| 1. |
- Moiseenko, V. E., et al.
(författare)
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Stellator research at IPP KIPT : Status and prospects
- 2019
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Ingår i: PROBLEMS OF ATOMIC SCIENCE AND TECHNOLOGY. - : KHARKOV INST PHYSICS & TECHNOLOGY. - 1562-6016. ; :1, s. 3-8
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Tidskriftsartikel (refereegranskat)abstract
- Features of the recent Uragan-2M campaign are reviewed together with some theoretical advances. They include experiments with B4C limiter, studies of various 1. . . 20 kHz oscillations, development of a new in-situ diagnostics for wall conditions, i.e. the thermal desorption probe, the improved numerical model of RF plasma production in stellarators in the ion cyclotron and electron-cyclotron frequency ranges, a new positive-definite form of time-harmonic Maxwell's equations and plasma start-up studies.
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| 2. |
- Thiele, I., et al.
(författare)
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A community-driven global reconstruction of human metabolism
- 2013
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Ingår i: Nature Biotechnology. - : Springer Science and Business Media LLC. - 1087-0156 .- 1546-1696. ; 31:5, s. 419-
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Tidskriftsartikel (refereegranskat)abstract
- Multiple models of human metabolism have been reconstructed, but each represents only a subset of our knowledge. Here we describe Recon 2, a community-driven, consensus 'metabolic reconstruction', which is the most comprehensive representation of human metabolism that is applicable to computational modeling. Compared with its predecessors, the reconstruction has improved topological and functional features, including similar to 2x more reactions and similar to 1.7x more unique metabolites. Using Recon 2 we predicted changes in metabolite biomarkers for 49 inborn errors of metabolism with 77% accuracy when compared to experimental data. Mapping metabolomic data and drug information onto Recon 2 demonstrates its potential for integrating and analyzing diverse data types. Using protein expression data, we automatically generated a compendium of 65 cell type-specific models, providing a basis for manual curation or investigation of cell-specific metabolic properties. Recon 2 will facilitate many future biomedical studies and is freely available at http://humanmetabolism.org/.
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| 3. |
- Moiseyenko, Volodymyr, et al.
(författare)
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Developments for stellarator-mirror fusion-fission hybrid concept
- 2021
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Ingår i: Problems of Atomic Science and Technology, Ser. Thermonuclear Fusion. - : NRC Kurchatov Institute. - 0202-3822. ; 44:2, s. 111-117
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Tidskriftsartikel (refereegranskat)abstract
- Conceptual development activities on a stellarator-mirror-based fission-fusion hybrid system (SM hybrid) are reviewed. Intended fortransmutation of spent nuclear fuel and safe fission energy production, SM hybrid consists of a fusion neutron source and a powerful subcritical fast fission reactor core. Its fusion component is a stellarator with an embedded magnetic mirror. The stellarator allows for theconfinement of a moderately hot (1—2 keV) deuterium plasma. In the magnetic mirror, the hot sloshing tritium ions are trapped andfusion neutrons are generated. The magnetic mirror is surrounded by a fission mantle, where transmutation of minor actinides and energygeneration take place. One candidate magnetic confinement device for the SM hybrid is the advanced DRACON magnetic trap system,which, unlike the «classical» DRACON version, has one short, rather than two longer mirrors with a relatively short size of 3—6 m. Acomparative numerical analysis of collisionless losses occurring in the magnetic trap part of the single-mirror DRACON leads to a conclusion about the possibility for high-energy tritium ions to be fairly well confined in the magnetic trap area. The Uragan-2M (U-2M)stellarator is used to test the SM hybrid concept with experiment. To fit a magnetic trap into U-2M system, one of the toroidal coils hadto be switched off. A radial escape of charged particles may spontaneously give rise to a weak radial electric field, which may result inclosing the particles’ drift trajectories and thereby substantially improve their confinement. Background plasma confinement withoutdestructive instabilities is demonstrated in the stellarator-mirror regime of U-2M) operation. The sloshing ions driven by radio-frequencyheating are detected in the mirror part of the device with NPA diagnostics. A novel fission mantle design for the SM hybrid is proposed.
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| 4. |
- Aidas, Kestutis, et al.
(författare)
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The Dalton quantum chemistry program system
- 2014
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Ingår i: WIREs Computational Molecular Science. - : Wiley. - 1759-0876 .- 1759-0884. ; 4:3, s. 269-284
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Tidskriftsartikel (refereegranskat)abstract
- Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.
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| 5. |
- Berntorp, E., et al.
(författare)
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Fifth Åland Island conference on von Willebrand disease
- 2018
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Ingår i: Haemophilia. - : Wiley. - 1351-8216. ; 2424 Suppl 4, s. 5-19
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Tidskriftsartikel (refereegranskat)abstract
- The fifth Åland Island meeting on von Willebrand disease (VWD) was held on the Åland Islands, Finland, from 22 to 24 September 2016—90 years after the first case of VWD was diagnosed in a patient from the Åland Islands in 1926. This meeting brought together experts in the field of VWD to share knowledge and expertise on current trends and challenges in VWD. Topics included the storage and release of von Willebrand factor (VWF), epidemiology and diagnostics in VWD, treatment of VWD, angiogenesis and VWF inhibitors.
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| 6. |
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| 7. |
- Gruber, T, et al.
(författare)
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Geodetic SAR for Height System Unification and Sea Level Research - Observation Concept and Results in the Baltic Sea
- 2021
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Konferensbidrag (refereegranskat)abstract
- Traditionally, sea level is observed at tide gauge stations, which usually also serve as height reference stations for national leveling networks and therefore define a height system of a country. Thus, sea level research across countries is closely linked to height system unification and needs to be regarded jointly. One of the main deficiencies to use tide gauge data for geodetic sea level research and height systems unification is that only a few stations are connected to permanent GNSS receivers next to the tide gauge in order to systematically observe vertical land motion. As a new observation technique, absolute positioning by SAR using active transponders on ground can fill this gap by systematically observing time series of geometric heights at tide gauge stations. By additionally knowing the tide gauge geoid heights in a global height reference frame, one can finally obtain absolute sea level heights at each tide gauge. With this information the impact of climate change on the sea level can be quantified in an absolute manner and height systems can be connected across the oceans. First results from applying this technique at selected tide gauges at the Baltic coasts are promising but also exhibit some problems related to the new technique. The paper presents the concept of using the new observation type in an integrated sea level observing system and provides results for a test network in the Baltic sea area by combining geometric and physical heights with tide gauge readings.
