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Author  |
Ninakanti, R.; Dingenen, F.; Borah, R.; Peeters, H.; Verbruggen, S.W. |
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Title |
Plasmonic hybrid nanostructures in photocatalysis : structures, mechanisms, and applications |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Topics in Current Chemistry |
Abbreviated Journal |
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Volume |
380 |
Issue |
5 |
Pages |
40-62 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
(Sun)Light is an abundantly available sustainable source of energy that has been used in catalyzing chemical reactions for several decades now. In particular, studies related to the interaction of light with plasmonic nanostructures have been receiving increased attention. These structures display the unique property of localized surface plasmon resonance, which converts light of a specific wavelength range into hot charge carriers, along with strong local electromagnetic fields, and/or heat, which may all enhance the reaction efficiency in their own way. These unique properties of plasmonic nanoparticles can be conveniently tuned by varying the metal type, size, shape, and dielectric environment, thus prompting a research focus on rationally designed plasmonic hybrid nanostructures. In this review, the term “hybrid” implies nanomaterials that consist of multiple plasmonic or non-plasmonic materials, forming complex configurations in the geometry and/or at the atomic level. We discuss the synthetic techniques and evolution of such hybrid plasmonic nanostructures giving rise to a wide variety of material and geometric configurations. Bimetallic alloys, which result in a new set of opto-physical parameters, are compared with core–shell configurations. For the latter, the use of metal, semiconductor, and polymer shells is reviewed. Also, more complex structures such as Janus and antenna reactor composites are discussed. This review further summarizes the studies exploiting plasmonic hybrids to elucidate the plasmonic-photocatalytic mechanism. Finally, we review the implementation of these plasmonic hybrids in different photocatalytic application domains such as H2 generation, CO2 reduction, water purification, air purification, and disinfection. |
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Wos |
000839670500009 |
Publication Date |
2022-08-11 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2364-8961 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:189825 |
Serial |
7195 |
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Author |
Nikolova, I.; Janssen, S.; Vrancken, K.; Vos, P.; Mishra, V.; Berghmans, P. |
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Title |
Size resolved ultrafine particles emission model : a continues size distribution approach |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
The science of the total environment |
Abbreviated Journal |
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Volume |
409 |
Issue |
18 |
Pages |
3492-3499 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
A new parameterization for size resolved ultrafine particles (UFP) traffic emissions is proposed based on the results of PARTICULATES project (Samaras et al., 2005). It includes the emission factors from the Emission Inventory Guidebook (2006) (total number of particles, #/km/veh), the shape of the corresponding particle size distribution given in PARTICULATES and data for the traffic activity. The output of the model UFPEM (UltraFine Particle Emission Model) is a sum of continuous distributions of ultrafine particles emissions per vehicle type (passenger cars and heavy duty vehicles), fuel (petrol and diesel) and average speed representative for urban, rural and highway driving. The results from the parameterization are compared with measured total number of ultrafine particles and size distributions in a tunnel in Antwerp (Belgium). The measured UFP concentration over the entire campaign shows a close relation to the traffic activity. The modelled concentration is found to be lower than the measured in the campaign. The average emission factor from the measurement is 4.29E + 14 #/km/veh whereas the calculated is around 30% lower. A comparison of emission factors with literature is done as well and in overall a good agreement is found. For the size distributions it is found that the measured distributions consist of three modes Nucleation, Aitken and accumulation and most of the ultrafine particles belong to the Nucleation and the Aitken modes. The modelled Aitken mode (peak around 0.040.05 μm) is found in a good agreement both as amplitude of the peak and the number of particles whereas the modelled Nucleation mode is shifted to smaller diameters and the peak is much lower that the observed. Time scale analysis shows that at 300 m in the tunnel coagulation and deposition are slow and therefore neglected. The UFPEM emission model can be used as a source term in dispersion models. |
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Wos |
000293260100026 |
Publication Date |
2011-06-19 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0048-9697; 1879-1026 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Times cited |
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no |
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Call Number |
UA @ admin @ c:irua:91949 |
Serial |
8546 |
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Author |
Nikolova, I.; Janssen, S.; Vos, P.; Vrancken, K.; Mishra, V.; Berghmans, P. |
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Title |
Dispersion modelling of traffic induced ultrafine particles in a street canyon in Antwerp, Belgium and comparison with observations |
Type |
A1 Journal article |
