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Author Hellar-Kihampa, H.; Potgieter-Vermaak, S.; van Meel, K.; Gatto Rotondo, G.; Kishimba, M.; Van Grieken, R.
Title Elemental composition of bottom-sediments from Pangani river basin, Tanzania : lithogenic and anthropogenic sources Type A1 Journal article
Year 2012 Publication Toxicological and environmental chemistry Abbreviated Journal
Volume 94 Issue 3 Pages 525-544
Keywords A1 Journal article; Pharmacology. Therapy; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract River-bed sediments from the Pangani basin, Tanzania, were characterized for elemental compositions, following contamination risks from rapid expansions of human activities in the area. Samples were collected during two individual seasons and analyzed by high-polarizing beam energy dispersive X-ray fluorescence (EDXRF) for eight major and 14 trace elements. Evaluation of enrichment factors (EFs) was used to investigate the elemental flux and assess the contributions of natural and anthropogenic influences. The abundances of the major elements followed the order Si > Al > Fe > Ca > K > Ti > Mn > P, similar to that of the upper earth's crust, and were generally from the weathering of the bed-rock. The high concentrations of typical anthropogenic trace-elements (Cr < 160 mg kg−1, V < 85 mg kg−1, Ni < 60 mg kg−1, Cu < 87 mg kg−1, La < 90 mg kg−1) coupled with high EFs (>2) in some locations indicated contamination associated with agricultural and industrial activities. Factor analysis extracted five principal components that contributed to 96.0% of the total observed variance. The results indicated that river-bed sediments of the Pangani basin were influenced to a larger extent by lithogenic sources than anthropogenic impacts.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000304276100007 Publication Date 2012-01-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0277-2248 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:97080 Serial 7889
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Author Semenov, M.Y.; Khodzher, T.V.; Obolkin, V.A.; Domysheva, V.M.; Golobokova, L.P.; Kobeleva, N.A.; Netsvetaeva, O.G.; Potemkin, V.L.; Van Grieken, R.; Fukuzaki, N.
Title Assessing the acidification risk in the Lake Baikal region Type A1 Journal article
Year 2006 Publication Chemistry and ecology Abbreviated Journal
Volume 22 Issue 1 Pages 1-11
Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000236110800001 Publication Date 2006-03-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0275-7540 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited Open Access
Notes Approved no
Call Number UA @ admin @ c:irua:56510 Serial 7496
Permanent link to this record
 
 
Author Matthai, C.C.; March, N.H.; Lamoen, D.
Title Supercooled molecular liquids and the glassy phases of chemically bonded N, P, As, Si and Ge Type A1 Journal article
Year 2009 Publication Physics and chemistry of liquids Abbreviated Journal Phys Chem Liq
Volume 47 Issue 6 Pages 607-613
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Glassy phases which have insulating character exist for a variety of monatomic species. By contrast, until recently, it has been possible to make bulk metallic glasses (BMG) by vitrification only for multicomponent systems. After a relatively brief summary on supercooling of a few molecular liquids, we review some of the recently reported results on molecular assemblies of the series N, P, As and amorphous Si and Ge. Based on these results, we suggest that the transition metals with their directional bonding might be suitable candidates for the production of BMG by vitrification.
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000273047400003 Publication Date 2009-11-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9104;1029-0451; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.145 Times cited 1 Open Access
Notes BoF Approved Most recent IF: 1.145; 2009 IF: 0.580
Call Number UA @ lucian @ c:irua:80653 Serial 3376
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Author Leys, F.E.; March, N.H.; Lamoen, D.
Title Relativistic virial relations for both homogeneous and spatially varying electron liquids Type A1 Journal article
Year 2004 Publication Physics And Chemistry Of Liquids Abbreviated Journal Phys Chem Liq
Volume 42 Issue Pages 423-431
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000222750800010 Publication Date 2004-07-16
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9104;1029-0451; ISBN Additional Links UA library record; WoS full record;
Impact Factor 1.145 Times cited Open Access
Notes Approved Most recent IF: 1.145; 2004 IF: 0.478
Call Number UA @ lucian @ c:irua:47379 Serial 2862
Permanent link to this record
 