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| 8. |
- Gusev, Alexey N., et al.
(författare)
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Schiff Base Zinc(II) Complexes as Promising Emitters for Blue Organic Light-Emitting Diodes
- 2021
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Ingår i: ACS Applied Electronic Materials. - : American Chemical Society (ACS). - 2637-6113. ; 3:8, s. 3436-3444
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Tidskriftsartikel (refereegranskat)abstract
- Organometallic blue fluorescent Zn(II) Schiff base complexes are synthesized and explored computationally in order to use them in organic electroluminescent heterostructures. Characterization of these pyrazolone-based azomethine-zinc complexes was accomplished by various physicochemical techniques to get insight into their applicability as an active layer in light-emitting diodes. All the complexes demonstrate high thermal stability and remarkable photoluminescence both in solution and in the solid state with maximum in the blue region. Quantum chemical calculations of the first exited electronic state and vertical singlet-singlet electronic transitions by means of time-dependent density functional theory calculations and results show that the origin of the luminescence for the target complexes refers to the intraligand charge transfer within the Schiff bases. The constructed light-emitting diodes demonstrate low input voltage (3.2-4.0 V), brightness at a level of 4300-11,600 Cd m(-2), and external quantum efficiency of up to 3.2%, which is a good value for purely fluorescent organic light-emitting diodes.
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| 9. |
- Jonkman, Nini H., et al.
(författare)
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Do self-management interventions work in patients with heart failure? An individual patient data meta-analysis
- 2016
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Ingår i: Circulation. - : Lippincott Williams & Wilkins. - 0009-7322 .- 1524-4539. ; 133:12, s. 1189-1198
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Tidskriftsartikel (refereegranskat)abstract
- BACKGROUND: -Self-management interventions are widely implemented in care for patients with heart failure (HF). Trials however show inconsistent results and whether specific patient groups respond differently is unknown. This individual patient data meta-analysis assessed the effectiveness of self-management interventions in HF patients and whether subgroups of patients respond differently.METHODS AND RESULTS: -Systematic literature search identified randomized trials of self-management interventions. Data of twenty studies, representing 5624 patients, were included and analyzed using mixed effects models and Cox proportional-hazard models including interaction terms. Self-management interventions reduced risk of time to the combined endpoint HF-related hospitalization or all-cause death (hazard ratio [HR], 0.80; 95% confidence interval [CI], 0.71-0.89), time to HF-related hospitalization (HR, 0.80; 95%CI, 0.69-0.92), and improved 12-month HF-related quality of life (standardized mean difference 0.15; 95%CI, 0.00-0.30). Subgroup analysis revealed a protective effect of self-management on number of HF-related hospital days in patients <65 years (mean number of days 0.70 days vs. 5.35 days; interaction p=0.03). Patients without depression did not show an effect of self-management on survival (HR for all-cause mortality, 0.86; 95%CI, 0.69-1.06), while in patients with moderate/severe depression self-management reduced survival (HR, 1.39; 95%CI, 1.06-1.83, interaction p=0.01).CONCLUSIONS: -This study shows that self-management interventions had a beneficial effect on time to HF-related hospitalization or all-cause death, HF-related hospitalization alone, and elicited a small increase in HF-related quality of life. The findings do not endorse limiting self-management interventions to subgroups of HF patients, but increased mortality in depressed patients warrants caution in applying self-management strategies in these patients.
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| 10. |
- Jonkman, Nini H., et al.
(författare)
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What Are Effective Program Characteristics of Self-Management Interventions in Patients With Heart Failure? : An Individual Patient Data Meta-analysis
- 2016
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Ingår i: Journal of Cardiac Failure. - : Elsevier BV. - 1071-9164 .- 1532-8414. ; 22:11, s. 861-871
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Tidskriftsartikel (refereegranskat)abstract
- Background To identify those characteristics of self-management interventions in patients with heart failure (HF) that are effective in influencing health-related quality of life, mortality, and hospitalizations.Methods and Results Randomized trials on self-management interventions conducted between January 1985 and June 2013 were identified and individual patient data were requested for meta-analysis. Generalized mixed effects models and Cox proportional hazard models including frailty terms were used to assess the relation between characteristics of interventions and health-related outcomes. Twenty randomized trials (5624 patients) were included. Longer intervention duration reduced mortality risk (hazard ratio 0.99, 95% confidence interval [CI] 0.97–0.999 per month increase in duration), risk of HF-related hospitalization (hazard ratio 0.98, 95% CI 0.96–0.99), and HF-related hospitalization at 6 months (risk ratio 0.96, 95% CI 0.92–0.995). Although results were not consistent across outcomes, interventions comprising standardized training of interventionists, peer contact, log keeping, or goal-setting skills appeared less effective than interventions without these characteristics.Conclusion No specific program characteristics were consistently associated with better effects of self-management interventions, but longer duration seemed to improve the effect of self-management interventions on several outcomes. Future research using factorial trial designs and process evaluations is needed to understand the working mechanism of specific program characteristics of self-management interventions in HF patients.
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| 11. |
- Mandt, Kathleen E., et al.
(författare)
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Ion densities and composition of Titan's upper atmosphere derived from the Cassini Ion Neutral Mass Spectrometer : Analysis methods and comparison of measured ion densities to photochemical model simulations
- 2012
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Ingår i: Journal of Geophysical Research. - 0148-0227 .- 2156-2202. ; 117, s. E10006-
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Tidskriftsartikel (refereegranskat)abstract
- The Cassini Ion Neutral Mass Spectrometer (INMS) has measured both neutral and ion species in Titan's upper atmosphere and ionosphere and the Enceladus plumes. Ion densities derived from INMS measurements are essential data for constraining photochemical models of Titan's ionosphere. The objective of this paper is to present an optimized method for converting raw data measured by INMS to ion densities. To do this, we conduct a detailed analysis of ground and in-flight calibration to constrain the instrument response to ion energy, the critical parameter on which the calibration is based. Data taken by the Cassini Radio Plasma Wave Science Langmuir Probe and the Cassini Plasma Spectrometer Ion Beam Spectrometer are used as independent measurement constraints in this analysis. Total ion densities derived with this method show good agreement with these data sets in the altitude region (similar to 1100-1400 km) where ion drift velocities are low and the mass of the ions is within the measurement range of the INMS (1-99 Daltons). Although ion densities calculated by the method presented here differ slightly from those presented in previous INMS publications, we find that the implications for the science presented in previous publications is mostly negligible. We demonstrate the role of the INMS ion densities in constraining photochemical models and find that (1) cross sections having high resolution as a function of wavelength are necessary for calculating the initial photoionization products and (2) there are disagreements between the measured ion densities representative of the initial steps in Titan photochemistry that require further investigation.