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Year |
2011 |
Publication |
The science of the total environment |
Abbreviated Journal |
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Volume |
412 |
Issue |
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Pages |
336-343 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The aim of this study is to investigate the dispersion of ultrafine particles and its spatial distribution in a street canyon and its neighbourhood with the 3D CFD model ENVI-met®. The performance of the model at street scale is evaluated and the importance of the boundary conditions like wind field and traffic emissions on the UFP concentration is demonstrated. To support and validate the modelled results, a short-term measurement campaign was conducted in a street canyon in Antwerp, Belgium. The UFP concentration was measured simultaneously with P-TRACK (TSI Model 8525) at four different locations in the canyon. The modelled UFP concentrations compare well with the measured data (correlation coefficient R from 0.44 to 0.93) within the standard deviation of the measurements. Despite the moderate traffic flow in the street canyon, UFP concentrations in the canyon are in general double of the background concentrations, indicating the high local contribution for this particle number concentration. Some of the observed concentration profiles are not resembled by the model simulations. For these specific anomalies, further analysis is performed and plausible explanations are put forward. The role of wind direction and traffic emissions is investigated. The performance evaluation of ENVI-met® shows that in general the model qualitatively and quantitatively describes the dispersion of UFP in the street canyon study. |
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Wos |
000298534300038 |
Publication Date |
2011-10-28 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0048-9697; 1879-1026 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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no |
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Call Number |
UA @ admin @ c:irua:94377 |
Serial |
7815 |
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Author |
Nikolova, I. |
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Title |
Modeling emission, formation and dispersion of ultrafine particles in an urban environment |
Type |
Doctoral thesis |
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Year |
2012 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
191 p. |
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Keywords |
Doctoral thesis; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Wos |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
978-90-5728-360-4 |
Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:94392 |
Serial |
8262 |
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Author |
Nikolaichik, V.I.; Amelinckx, S.; Klinkova, L.A.; Barkovskii, N.V.; Lebedev, O.I.; Van Tendeloo, G. |
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Title |
HREM study of compounds in the Bi-rich part of the Ba-Bi-O system |
Type |
A1 Journal article |
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Year |
2002 |
Publication |
Journal of solid state chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
163 |
Issue |
1 |
Pages |
44-64 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Place of Publication |
London |
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Wos |
000173611000008 |
Publication Date |
2002-09-18 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-4596; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
13 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.299; 2002 IF: 1.671 |
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Call Number |
UA @ lucian @ c:irua:54713 |
Serial |
1509 |
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Author |
Nikolaev, I.V.; d' Hondt, H.; Abakumov, A.M.; Hadermann, J.; Balagurov, A.M.; Bobrikov, I.A.; Sheptyakov, D.V.; Pomjakushin, V.Y.; Pokholok, K.V.; Filimonov, D.S.; Van Tendeloo, G.; Antipov, E.V. |
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Title |
Crystal structure, phase transition, and magnetic ordering in perovskitelike Pb2-xBaxFe2O5 solid solutions |
Type |
A1 Journal article |
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Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
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Volume |
78 |
Issue |
2 |
Pages |
024426,1-12 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000258190200085 |
Publication Date |
2008-07-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1098-0121;1550-235X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
29 |
Open Access |
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Notes |
Iap Vi |
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
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Call Number |
UA @ lucian @ c:irua:70580 |
Serial |
576 |
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Author |
Nikolaev, A.V.; Verberck, B.; Ionova, G.V. |
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Title |
Molecular interaction energies and optimal configuration of a cubane dimer |
Type |
A1 Journal article |
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Year |
2010 |
Publication |
International journal of quantum chemistry |
Abbreviated Journal |
Int J Quantum Chem |
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Volume |
110 |
Issue |
5 |
Pages |
