patients with TS were included in study after complete noninvasive and invasive cardiovascular diagnostic evaluation and compared to an age and gender matched control group of healthy subjects. Series of R–R interval and of ST–T interval values were obtained from 24h ECG recordings after digital sampling. HRV analysis was performed by ‘range rescaled analysis’ to determine the Hurst exponent, by detrended fluctuation analysis to quantify fractal longrange correlation properties, and by approximate entropy to assess timeseries predictability. Short and longterm fractalscaling exponents were significantly higher in patients with TS in acute phases, opposite to lower approximate entropy and Hurst exponent, but all variables normalized in a few weeks. Dynamic HRV analysis allows assessing changes in complexity features of HRV in TS patients during the acute stage, and to monitor recovery after treatment, thus complementing traditional ECG and clinically analysis. Found in: ključnih besedah Summary of found: ...Heart rate variability, Nonlinear dynamics, Chaos theory, Stressinduced cardiomyopathy, Takotsubo syndrome... Keywords: Heart rate variability, Nonlinear dynamics, Chaos theory, Stressinduced cardiomyopathy, Takotsubo syndrome Published: 13.07.2017; Views: 2835; Downloads: 0 Fulltext (742,92 KB) 
29. Sets of Invariant Measures and Cesaro StabilitySergey Kryzhevich, 2017, original scientific article Abstract: We take a space X of dynamical systems that could be: homeomorphisms or continuous maps of a compact metric space K or diffeomorphisms of a smooth manifold or actions of an amenable group. We demonstrate that a typical dynamical system of X is a continuity point for the set of probability invariant measures considered as a function of a map, let Y be the set of all such continuity points. As a corollary we prove that for typical dynamical systems average values of continuous functions calculated along trajectories do not drastically change if the system is perturbed. Found in: ključnih besedah Summary of found: ...ergodic theory, invariant measures, shadowing, stability, tolerance stability, topological... Keywords: ergodic theory, invariant measures, shadowing, stability, tolerance stability, topological dynamics Published: 02.10.2017; Views: 2192; Downloads: 0 Fulltext (529,51 KB) 
30. There is Faith and Faith: prosodic contrast in SerboCroatian and Slovenian verb derivationMarko Simonović, 2018, published scientific conference contribution abstract Found in: ključnih besedah Summary of found: ...Verbs, Prosody, Optimality Theory, Distributed Morphology, Faithfulness, Theme vowels, SerboCroatian, Slovenian... Keywords: Verbs, Prosody, Optimality Theory, Distributed Morphology, Faithfulness, Theme vowels, SerboCroatian, Slovenian Published: 12.06.2018; Views: 2321; Downloads: 172 Fulltext (28,54 KB) 