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| 12. |
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| 13. |
- Wahlund, Jan Erik, et al.
(författare)
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On the amount of heavy molecular ions in Titan's ionosphere
- 2009
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Ingår i: Planetary and Space Science. - : Elsevier BV. - 0032-0633 .- 1873-5088. ; 57:14-15, s. 1857-1865
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Tidskriftsartikel (refereegranskat)abstract
- We present observational evidence that the ionosphere of Titan below an altitude of 1150 km is a significant source of heavy (> 100 amu) molecular organic species. This study is based on measurements by five instruments (RPWS/LP, RPWS/E, INMS, CAPS/ELS, CAPS/IBS) onboard the Cassini spacecraft during three flybys (T17, T18, T32) of Titan. The ionospheric peaks encountered at altitudes of 950-1300 km had densities in the range 900-3000 cm(-3). Below these peaks the number densities of heavy positively charged ions reached 100-2000 cm(-3) and approached 50-70% of the total ionospheric density with an increasing trend toward lowest measured altitudes. Simultaneously measured negatively charged ion densities were in the range 50-150 cm(-3). These results imply that similar to 10(5)similar to 10(6) heavy positively charged ions/m(3)/s are continuously recombining into heavy neutrals and supply the atmosphere of Titan. The ionosphere may in this way produce 0.1-1 Mt/yr of heavy organic compounds and is therefore a sizable source for aerosol formation. We also predict that Titan's ionosphere is dominated by heavy (> 100 amu) molecular ions below 950 km.
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| 14. |
- Baev, A., et al.
(författare)
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Doppler interference in dissociative resonant photoemission
- 2002
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Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics. - 1050-2947 .- 1094-1622. ; 66:2
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Tidskriftsartikel (refereegranskat)abstract
- Resonant photoemission involving dissociative core excited states has been the subject of a great number of experimental and theoretical investigations in recent time. The resonant decay of such dissociating systems has been shown to lead to semiatomic Auger electron emission spectra, with particular angular behavior. In the present paper a detailed theoretical analysis of dissociative resonant photoemission spectra of homonuclear diatomic molecules is presented. The theory addresses both fixed in space and randomly oriented homonuclear molecules and emphasizes the Doppler effect and the role of the interference between channels referring to the Doppler split atomic fragments. It is shown that peaks originating from decay in the atomic fragments can be asymmetric and structured due to the Doppler interference effect. The predicted strong non-Lorentzian behavior of the substructure on the top of the Doppler broadened atomiclike contribution is traced to the interplay between decay channels leading to gerade and ungerade final states. Simulations based on wave-packet theory are compared with experimental data for molecular oxygen. Our numerical simulations of the atomiclike resonance of fixed in space molecules show that the spectral profile is very sensitive to the shape of interatomic potentials of core excited and final states. It is shown that the Doppler effect in the decay spectra depends upon the symmetry of the core excited state.
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| 15. |
- Baev, A., et al.
(författare)
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Geometrical information on core-excited states obtained from interference quenching of vibrational states in resonant x-ray photoemission
- 2003
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Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics. - 1050-2947 .- 1094-1622. ; 67:2
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Tidskriftsartikel (refereegranskat)abstract
- An interference quenching of the m=1 final state vibrational line in the resonant Auger decay of N 1s-->pi(*) core-excited N-2 is observed and analyzed. The intensity ratio between the m=1 and m=0 vibrational levels of the X (2)Sigma(g)(+) final state shows a surprising nonmonotonic variation as a function of frequency detuning, going through a minimum with a complete suppression of m=1. We have developed a simple model which indicates a linear relation between the value of the detuning frequency for this minimum and the equilibrium bond distance of the core-excited state. This implies the possibility of determining the equilibrium bond distances for core-excited states to a high degree of accuracy. Simultaneously with the simple model we present a strict theory of the studied effect. This strict theory allows us to explore the accuracy of determining the bond length of the core-excited state from resonant Auger spectra. We obtain a weak influence of the core-hole lifetime on the determined bond length, whereas the number of intermediate vibrational states accounted for in the numerical simulations seems to be quite important.
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| 16. |
- Baryshnikov, Glib V., et al.
(författare)
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Anion-induced exchange interactions in binuclear complexes of Cu(II) with flexible hexadentate bispicolylamidrazone ligands
- 2016
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Ingår i: Chemical Physics Letters. - : Elsevier. - 0009-2614 .- 1873-4448. ; 661, s. 48-52
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Tidskriftsartikel (refereegranskat)abstract
- Two recently synthesized copper(II) complexes with spacer-armed bispicolylamidrazone ligands have been theoretically studied at the density functional theory (DFT) level accounting for empirical dispersion correction and intrinsic anionic environment by perchlorate ions. The exchange parameter between the open-shell singlet and triplet states of the studied complexes has been estimated by broken symmetry DFT calculations. The mechanism of spin-spin exchange interaction between the unpaired electrons via the σ-bond aliphatic chain (Gusev et al., 2015) is confirmed. Instead, a anion-induced mechanism is proposed which means that the anionic grid participates in the exchange interaction between the unpaired electrons.
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| 17. |
- Baryshnikov, G. V., et al.