1063-1069 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We have studied the dependence of the binding energy of a cubane dimer on the mutual orientation of and the distance between the composing monomers employing the second-order Møller-Plesset perturbation scheme (MP2) with the cc-pVDZ molecular basis set. We have found that the MP2 contribution from the molecular correlations is responsible for the bound state of the cubane dimer, whereas the Hartree-Fock contribution remains anti-bonding at all intermolecular distances. Starting with two molecules in the standard orientation and centers of mass at (0,0,0) and (0,0,d), respectively, the maximal binding energy is found at d = 5.125 Å and one of the monomers rotated by 45° about the z-axis. This configuration implies that the hydrogen atoms belonging to different monomers tend to repel each other. The results are in agreement with experimental data on the optimal packing of cubane molecules in the solid state. |
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Corporate Author |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000274720000011 |
Publication Date |
2009-04-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0020-7608;1097-461X; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.92 |
Times cited |
1 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.92; 2010 IF: 1.302 |
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Call Number |
UA @ lucian @ c:irua:81944 |
Serial |
2179 |
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Author |
Nikolaev, A.V.; Prassides, K.; Michel, K.H. |
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Title |
Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides |
Type |
A1 Journal article |
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Year |
1998 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
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Volume |
108 |
Issue |
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Pages |
4912-4923 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000072588400025 |
Publication Date |
2002-07-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-9606; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.965 |
Times cited |
14 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.965; 1998 IF: 3.147 |
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Call Number |
UA @ lucian @ c:irua:23985 |
Serial |
338 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Prassides, K.; Michel, K.H. |
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Title |
Phase transitions in AC60 (A=Rb, Cs) fullerides |
Type |
A3 Journal article |
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Year |
1997 |
Publication |
Recent advances in the chemistry and physics of fullerenes and related materials |
Abbreviated Journal |
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Volume |
5 |
Issue |
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Pages |
450-460 |
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Keywords |
A3 Journal article; Condensed Matter Theory (CMT) |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:21182 |
Serial |
2596 |
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Author |
Nikolaev, A.V.; Michel, K.H.; Copley, J.R.D. |
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Title |
Orientational disorder and order in C60-fullerite and in MC60-alkali metal fullerides |
Type |
H3 Book chapter |
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Year |
1999 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
183-214 |
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Keywords |
H3 Book chapter; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Thesis |
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Publisher |
Plenum Press |
Place of Publication |
New York |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:28505 |
Serial |
2515 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Ab initio approach to superexchange interactions in alkali doped fullerides AC60 |
Type |
P1 Proceeding |
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Year |
2004 |
Publication |
AIP conference proceedings
T2 – 18th International Winterschool/Euroconference on Electronic Properties, of Novel Materials, MAR 06-JUN 13, 2004, Kirchberg, AUSTRIA |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
393-396 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
The superexchange interactions between the fullerenes arise as a result of the electron transfer from the C-60 molecule to the alkali atom and back. We present a scheme, which is a configuration interaction approach based on the valence bond (Heitler-London) method. The effect of superexchange is described together with chemical bonding by constructing and solving a secular equation, rather than by using a perturbation treatment. We have considered 180degrees and 90degrees superexchange for the C-60 Cs-C-60 pathways. The calculations account for unusual electronic properties of polymer orthorhombic and quenched cubic phases of CsC60: two lines in nuclear magnetic resonance experiments, the development of a spin-singlet ground state and a decrease of magnetic susceptibility as T-->0. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York |
Editor |
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Language |
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Wos |
000224699400085 |
Publication Date |
2004-11-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
723 |
Series Issue |
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Edition |
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ISSN |
0-7354-0204-3 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ lucian @ c:irua:103752 |
Serial |
27 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Electric quadrupole interactions and the γ-α phase transition in Ce: the role of conduction electrons |
Type |
A1 Journal article |
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Year |
2000 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