 
Author Alonso, J.A.; López, M.J.; March, N.H.; Lamoen, D.
Title Some properties of a model liquid of C60 buckyballs Type A1 Journal article
Year 2002 Publication Physics And Chemistry Of Liquids Abbreviated Journal Phys Chem Liq
Volume 40 Issue Pages 457
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000178012900008 Publication Date 2004-04-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9104;1029-0451; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.145 Times cited 4 Open Access
Notes Approved Most recent IF: 1.145; 2002 IF: 0.533
Call Number UA @ lucian @ c:irua:41407 Serial 3055
Permanent link to this record
 
 
Author Lamoen, D.; March, N.H.
Title Gradient expansion and beyond for stress tensor and tangential pressure deficit through a planar liquid-vapour interface Type A1 Journal article
Year 2000 Publication Physics And Chemistry Of Liquids Abbreviated Journal Phys Chem Liq
Volume 38 Issue Pages 495-504
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication London Editor
Language Wos 000087986300011 Publication Date 2007-07-08
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9104;1029-0451; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 1.145 Times cited 1 Open Access
Notes Approved Most recent IF: 1.145; 2000 IF: 0.267
Call Number UA @ lucian @ c:irua:27831 Serial 1362
Permanent link to this record
 
 
Author Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H.
Title Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I) Type A1 Journal article
Year 2020 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys
Volume 152 Issue 16 Pages 164116-164118
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract By means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000531819100001 Publication Date 2020-04-29
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 4.4 Times cited 14 Open Access
Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the TUBITAK under Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 4.4; 2020 IF: 2.965
Call Number UA @ admin @ c:irua:169543 Serial 6615
Permanent link to this record
 
 
Author Kandemir, A.; Peeters, F.M.; Sahin, H.
Title Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum Type A1 Journal article
Year 2018 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 149 Issue 8 Pages 084707
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants). Published by AIP Publishing.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000444035800044 Publication Date 2018-08-30
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 ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from TUBITAK under Project No. 117F095. F.M.P. was supported by the FLAG-ERA-TRANS<INF>2D</INF>TMD. ; Approved Most recent IF: 2.965
Call Number UA @ lucian @ c:irua:153711UA @ admin @ c:irua:153711 Serial 5115
Permanent link to this record
 
 
Author Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R.
Title Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential Type A1 Journal article
Year 2015 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 142 Issue 142 Pages 024902
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000348129700053 Publication Date 2015-01-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606;1089-7690; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 7 Open Access
Notes ; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ; Approved Most recent IF: 2.965; 2015 IF: 2.952
Call Number c:irua:123832 Serial 3267
Permanent link to this record
 
 
Author Singh, S.K.; Neek-Amal, M.; Peeters, F.M.
Title Electronic properties of graphene nano-flakes : energy gap, permanent dipole, termination effect, and Raman spectroscopy Type A1 Journal article
Year 2014 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 140 Issue 7 Pages 074304-74309
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The electronic properties of graphene nano-flakes (GNFs) with different edge passivation are investigated by using density functional theory. Passivation with F and H atoms is considered: C-Nc X-Nx (X = F or H). We studied GNFs with 10 < N-c < 56 and limit ourselves to the lowest energy configurations. We found that: (i) the energy difference Delta between the highest occupied molecular orbital and the lowest unoccupied molecular orbital decreases with N-c, (ii) topological defects (pentagon and heptagon) break the symmetry of the GNFs and enhance the electric polarization, (iii) the mutual interaction of bilayer GNFs can be understood by dipole-dipole interaction which were found sensitive to the relative orientation of the GNFs, (iv) the permanent dipoles depend on the edge terminated atom, while the energy gap is independent of it, and (v) the presence of heptagon and pentagon defects in the GNFs results in the largest difference between the energy of the spin-up and spin-down electrons which is larger for the H-passivated GNFs as compared to F-passivated GNFs. Our study shows clearly the effect of geometry, size, termination, and bilayer on the electronic properties of small GNFs. This study reveals important features of graphene nano-flakes which can be detected using Raman spectroscopy. (C) 2014 AIP Publishing LLC.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000332039900020 Publication Date 2014-02-20
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606;1089-7690; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 2.965 Times cited 30 Open Access
Notes ; This work was supported by the EU-Marie Curie IIF postdoctoral Fellowship/ 299855 (for M. N.-A.), the ESF-EuroGRAPHENE project CONGRAN, the Flemish Science Foundation (FWO-Vl), and the Methusalem Foundation of the Flemish Government. ; Approved Most recent IF: 2.965; 2014 IF: 2.952
Call Number UA @ lucian @ c:irua:115857 Serial 1002
Permanent link to this record
 