(författare)
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Application of Bader's atoms in molecules theory to the description of coordination bonds in the complex compounds of Ca2+ and Mg2+ with methylidene rhodanine and its anion
- 2012
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Ingår i: Russian journal of general chemistry. - 1070-3632 .- 1608-3350. ; 82:7, s. 1254-1262
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Tidskriftsartikel (refereegranskat)abstract
- In the framework of Bader's atoms in molecules theory a complete analysis of the distribution function of electron density in molecules of complexes of Ca2+ and Mg2+ with methylidene rhodanine and its anion was carried out. The role of mutual polarization of the metal cation and the ligand in the formation of coordination bonds was demonstrated. The accumulation of electron density in the interatomic space of coordination bonds is assumed to be a consequence of the deformation of the ligand electron shell under the influence of the cation electric field. Based on the magnitude and sign of the Laplacian and the electron energy density at the critical points of coordination bonds the interactions were classified the in terms of the atoms in molecules theory. The energy of the coordination bonds was evaluated using the Espinoza's formula. The stability of metal-containing rings was considered basing on the values of the bond ellipticity.
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| 18. |
- Becker, Chandler A., et al.
(författare)
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Thermodynamic modelling of liquids : CALPHAD approaches and contributions from statistical physics
- 2014
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Ingår i: Physica status solidi. B, Basic research. - : Wiley. - 0370-1972 .- 1521-3951. ; 251:1, s. 33-52
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Tidskriftsartikel (refereegranskat)abstract
- We describe current approaches to thermodynamic modelling of liquids for the CALPHAD method, the use of available experimental methods and results in this type of modelling, and considerations in the use of atomic-scale simulation methods to inform a CALPHAD approach. We begin with an overview of the formalism currently used in CALPHAD to describe the temperature dependence of the liquid Gibbs free energy and outline opportunities for improvement by reviewing the current physical understanding of the liquid. Brief descriptions of experimental methods for extracting high-temperature data on liquids and the preparation of undercooled liquid samples are presented. Properties of a well-determined substance, B-2 O-3, including the glass transition, are then discussed in detail to emphasize specific modelling requirements for the liquid. We then examine the two-state model proposed for CALPHAD in detail and compare results with experiment and theory, where available. We further examine the contributions of atomic-scale methods to the understanding of liquids and their potential for supplementing available data. We discuss molecular dynamics (MD) and Monte Carlo methods that employ atomic interactions from classical interatomic potentials, as well as contributions from ab initio MD. We conclude with a summary of our findings.
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| 19. |
- Carravetta, V., et al.
(författare)
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PH-dependent X-ray Photoelectron Chemical Shifts and Surface Distribution of Cysteine in Aqueous Solution
- 2019
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Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 123:17, s. 3776-3785
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Tidskriftsartikel (refereegranskat)abstract
- The distribution and protonation states of amino acids in water droplets are of considerable concern in studies on the formation of clouds in the atmosphere as well as in many biological contexts. In the present work we use the amino acid cysteine as a prototypical example and explore the protonation states of this molecule in aqueous solution, which are strongly affected by the acidity of the environment and also can show different distributions between surface and bulk. We use a combination of X-ray photoelectron chemical shift measurements, density functional theory calculations of the shifts, and reactive force field molecular dynamics simulations of the underlying structural dynamics. We explore how the photoelectron spectra distinctly reflect the different protonation states that are generated by variation of the solution acidity and how the distribution of these protonation states can differ between bulk and surface regions. At specific pH values, we find that the distribution of the cysteine species at the surface is quite different from that in bulk, in particular, for the appearance in the surface region of species which do not exist in bulk. Some ramifications of this finding are discussed.
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| 20. |
- Coates, A. J., et al.
(författare)
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Recent Results from Titan's Ionosphere
- 2011
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Ingår i: Space Science Reviews. - : Springer Science and Business Media LLC. - 0038-6308 .- 1572-9672. ; 162:1-4, s. 85-111
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Forskningsöversikt (refereegranskat)abstract
- Titan has the most significant atmosphere of any moon in the solar system, with a pressure at the surface larger than the Earth's. It also has a significant ionosphere, which is usually immersed in Saturn's magnetosphere. Occasionally it exits into Saturn's magnetosheath. In this paper we review several recent advances in our understanding of Titan's ionosphere, and present some comparisons with the other unmagnetized objects Mars and Venus. We present aspects of the ionospheric structure, chemistry, electrodynamic coupling and transport processes. We also review observations of ionospheric photoelectrons at Titan, Mars and Venus. Where appropriate, we mention the effects on ionospheric escape.
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| 21. |
- Cravens, T. E., et al.
(författare)
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Model-data comparisons for Titan's nightside ionosphere
- 2009
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Ingår i: Icarus. - : Elsevier BV. - 0019-1035 .- 1090-2643. ; 199:1, s. 174-188
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Tidskriftsartikel (refereegranskat)abstract
- Solar and X-ray radiation and energetic plasma from Saturn's magnetosphere interact with the upper atmosphere producing an ionosphere at Titan. The highly coupled ionosphere and upper atmosphere system mediates the interaction between Titan and the external environment. A model of Titan's nightside ionosphere will be described and the results compared with data from the Ion and Neutral Mass Spectrometer (INMS) and the Langmuir probe (LP) part of the Radio and Plasma Wave (RPWS) experiment for the T5 and T21 nightside encounters of the Cassini Orbiter with Titan. Electron impact ionization associated with the precipitation of magnetospheric electrons into the upper atmosphere is assumed to be the source of the nightside ionosphere, at least for altitudes above 1000 km. Magnetospheric electron fluxes measured by the Cassini electron spectrometer (CAPS ELS) are used as an input for the model. The model is used to interpret the observed composition and structure of the T5 and T21 ionospheres. The densities of many ion species (e.g., CH5+ and C2H5+) measured during T5 exhibit temporal and/or spatial variations apparently associated with variations in the fluxes of energetic electrons that precipitate into the atmosphere from Saturn's magnetosphere.
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| 22. |
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| 23. |
- Edberg, Niklas J. T., et al.
(författare)
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Structured ionospheric outflow during the Cassini T55-T59 Titan flybys
- 2011
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Ingår i: Planetary and Space Science. - : Elsevier BV. - 0032-0633 .- 1873-5088. ; 59:8, s. 788-797
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Tidskriftsartikel (refereegranskat)abstract
- During the final three of the five consecutive and similar Cassini Titan flybys T55-T59 we observe a region characterized by high plasma densities (electron densities of 1-8 cm(-3)) in the tail/nightside of Titan. This region is observed progressively farther downtail from pass to pass and is interpreted as a plume of ionospheric plasma escaping Titan, which appears steady in both location and time. The ions in this plasma plume are moving in the direction away from Titan and are a mixture of both light and heavy ions with composition revealing that their origin are in Titan's ionosphere, while the electrons are more isotropically distributed. Magnetic field measurements indicate the presence of a current sheet at the inner edge of this region. We discuss the mechanisms behind this outflow, and suggest that it could be caused by ambipolar diffusion, magnetic moment pumping or dispersive Alfven waves.