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Volume |
17 |
Issue |
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Pages |
15-32 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Berlin |
Editor |
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Language |
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Wos |
000089339900004 |
Publication Date |
2003-05-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1434-6028; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.461 |
Times cited |
8 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.461; 2000 IF: 2.077 |
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Call Number |
UA @ lucian @ c:irua:34338 |
Serial |
888 |
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| Permanent link to this record |
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Author |
Nikolaev, A.V.; Michel, K.H. |
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Title |
Electronic structure and electric quadrupoles of a polymerized chain in solid AC60 |
Type |
A1 Journal article |
| |
Year |
2001 |
Publication |
Solid state communications |
Abbreviated Journal |
Solid State Commun |
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Volume |
117 |
Issue |
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Pages |
739-743 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
000167538300010 |
Publication Date |
2002-07-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0038-1098; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.554 |
Times cited |
10 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.554; 2001 IF: 1.381 |
|
| |
Call Number |
UA @ lucian @ c:irua:36881 |
Serial |
1009 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Nikolaev, A.V.; Michel, K.H. |
|
| |
Title |
Elusive s-f intrasite interactions and double exchange in solids: ferromagnetic versus nonmagnetic ground state |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
Journal of experimental and theoretical physics |
Abbreviated Journal |
J Exp Theor Phys+ |
|
| |
Volume |
109 |
Issue |
2 |
Pages |
286-292 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
From the theory of many-electron states in atoms, we know that there exists a strong Coulomb repulsion, which results in the electronic term structure of atoms and is responsible for Hunds rules. By expanding the Coulomb on-site repulsion into a multipolar series, we derive this interaction and show that it is also present in solids as a correlation effect, which means that the interaction requires a multideterminant version of the Hartree-Fock method. Of particular interest is the case where this interaction couples states of localized ( f) and delocalized ( s) electrons. We show that the interaction is bilinear in the creation/annihilation operators for localized electrons and bilinear in the operators for conduction electrons. To study the coupling, we consider a simple model in the framework of an effective limited configuration interaction method with one localized f-electron and one itinerant s-electron per crystal site. The on-site multipole interaction between the f- and s-electrons is explicitly taken into account. It is shown that depending on the low-lying excitation spectrum imposed by the crystal electric field, the model can lead not only to ferromagnetism but also to a nonmagnetic state. The model is relevant for solids with localized and itinerant electron states. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Woodbury, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
000270506500014 |
Publication Date |
2009-09-18 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1063-7761;1090-6509; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.196 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.196; 2009 IF: 0.871 |
|
| |
Call Number |
UA @ lucian @ c:irua:79163 |
Serial |
1027 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Nikolaev, A.V.; Michel, K.H. |
|
| |
Title |
Many electron- and hole terms of molecular ions C60n\pm |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
Coupling In Chemistry And Physics |
Abbreviated Journal |
Adv Quantum Chem |
|
| |
Volume |
44 |
Issue |
|
Pages |
305-312 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
|
| |
Language |
|
Wos |
000188940800019 |
Publication Date |
2004-05-19 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0065-3276; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.196 |
Times cited |
1 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.196; 2003 IF: 0.375 |
|
| |
Call Number |
UA @ lucian @ c:irua:104131 |
Serial |
1942 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Nikolaev, A.V.; Michel, K.H. |
|
| |
Title |
Microscopic theory of quadrupolar oredring in TmTe |
Type |
A1 Journal article |
| |
Year |
2001 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
63 |
Issue |
|
Pages |
1-10 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
|
| |
Language |
|
Wos |
000167402100025 |
Publication Date |
2002-07-27 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
7 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2001 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:36882 |
Serial |
2033 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Nikolaev, A.V.; Michel, K.H. |
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| |
Title |
Microscopic theory of the rhombohedral phase and transition to the monoclinic phase of solid C70 |
Type |
A1 Journal article |
| |
Year |
1996 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
54 |
Issue |
18 |
Pages |
12733-12743 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Starting from a model of microscopic interactions between C-70 molecules, we have developed a theory which describes the orientational dynamics and its coupling to lattice displacements in the rhombohedral phase of C-70 fullerite. The Landau free energy is calculated. We obtain a first-order phase transition to a monoclinic structure with the space group P2(1)/m. The transition is driven by the condensation of orientational quadrupoles at the F point of the Brillouin zone of the rhombohedral lattice. We find no evidence that the monoclinic structure is connected with the freezing in of orientations around the fivefold molecular axis. We calculate the lattice strains that are associated with the transition to the monoclinic structure. The theory is compared with a range of experimental data on the phase transition. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| |
Language |
|
Wos |
A1996VT68200028 |
Publication Date |
2002-07-27 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.736 |
Times cited |
5 |
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ lucian @ c:irua:16357 |
Serial |
2034 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Nikolaev, A.V.; Michel, K.H. |
|
| |
Title |
Molecular terms and optical transitions of C60n+/- molecular ions |
Type |
P1 Proceeding |
| |
Year |
2002 |
Publication |
AIP conference proceedings
T2 – 16th International Winterschool on Electronic Properties of Novel, Materials, MAR 02-09, 2002, KIRCHBERG, AUSTRIA |
Abbreviated Journal |
|
|
| |
Volume |
|
Issue |
|
Pages |
417-420 |
|
| |
Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
|
| |
Abstract |
We have studied the molecular energy terms of the hole configurations (h(u)(+))(m), m=2,3,4,5 of C-60(m+) cations and the electronic configurations (t(1u))(n) n=2,3,4, as well as (t(1u))(n-1)t(1g) of the C-60(n-) anions. The lowest terms (within an energy span of 0.03 eV) for C-60(2+) are three triplets T-3(1g), (3)G(g), T-3(2g) and for C-60(3+) are three quartets T-4(1u), (4)G(u), T-4(2u), which favor Jahn-Teller distortions. For the ground state of C-60(2-) we find a triplet T-3(1g) in agreement with Hund's rules. Our method takes into account intramolecular direct and exchange multipolar Coulomb interactions. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
New York |
Editor |
|
|
| |
Language |
|
Wos |
|
Publication Date |
0000-00-00 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
633 |
Series Issue |
|
Edition |
|
|
| |
ISSN |
0-7354-0088-1 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:103905 |
Serial |
2187 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Nikolaev, A.V.; Michel, K.H. |
|
| |
Title |
Quantum charge density fluctuations and the γ-α phase transition in Ce |
Type |
A1 Journal article |
| |
Year |
1999 |
Publication |
European physical journal : B : condensed matter and complex systems |
Abbreviated Journal |
Eur Phys J B |
|
| |
Volume |
9 |
Issue |
|
Pages |
619-634 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
|
|
| |
Address |
|
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
Berlin |
Editor |
|
|
| |
Language |
|
Wos |
000081615500009 |
Publication Date |
2002-08-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1434-6028; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.461 |
Times cited |
19 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.461; 1999 IF: 1.705 |
|
| |
Call Number |
UA @ lucian @ c:irua:28504 |
Serial |
2774 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Nikolaev, A.V.; Michel, K.H. |
|
| |
Title |
Superexchange and electron correlations in alkali fullerides AC60, A=K, Rb, Cs |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
122 |
Issue |
6 |
Pages |
064310-64314 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Superexchange interactions in alkali fullerides AC(60) are derived for C-60 molecular ions separated by interstitial alkali-metal ions. We use a multiconfiguration approach which comprises the lowest molecular orbital states of the C-60 molecule and the excited s and d states of the alkali-metal atom A. Interactions are described by the valence bond (Heitler-London) method for a complex (C-60 – A – C-60) – with two valence electrons. The electronic charge transfer between the alkali-metal atom and a neighboring C-60 molecule is not complete. The occupation probability of excited d and s states of the alkali atom is not negligible. In correspondence with the relative positions of the C-60 molecules and A atoms in the polymer crystal, we consider 180degrees and 90degrees (angle) superexchange pathways. For the former case the ground state is found to be a spin singlet separated from a triplet at similar to20 K. For T < 20 K there appear strong spin correlations for the 180degrees superexchange pathway. The results are related to spin lattice relaxation experiments on CsC60 in the polymerized and in the quenched cubic phase. (C) 2005 American Institute of Physics. |
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| |
Address |
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| |
Corporate Author |
|
Thesis |
|
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| |
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
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| |
Language |
|
Wos |
000226918100018 |
Publication Date |
2005-02-02 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.965; 2005 IF: 3.138 |
|
| |
Call Number |
UA @ lucian @ c:irua:102740 |
Serial |
3377 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Nikolaev, A.V.; Michel, K.H. |
|
| |
Title |
Symmetry lowering at the structural phase transitions in NpO2 and UO2 |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
|
| |
Volume |
68 |
Issue |
5 |
Pages |