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| 24. |
- Eklund, A, et al.
(författare)
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Two computerized methods used to analyze intracranial pressure B waves : comparison with traditional visual interpretation
- 2001
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Ingår i: Journal of Neurosurgery. - : Journal of Neurosurgery Publishing Group (JNSPG). - 0022-3085 .- 1933-0693. ; 94:3, s. 392-396
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Tidskriftsartikel (refereegranskat)abstract
- OBJECT: Slow and rhythmic oscillations in intracranial pressure (ICP), also known as B waves, have been claimed to be one of the best preoperative predictive factors in idiopathic adult hydrocephalus syndrome (IAHS). Definitions of B waves vary widely, and previously reported results must be treated with caution. The aims of the present study were to develop a definition of B waves, to develop a method to estimate the B-wave content in an ICP recording by using computer algorithms, and to validate these procedures by comparison with the traditional visual interpretation. METHODS: In eight patients with IAHS, ICP was continuously monitored for approximately 20 hours. The ICP B-wave activity as a percentage of total monitoring time (B%) was estimated by using visual estimation according to the definition given by Lundberg, and also by using two computer algorithms (Methods I and II). In Method I each individual wave was classified as a B wave or not, whereas Method II was used to estimate the B-wave content by evaluating the B-wave power in 10-minute blocks of ICP recordings. CONCLUSIONS: The two computerized algorithms produced similar results. However, with the amplitude set to 1 mm Hg, Method I yielded the highest correlation with the visual analysis (r = 0.74). At least 5 hours of monitoring time was needed for an acceptable approximation of the B% in an overnight ICP recording. The advantages of using modern technology in the analysis of B-wave content of ICP are obvious and these methods should be used in future studies.
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| 25. |
- Fedorov, A. S., et al.
(författare)
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Charge-transfer plasmons with narrow conductive molecular bridges : A quantum-classical theory
- 2019
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Ingår i: Journal of Chemical Physics. - : AMER INST PHYSICS. - 0021-9606 .- 1089-7690. ; 151:24
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Tidskriftsartikel (refereegranskat)abstract
- We analyze a new type of plasmon system arising from small metal nanoparticles linked by narrow conductive molecular bridges. In contrast to the well-known charge-transfer plasmons, the bridge in these systems consists only of a narrow conductive molecule or polymer in which the electrons move in a ballistic mode, showing quantum effects. The plasmonic system is studied by an original hybrid quantum-classical model accounting for the quantum effects, with the main parameters obtained from first-principles density functional theory simulations. We have derived a general analytical expression for the modified frequency of the plasmons and have shown that its frequency lies in the near-infrared (IR) region and strongly depends on the conductivity of the molecule, on the nanoparticle-molecule interface, and on the size of the system. As illustrated, we explored the plasmons in a system consisting of two small gold nanoparticles linked by a conjugated polyacetylene molecule terminated by sulfur atoms. It is argued that applications of this novel type of plasmon may have wide ramifications in the areas of chemical sensing and IR deep tissue imaging. Published under license by AIP Publishing.
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| 26. |
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| 27. |
- Feifel, R., et al.
(författare)
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Interference quenching of nu('')=1 vibrational line in resonant photoemission of N-2 : A possibility to obtain geometrical information on the core-excited state
- 2002
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 89:10
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Tidskriftsartikel (refereegranskat)abstract
- An interference quenching of the nu=1 vibrational line in the resonant Auger decay of N 1s-->pi(*) core-excited N-2 is observed and analyzed. The intensity ratio between the nu=1 and nu=0 vibrational levels of the X(2)Sigma(g)(+) final state shows a surprising nonmonotonous variation as a function of frequency detuning, going through a minimum with a complete suppression of nu=1. We have developed a simple model which shows a linear relation between the value of the detuning frequency for this minimum and the equilibrium bond distance R-c(0) of the core-excited state. A new way is thus established of determining the equilibrium bond distance for the core-excited state with a precision deltaR(c)(0)<10(-3) Angstrom.
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| 28. |
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| 29. |
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| 30. |
- Garnier, P., et al.
(författare)
-
Titan's ionosphere in the magnetosheath : Cassini RPWS results during the T32 flyby
- 2009
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Ingår i: Annales Geophysicae. - : Copernicus GmbH. - 0992-7689 .- 1432-0576. ; 27:11, s. 4257-4272
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Tidskriftsartikel (refereegranskat)abstract
- The Cassini mission has provided much information about the Titan environment, with numerous low altitude encounters with the moon being always inside the magnetosphere. The only encounter taking place outside the magnetopause, in the magnetosheath, occurred the 13 June 2007 (T32 flyby). This paper is dedicated to the analysis of the Radio and Plasma Wave investigation data during this specific encounter, in particular with the Langmuir probe, providing a detailed picture of the cold plasma environment and of Titan's ionosphere with these unique plasma conditions. The various pressure terms were also calculated during the flyby. The comparison with the T30 flyby, whose geometry was very similar to the T32 encounter but where Titan was immersed in the kronian magnetosphere, reveals that the evolution of the incident plasma has a significant influence on the structure of the ionosphere, with in particular a change of the exo-ionospheric shape. The electrical conductivities are given along the trajectory of the spacecraft and the discovery of a polar plasma cavity is reported.
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| 31. |
- Gerasimov, V. S., et al.