054112-054112,7 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The structural phase transitions with electric-quadrupole long-range order in NpO2 (Fm (3) over barm-->Pn (3) over barm) and UO2 (Fm (3) over barm-->Pa (3) over bar) are analyzed from a group theoretical point of view. In both cases, the symmetry lowering involves three quadrupolar components belonging to the irreducible representation T-2g (Gamma(5)) of O-h and condensing in a triple-q structure at the X point of the Brillouin zone. The Pa (3) over bar structure is close to Pn (3) over barm, but allows for oxygen displacements. The Pa (3) over bar ordering leads to an effective electrostatic attraction between electronic quadrupoles while the Pn (3) over barm ordering results in a repulsion between them. It is concluded that the Pn (3) over barm structure can be stabilized only through some additional process such as strengthening of the chemical bonding between Np and O. We also derive the relevant structure-factor amplitudes for Pn (3) over barm and Pa (3) over bar, and the effect of domains on resonant x-ray scattering experiments. |
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| |
Address |
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| |
Corporate Author |
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Thesis |
|
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000185240100038 |
Publication Date |
2003-08-29 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0163-1829;1095-3795; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.836 |
Times cited |
15 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.836; 2003 IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:94847 |
Serial |
3405 |
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| Permanent link to this record |
| |
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| |
|
Author |
Nikolaev, A.V.; Lamoen, D.; Partoens, B. |
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| |
Title |
Extension of the basis set of linearized augmented plane wave (LAPW) method by using supplemented tight binding basis functions |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
|
| |
Volume |
145 |
Issue |
145 |
Pages |
014101 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
|
| |
Abstract |
In order to increase the accuracy of the linearized augmented plane wave (LAPW) method, we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the ul-component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets. |
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| |
Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000379584700003 |
Publication Date |
2016-07-05 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
|
| |
Notes |
A.V.N. acknowledges useful discussions with B. Verberck, E. V. Tkalya, and A. V. Bibikov. |
Approved |
Most recent IF: 2.965 |
|
| |
Call Number |
c:irua:134290 |
Serial |
4099 |
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| Permanent link to this record |
| |
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| |
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Author |
Niklas, K.J.; Shi, P.; Gielis, J.; Schrader, J.; Niinemets, U. |
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| |
Title |
Editorial: leaf functional traits : ecological and evolutionary implications |
Type |
Editorial |
| |
Year |
2023 |
Publication |
Frontiers in plant science |
Abbreviated Journal |
|
|
| |
Volume |
14 |
Issue |
|
Pages |
1169558-5 |
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| |
Keywords |
Editorial; Sustainable Energy, Air and Water Technology (DuEL) |
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| |
Abstract |
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000964122500001 |
Publication Date |
2023-03-21 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1664-462x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
5.6 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 5.6; 2023 IF: 4.298 |
|
| |
Call Number |
UA @ admin @ c:irua:196076 |
Serial |
7834 |
|
| Permanent link to this record |
| |
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| |
|
Author |
Nihoul, G.; Leroux, C.; Cesari, C.; Van Tendeloo, G. |
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| |
Title |
Layered structures accomodating stoichiometry in M2X2O7 systems, as seen by diffraction and HREM |
Type |
A3 Journal article |
| |
Year |
1998 |
Publication |
Electron microscopy: vol. 2 |
Abbreviated Journal |
|
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| |
Volume |
|
Issue |
|
Pages |
295-296 |
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| |
Keywords |
A3 Journal article; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
|
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| |
Address |
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| |
Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
|
Editor |
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| |
Language |
|
Wos |
000077019900145 |
Publication Date |
0000-00-00 |
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| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
|
ISBN |
|
Additional Links |
UA library record; WoS full record; |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: NA |
|
| |
Call Number |
UA @ lucian @ c:irua:25669 |
Serial |
1810 |
|
| Permanent link to this record |
| |
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| |
|
Author |
Niessner, R.; Klockow, D.; Bruynseels, F.; Van Grieken, R. |
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| |
Title |
Investigation of heterogeneous reactions of PAH's on particle surfaces using laser microprobe mass analysis |
Type |
A1 Journal article |
| |
Year |
1985 |
Publication |
International journal of environmental analytical chemistry |
Abbreviated Journal |
|
|
| |
Volume |
22 |
Issue |
3/4 |
Pages |
281-295 |
|
| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