(författare)
-
Suppression of surface plasmon resonance in Au nanoparticles upon transition to the liquid state
- 2016
-
Ingår i: Optics Express. - : OPTICAL SOC AMER. - 1094-4087. ; 24:23, s. 26851-26856
-
Tidskriftsartikel (refereegranskat)abstract
- Significant suppression of resonant properties of single gold nanoparticles at the surface plasmon frequency during heating and subsequent transition to the liquid state has been demonstrated experimentally and explained for the first time. The results for plasmonic absorption of the nanoparticles have been analyzed by means of Mie theory using experimental values of the optical constants for the liquid and solid metal. The good qualitative agreement between calculated and experimental spectra support the idea that the process of melting is accompanied by an abrupt increase of the relaxation constants, which depends, beside electron-phonon coupling, on electron scattering at a rising number of lattice defects in a particle upon growth of its temperature, and subsequent melting as a major cause for the observed plasmonic suppression. It is emphasized that observed effect is fully reversible and may underlie nonlinear optical responses of nanocolloids and composite materials containing plasmonic nanoparticles and their aggregates in conditions of local heating and in general, manifest itself in a wide range of plasmonics phenomena associated with strong heating of nanoparticles.
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| 32. |
- Gerasimov, V. S., et al.
(författare)
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Thermal effects in systems of colloidal plasmonic nanoparticles in high-intensity pulsed laser fields [Invited]
- 2017
-
Ingår i: Optical Materials Express. - : OSA - The Optical Society. - 2159-3930. ; 7:2, s. 555-568
-
Tidskriftsartikel (refereegranskat)abstract
- We have studied light induced processes in nanocolloids and composite materials containing ordered and disordered aggregates of plasmonic nanoparticles accompanied by their strong heating. A universal comprehensive physical model that combines mechanical, electrodynamical, and thermal interactions at nanoscale has been developed as a tool for investigations. This model was used to gain deep insight on phenomena that take place in nanoparticle aggregates under high-intensity pulsed laser radiation resulting in the suppression of nanoparticle resonant properties. Verification of the model was carried out with single colloidal Au and Ag nanoparticles and their aggregates.
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| 33. |
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| 34. |
- Gusev, Alexey N., et al.
(författare)
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Novel Zinc Complex with an Ethylenediamine Schiff Base for High-Luminance Blue Fluorescent OLED Applications
- 2019
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Ingår i: The Journal of Physical Chemistry C. - : AMER CHEMICAL SOC. - 1932-7447 .- 1932-7455. ; 123:18, s. 11850-11859
-
Tidskriftsartikel (refereegranskat)abstract
- To explore the photophysical properties of coordination compounds with bright blue fluorescence, an azomethin-zinc complex was synthesized and characterized by various techniques (elemental analysis, thermogravimetry, and IR-mass-spectroscopy). The crystal structure was determined by X-ray diffraction analysis. Through thermal characterization, this complex was proved to have good thermal stability. Photoluminescence spectra were recorded, both in solution and in the solid state, and the complexes showed noteworthy photoluminescence with a maximum in the blue region. The results of time-dependent density functional theory calculations indicated that the origin of luminescence for the title complex is a combination of monomer and excimer emissions. The light emission performance of the zinc complex in organic light emitting diodes was investigated, and the results indicated superior electroluminescence properties as a blue fluorescent light source (max. brightness 17 000 cd/m(2), max. EQE = 5%).
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| 35. |
- Gusev, A. N., et al.
(författare)
-
Synthesis and photophysical properties of Zn(II) Schiff base complexes possessing strong solvent-dependent solid-state fluorescence
- 2018
-
Ingår i: Polyhedron. - : Elsevier Ltd. - 0277-5387 .- 1873-3719. ; 155, s. 202-208
-
Tidskriftsartikel (refereegranskat)abstract
- The present article reports on the syntheses, crystal structures and luminescence properties of three solvate forms of a zinc(II) complex containing 4-{(E)-[(2-fluorophenyl)imino]methyl}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one (HL). The reaction of zinc(II)acetate with the HL ligand in ethanol and acetonitrile led to the formation of two solvate analogues [Zn(L)2]·Solv (Solv – ethanol (1) and acetonitrile (2)). The properties of the [Zn(L)2]·Solv complexes were investigated by UV–Vis absorption and fluorescence emission spectroscopy, and the density functional theory calculations. Bader's topological analysis was performed to investigate the electronic peculiarities of Zn(II) polyhedra and non-covalent interactions within crystal packing of studied solvates.
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| 36. |
- Hennies, F., et al.
(författare)
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Dynamic interpretation of resonant x-ray Raman scattering : ethylene and benzene
- 2007
-
Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics. - 1050-2947 .- 1094-1622. ; 76:3, s. 032505-
-
Tidskriftsartikel (refereegranskat)abstract
- We present a dynamic interpretation of resonant x-ray Raman scattering where vibrationally selective excitation into molecular resonances has been employed in comparison with excitation into higher lying continuum states for condensed ethylene and benzene as molecular model systems. In order to describe the purely vibrational spectral loss features and coupled electronic and vibrational losses the one-step theory for resonant soft x-ray scattering is applied, taking multiple vibrational modes and vibronic coupling into account. The scattering profile is found to be strongly excitation energy dependent and to reflect the intermediate states dynamics of the scattering process. In particular, the purely vibrational loss features allow one to map the electronic ground state potential energy surface in light of the excited state dynamics. Our study of ethylene and benzene underlines the necessity of an explicit description of the coupled electronic and vibrational loss features for the assignment of spectral features observed in resonant x-ray Raman scattering at polyatomic systems, which can be done in both a time independent and a time dependent picture. The possibility to probe ground state vibrational properties opens a perspective to future applications of this photon-in-photon-out spectroscopy.
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| 37. |
- Hennies, F., et al.
(författare)
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Non-Adiabatic effects in Resonant Inelastic x-ray Scattering
- 2005
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 95:16, s. 163002-
-
Tidskriftsartikel (refereegranskat)abstract
- We have studied the spectral features of resonant inelastic x-ray scattering of condensed ethylene with vibrational selectivity both experimentally and theoretically. Purely vibrational spectral loss features and coupled electronic and vibrational losses are observed. The one-step theory for resonant soft x-ray scattering is applied, taking multiple vibrational modes and vibronic coupling into account. Our investigation of ethylene underlines that the assignment of spectral features observed in resonant inelastic x-ray scattering of polyatomic systems requires an explicit description of the coupled electronic and vibrational loss features.
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| 38. |
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| 39. |
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| 40. |
- Kitajima, M., et al.