Artificially generated NaCl particles were coated with PAH's by using a condensation technique. These particles were exposed to reactive gases like ozone, bromine and nitrogen dioxide. The original as well as the exposed particles were investigated by fluorimetric analysis and by LAMMA (Laser Microprobe Mass Analysis) in the desorption mode, which allows the evaporation and characterization of surfaces of single particles. The results are interpreted in terms of possible heterogeneous atmospheric reactions. The reactivity of the considered PAH's towards nitrogen dioxide was found to be negligible. The structure of the reaction products formed with ozone was partially elucidated. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
A1985AZE2300009 |
Publication Date |
2007-07-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0306-7319 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:116576 |
Serial |
8124 |
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| Permanent link to this record |
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Author |
Niermann, T.; Verbeeck, J.; Lehmann, M. |
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Title |
Creating arrays of electron vortices |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
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Volume |
136 |
Issue |
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Pages |
165-170 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
We demonstrate the production of an ordered array of electron vortices making use of an electron optical setup consisting of two electrostatic biprisms. The biprism filaments are oriented nearly orthogonal with respect to each other in a transmission electron microscope. Matching the position of the filaments, we can choose to form different topological features in the electron wave. We outline the working principle of the setup and demonstrate fist experimental results. This setup partially bridges the gap between angular momentum carried by electron spin, which is intrinsic and therefore present in any position of the wave, and angular momentum carried by the vortex character of the wave, which can be extrinsic depending on the axis around which it is measured. (C) 2013 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000327884700021 |
Publication Date |
2013-10-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0304-3991; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.843 |
Times cited |
9 |
Open Access |
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Notes |
FP7; Countatoms; Vortex ECASJO_; |
Approved |
Most recent IF: 2.843; 2014 IF: 2.436 |
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Call Number |
UA @ lucian @ c:irua:112837UA @ admin @ c:irua:112837 |
Serial |
538 |
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| Permanent link to this record |
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Author |
Nicolau, F.; Gielis, J.; Simeone, A.L.; Simoes Lopes, D. |
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Title |
Exploring and selecting supershapes in virtual reality with line, quad, and cube shaped widgets |
Type |
P1 Proceeding |
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Year |
2022 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
21-28 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Supershapes are used in Parametric Design to model, literally, thou-sands of natural and man-made shapes with a single 6 parameter formula. However, users are left to probe such a rich yet dense collection of supershapes using a set of independent 1-D sliders. Some of the formula’s parameters are non-linear in nature, making them particularly difficult to grasp with conventional 1-D sliders alone. VR appears as a promising setting for Parametric Design with supershapes since it empowers users with more natural visual inspection and shape browsing techniques, with multiple solutions being displayed at once and the possibility to design more interesting forms of slider interaction. In this work, we propose VR shape widgets that allow users to probe and select supershapes from a multitude of solutions. Our designs take leverage on thumbnails, mini-maps, haptic feedback and spatial interaction, while supporting 1-D, 2-D and 3-D supershape parameter spaces. We conducted a user study (N = 18) and found that VR shape widgets are effective, more efficient, and natural than conventional VR 1-D sliders while also usable for users without prior knowledge on supershapes. We also found that the proposed VR widgets provide a quick overview of the main supershapes, and users can easily reach the desired solution without having to perform fine-grain handle manipulations. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000828657500003 |
Publication Date |
2022-04-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
978-1-6654-9617-9 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:188471 |
Serial |
7161 |
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| Permanent link to this record |
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Author |
Nicolas-Boluda, A.; Yang, Z.; Dobryden, I.; Carn, F.; Winckelmans, N.; Pechoux, C.; Bonville, P.; Bals, S.; Claesson, P.M.; Gazeau, F.; Pileni, M.P. |
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Title |
Intracellular fate of hydrophobic nanocrystal self-assemblies in tumor cells |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
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Volume |
30 |
Issue |
40 |
Pages |