(författare)
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Doppler effect in resonant photoemission from SF6 : Correlation between doppler profile and auger emission anisotropy
- 2003
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 91:21
-
Tidskriftsartikel (refereegranskat)abstract
- Fragmentation of the SF6 molecule upon F 1s excitation has been studied by resonant photoemission. The F atomiclike Auger line exhibits the characteristic Doppler profile that depends on the direction of the photoelectron momentum relative to the polarization vector of the radiation as well as on the photon energy. The measured Doppler profiles are analyzed by the model simulation that takes account of the anisotropy of the Auger emission in the molecular frame. The Auger anisotropy extracted from the data decreases with an increase in the F-SF5 internuclear distance.
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| 41. |
- Kroeger, J., et al.
(författare)
-
Specific food group combinations explaining the variation in intakes of nutrients and other important food components in the European Prospective Investigation into Cancer and Nutrition: an application of the reduced rank regression method
- 2009
-
Ingår i: European Journal of Clinical Nutrition. - : Springer Science and Business Media LLC. - 1476-5640 .- 0954-3007. ; 63:4s, s. 263-274
-
Tidskriftsartikel (refereegranskat)abstract
- Objective: To identify combinations of food groups that explain as much variation in absolute intakes of 23 key nutrients and food components as possible within the country-specific populations of the European Prospective Investigation into Cancer and Nutrition (EPIC). Subjects/Methods: The analysis covered single 24-h dietary recalls (24-HDR) from 36 034 subjects (13 025 men and 23 009 women), aged 35-74 years, from all 10 countries participating in the EPIC study. In a set of 39 food groups, reduced rank regression (RRR) was used to identify those combinations (RRR factors) that explain the largest proportion of variation in intake of 23 key nutrients and food components, namely, proteins, saturated fatty acids, monounsaturated fatty acids, polyunsaturated fatty acids, cholesterol, sugars (sum of mono-and disaccharides), starch, fibre, alcohol, calcium, iron, potassium, phosphorus, magnesium, vitamin D, beta-carotene, retinol and vitamins E, B1, B2, B6, B12 and C (RRR responses). Analyses were performed at the country level and for all countries combined. Results: In the country-specific analyses, the first RRR factor explained a considerable proportion of the total nutrient intake variation in all 10 countries (27.4-37.1%). The subsequent RRR factors were much less important in explaining the variation (<= 6%). Strong similarities were observed for the first country-specific RRR factor between the individual countries, largely characterized by consumption of bread, vegetable oils, red meat, milk, cheese, potatoes, margarine and processed meat. The highest explained variation was seen for protein, potassium, phosphorus and magnesium (50-70%), whereas sugars, beta-carotene, retinol and alcohol were only marginally explained (<= 5%). The explained proportion of the other nutrients ranged between these extremes. Conclusions: A combination of food groups was identified that explained a considerable proportion of the nutrient intake variation in 24-HDRs in every country-specific EPIC population in a similar manner. This indicates that, despite the large variability in food and nutrient intakes reported in the EPIC, the variance of intake of important nutrients is explained, to a large extent, by similar food group combinations across countries. European Journal of Clinical Nutrition (2009) 63, S263-S274; doi: 10.1038/ejcn.2009.85
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| 42. |
- Laenen, Benjamin, et al.
(författare)
-
Demography and mating system shape the genome-wide impact of purifying selection in Arabis alpina
- 2018
-
Ingår i: Proceedings of the National Academy of Sciences of the United States of America. - : Proceedings of the National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 115:4, s. 816-821
-
Tidskriftsartikel (refereegranskat)abstract
- Plant mating systems have profound effects on levels and structuring of genetic variation and can affect the impact of natural selection. Although theory predicts that intermediate outcrossing rates may allow plants to prevent accumulation of deleterious alleles, few studies have empirically tested this prediction using genomic data. Here, we study the effect of mating system on purifying selection by conducting population-genomic analyses on whole-genome resequencing data from 38 European individuals of the arctic-alpine crucifer Arabis alpina. We find that outcrossing and mixed-mating populations maintain genetic diversity at similar levels, whereas highly self-fertilizing Scandinavian A. alpina show a strong reduction in genetic diversity, most likely as a result of a postglacial colonization bottleneck. We further find evidence for accumulation of genetic load in highly self-fertilizing populations, whereas the genome-wide impact of purifying selection does not differ greatly between mixed-mating and outcrossing populations. Our results demonstrate that intermediate levels of outcrossing may allow efficient selection against harmful alleles, whereas demographic effects can be important for relaxed purifying selection in highly selfing populations. Thus, mating system and demography shape the impact of purifying selection on genomic variation in A. alpina. These results are important for an improved understanding of the evolutionary consequences of mating system variation and the maintenance of mixed-mating strategies.
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| 43. |
- Magnuson, Martin, 1965-, et al.
(författare)
-
Resonant inelastic soft X-ray scattering spectra at the nitrogen and carbon K-edges of poly(pyridine-2,5-diyl)
- 1999
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Ingår i: Journal of Electron Spectroscopy and Related Phenomena. - 0368-2048 .- 1873-2526. ; 101-103, s. 573-578
-
Tidskriftsartikel (refereegranskat)abstract
- Resonant inelastic scattering measurements of the conjugated polymer, poly(pyridine-2,5-diyl) have been performed at the nitrogen and carbon K-edges using synchrotron radiation. For comparison, molecular orbital calculations of the spectra have been carried out with the repeat unit as a model molecule of the polymer chain. The resonant emission spectra show depletion of the π electron bands which is consistent with symmetry selection and momentum conservation rules. The depletion is most obvious in the resonant inelastic scattering spectra of carbon while the nitrogen spectra are dominated by lone pair n orbital emission of σ symmetry and are less excitation energy dependent. By comparing the measurements to calculations an isomeric dependence of the resonant spectra is found giving preference to two of the four possible isomers in the polymer.
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| 44. |
- Magnuson, Martin, 1965-, et al.
(författare)
-
The electronic structure of poly(pyridine-2,5-diyl) investigated by soft X-ray absorption and emission spectroscopies
- 1998
-
Ingår i: Chemical Physics. - 0301-0104 .- 1873-4421. ; 237:3, s. 295-304
-
Tidskriftsartikel (refereegranskat)abstract
- The electronic structure of the poly-pyridine conjugated polymer has been investigated by resonant and non-resonant inelastic X-ray scattering and X-ray absorption spectroscopies using synchrotron radiation. The measurements were made for both the carbon and nitrogen contents of the polymer. The analysis of the spectra has been carried out in comparison with molecular orbital calculations taking the repeat-unit cell as a model molecule of the polymer chain. The simulations indicate no significant differences in the absorption and in the non-resonant X-ray scattering spectra for the different isomeric geometries, while some isomeric dependence of the resonant spectra is predicted. The resonant emission spectra show depletion of the electron bands in line with symmetry selection and momentum conservation rules. The effect is most visual for the carbon spectra; the nitrogen spectra are dominated by lone pair n orbital emission of symmetry and are less frequency dependent.
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| 45. |
- Minaev, B. F., et al.
(författare)
-
Theoretical Study of Vibration Spectra of Sensitizing Dyes for Photoelectrical Converters Based on Ruthenium(II) and Iridium(III) Complexes
- 2009
-
Ingår i: Russian journal of applied chemistry. - : Pleiades Publishing Ltd. - 1070-4272 .- 1608-3296. ; 82:7, s. 1211-1221
-
Tidskriftsartikel (refereegranskat)abstract
- Quantum-chemical method of the density functional theory was employed to calculate, with the use of a B3LYP hybrid exchange-correlation functional, the IR absorption and Raman spectra of [Ru(bpy)(2)(CN)(2)] and [Ir(bpy)(2)(CN)(2)](+) complexes. All the normal vibrational frequencies were analyzed and new assignments of a number of bands in the IR absorption and Raman spectra were made. The role of vibrational motions of metal atoms and ligands in the vibronic deformation of electron shells in the course of electron transfer was discussed. This was done using data on surface-enhanced Raman spectra of [Fe(bpy)(2)(CN)(2)] and [Ru(bpy)(3)](2+) complexes adsorbed on the surface of colloid silver.
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| 46. |
- Palin, Laurianne, et al.
(författare)
-
Modulation of the substorm current wedge by bursty bulk flows : 8 September 2002- Revisited
- 2016
-
Ingår i: Journal of Geophysical Research - Space Physics. - 2169-9380 .- 2169-9402. ; 121:5, s. 4466-4482
-
Tidskriftsartikel (refereegranskat)abstract
- The ultimate formation mechanism of the substorm current wedge (SCW) remains to date unclear. In this study, we investigate its relationship to plasma flows at substorm onset and throughout the following expansion phase. We revisit the case of 8 September 2002, which has been defined as one of the best textbook examples of a substorm because of its excellent coverage by both spacecraft in the magnetotail and ground-based observatories. We found that a dense sequence of arrival of nightside flux transfer events (NFTEs; which can be understood as the lobe magnetic signature due to a bursty bulk flow travelling earthward in the central plasma sheet) in the near-Earth tail leads to a modulation (and further step-like builtup) of the SCW intensity during the substorm expansion phase. In addition, we found that small SCWs are created also during the growth phase of the event in association with another less intense sequence of NFTEs. The differences between the sequence of NFTEs in the growth and expansion phase are discussed. We conclude that the envelope of the magnetic disturbances which we typically refer to as an intense magnetic substorm is the result of a group or sequence of more intense and more frequent NFTEs.
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| 47. |
- Sadlej, J., et al.
(författare)
-
Properties and Spectroscopies
- 2007
-
Ingår i: Continuum Solvation Models in Chemical Physics: From Theory to Applications. - Chichester, UK : John Wiley & Sons. - 9780470029381 ; , s. 125-312
-
Bokkapitel (refereegranskat)
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| 48. |
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| 49. |
- Sørensen, Lasse K., et al.
(författare)
-
Thermal degradation of optical resonances in plasmonic nanoparticles
- 2022
-
Ingår i: Nanoscale. - : Royal Society of Chemistry (RSC). - 2040-3364 .- 2040-3372. ; 14:2, s. 433-447
-
Tidskriftsartikel (refereegranskat)abstract
- The dependence of plasmon resonance excitations in ultrafine (3-7 nm) gold nanoparticles on heating and melting is investigated. An integrated approach is adopted, where molecular dynamics simulations of the spatial and temporal development of the atoms constituting the nanoparticles generate trajectories out of which system conformations are sampled and extracted for calculations of plasmonic excitation cross sections which then are averaged over the sample configurations for the final result. The calculations of the plasmonic excitations, which take into account the temperature- and size-dependent relaxation of the plasmons, are carried out with a newly developed Extended Discrete Interaction Model (Ex-DIM) and complemented by multilayered Mie theory. The integrated approach clearly demonstrates the conditions for suppression of the plasmons starting at temperatures well below the melting point. We have found a strong inhomogeneous dependence of the atom mobility in the particle crystal lattice increasing from the center to its surface upon the temperature growth. The plasmon resonance suppression is associated with an increase of the mobility and in the amplitude of phonon vibrations of the lattice atoms accompanied by electron-phonon scattering. This leads to an increase in the relaxation constant impeding the plasmon excitation as the major source of the suppression, while the direct contribution from the increase in the lattice constant and its chaotization at melting is found to be minor. Experimental verification of the suppression of surface plasmon resonance is demonstrated for gold nanoparticles on a quartz substrate heated up to the melting temperature and above.
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| 50. |
- Triguero, L., et al.
(författare)
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Direct experimental measurement of donation/back-donation in unsaturated hydrocarbon bonding to metals
- 2000
-
Ingår i: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 122:49, s. 12310-12316
-
Tidskriftsartikel (refereegranskat)abstract
- Using resonant and off-resonant X-ray emission spectroscopy, in combination with ground-state density functional calculations, we examine the electronic structure of chemisarbed ethylene and benzene on thr Cu(110) surface to investigate the suitability of the donation/back-donation bonding model given by Dewar(1) and Chart and Duncanson(2) (DCD) for the interaction of unsaturated hydrocarbons with metal surfaces. We give an experimental verification of the DCD model and find donation/back-donation to be twice as large for ethylene as for benzene. In particular, the degree of sigma-pi mixing (rehybridization) is found to correspond to the amount of donation/back-donation, which is put in relation to the aromatic and nonaromatic pi characters of benzene and ethylene, respectively.
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