2004274-15 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Control of interactions between nanomaterials and cells remains a biomedical challenge. A strategy is proposed to modulate the intralysosomal distribution of nanoparticles through the design of 3D suprastructures built by hydrophilic nanocrystals (NCs) coated with alkyl chains. The intracellular fate of two water-dispersible architectures of self-assembled hydrophobic magnetic NCs: hollow deformable shells (colloidosomes) or solid fcc particles (supraballs) is compared. These two self-assemblies display increased cellular uptake by tumor cells compared to dispersions of the water-soluble NC building blocks. Moreover, the self-assembly structures increase the NCs density in lysosomes and close to the lysosome membrane. Importantly, the structural organization of NCs in colloidosomes and supraballs are maintained in lysosomes up to 8 days after internalization, whereas initially dispersed hydrophilic NCs are randomly aggregated. Supraballs and colloidosomes are differently sensed by cells due to their different architectures and mechanical properties. Flexible and soft colloidosomes deform and spread along the biological membranes. In contrast, the more rigid supraballs remain spherical. By subjecting the internalized suprastructures to a magnetic field, they both align and form long chains. Overall, it is highlighted that the mechanical and topological properties of the self-assemblies direct their intracellular fate allowing the control intralysosomal density, ordering, and localization of NCs. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000559913300001 |
Publication Date |
2020-08-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1616-301x |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
19 |
Times cited |
11 |
Open Access |
Not_Open_Access |
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Notes |
; F.G. and M.P.P. contributed equally to this work. Dr. J. Teixeira from Laboratoire Leon Brillouin CEA Saclay is thanked for fruitful discussions on SAXS measurement. Dr. J.M. Guinier is thanked for cryoTEM experiments. A.N.-B. received a Ph.D. fellowship from the Institute thematique multi-organismes (ITMO) Cancer and the doctoral school Frontieres du Vivant (FdV)-Programme Bettencourt and the Fondation ARC pour la recherche sur le cancer. ; |
Approved |
Most recent IF: 19; 2020 IF: 12.124 |
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Call Number |
UA @ admin @ c:irua:171145 |
Serial |
6551 |
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Author |
Nicholls, D.; Li, R.R.; Ware, B.; Pansegrau, C.; Çakir, D.; Hoffmann, M.R.; Oncel, N. |
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Title |
Scanning tunneling microscopy and density functional theory study on zinc(II)-phthalocyanine tetrasulfonic acid on bilayer epitaxial graphene on silicon carbide(0001) |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
119 |
Issue |
119 |
Pages |
9845-9850 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Zinc(II)-phthalocyanine tetrasulfonic acid (Zn-PcS) molecules physisorbed on bilayer epitaxial graphene on silicon carbide (SiC(0001)) were studied by using scanning tunneling microscopy/spectroscopy (STM/STS) and density functional theory (DFT). Two different methods were used to deposit Zn-PcS molecules and regardless of the method being used, the surface coverage stayed very low indicating the weakness of surface-molecule interaction. STS measurements revealed that derivative of tunneling current with respect to voltage (dI/dV) measured on Zn-PcS molecules did not exhibit the characteristic dip observed on dI/dV curves of pristine bilayer epitaxial graphene. DFT calculations show that the energy of the lowest unoccupied molecular orbital (LUMO) of the Zn-PcS molecule is below the Dirac point of graphene which enhances local density of states (LDOS). We attribute the disappearance of the dip in the dI/dV curves measured on the Zn-PcS/bilayer system to the LUMO of Zn-PcS. Charge density calculations along Zn-PcS/graphene interface reveal that there is a small charge transfer from graphene to the molecule. Calculated adsorption energy (3.13 eV) of the molecule is notably low and is consistent with the observed low surface coverage at room temperature. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Washington, D.C. |
Editor |
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Language |
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Wos |
000354339000020 |
Publication Date |
2015-04-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1932-7447;1932-7455; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
3 |
Open Access |
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Notes |
; We gratefully acknowledge the NSF (Grant Nos.: DMR-1306101, EPS-814442, and EPS-1354366) for financial support. ; |
Approved |
Most recent IF: 4.536; 2015 IF: 4.772 |
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Call Number |
c:irua:126370 |
Serial |
2947 |
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Author |
Nicholas, R.J.; Watts, M.; Howell, D.F.; Peeters, F.M.; Wu, X.G.; Devreese, J.T.; van Bockstal, L.; Herlach, F.; Langerak, C.J.G.M.; Singleton, J.; Chevy, A. |
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Title |
Cyclotron resonance of both magnetopolaron branches for polar and neutral optic phonon coupling in the layer compound InSe |
Type |
A1 Journal article |
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Year |
1992 |
Publication |
Pysical review: B |
Abbreviated Journal |
Phys Rev B |
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Volume |
45 |
Issue |
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Pages |
12144 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
A1992HV74700089 |
Publication Date |
2002-07-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0163-1829;1095-3795; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.736 |
Times cited |
21 |
Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ lucian @ c:irua:2906 |
Serial |
603 |
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| Permanent link to this record |