 
Author Nikolaev, A.V.; Prassides, K.; Michel, K.H.
Title Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides Type A1 Journal article
Year 1998 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 108 Issue Pages 4912-4923
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000072588400025 Publication Date 2002-07-26
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 14 Open Access
Notes Approved Most recent IF: 2.965; 1998 IF: 3.147
Call Number UA @ lucian @ c:irua:23985 Serial 338
Permanent link to this record
 
 
Author Lamoen, D.; Persson, B.N.J.
Title Adsorption of potassium and oxygen on graphite: a theoretical study Type A1 Journal article
Year 1998 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys
Volume 108 Issue Pages 3332-3341
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000074379600032 Publication Date 2002-07-26
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 91 Open Access
Notes Approved Most recent IF: 2.965; 1998 IF: 3.147
Call Number UA @ lucian @ c:irua:19420 Serial 64
Permanent link to this record
 
 
Author Lamoen, D.; Michel, K.H.
Title Crystal field, orientational order, and lattice contraction in solid C60 Type A1 Journal article
Year 1994 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 101 Issue Pages 1435-1443
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A model of the intermolecular potential in solid C-60, which is based on Born-Mayer repulsions, van der Waals attractions, and electrostatic multipoles, is presented. The potential is expanded in terms of multipolar rotator functions. The orientation-orientation interaction and the crystal field are calculated. The orientational phase transition to the Pa3 phase is studied with the methods of statistical mechanics. The discontinuity of the order parameter at the transition and the temperature evolution of the order parameter are calculated. The lattice contraction at the phase transition is evaluated. The influence of the lattice contraction on the crystal field and on the orientational order is studied.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1994NW97900058 Publication Date 2002-07-26
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 2.952 Times cited 39 Open Access
Notes Approved CHEMISTRY, PHYSICAL 54/144 Q2 # PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 9/35 Q2 #
Call Number UA @ lucian @ c:irua:9361 Serial 554
Permanent link to this record
 
 
Author Michel, K.H.
Title Molecular structure and orientational ordering in solid C60 Type A1 Journal article
Year 1992 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 97 Issue 7 Pages 5155-5162
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract A microscopic theory, which describes the orientational dynamics of C60 molecules in the face-centered cubic phase of C60-fullerite, is formulated or the case of a complex molecular structure. Interaction centers which comprise atoms, double bonds, and single bonds as molecular constituents contribute to the intermolecular potential. Orientation dependent physical properties are described in terms of symmetry-adapted rotator functions. It is found that a same set of rotator functions is sufficient even in the case of a complex molecular structure. Phase transition temperatures are discussed for various models of molecular structure.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos A1992JR33800062 Publication Date 2002-07-26
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 2.952 Times cited 20 Open Access
Notes Approved no
Call Number UA @ lucian @ c:irua:2973 Serial 2185
Permanent link to this record
 
 
Author Verberck, B.; Vliegenthart, G.A.; Gompper, G.
Title Orientational ordering in solid C60 fullerene-cubane Type A1 Journal article
Year 2009 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 130 Issue 15 Pages 154510,1-154510,14
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study the structure and phase behavior of fullerene-cubane C60·C8H8 by Monte Carlo simulation. Using a simple potential model capturing the icosahedral and cubic symmetries of its molecular constituents, we reproduce the experimentally observed phase transition from a cubic to an orthorhombic crystal lattice and the accompanying rotational freezing of the C60 molecules. We elaborate a scheme to identify the low-temperature orientations of individual molecules and to detect a pattern of orientational ordering similar to the arrangement of C60 molecules in solid C60. Our configuration of orientations supports a doubled periodicity along one of the crystal axes.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000265486300036 Publication Date 2009-04-22
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 8 Open Access
Notes Approved Most recent IF: 2.965; 2009 IF: 3.093
Call Number UA @ lucian @ c:irua:77258 Serial 2519
Permanent link to this record
 
 
Author Michel, K.H.; Verberck, B.; Hulman, M.; Kuzmany, H.; Krause, M.
Title Superposition of quantum and classical rotational motions in Sc2C2@C84 fullerite Type A1 Journal article
Year 2007 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 126 Issue 6 Pages 064304,1-15
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000244250200008 Publication Date 2007-02-09
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 14 Open Access
Notes Approved Most recent IF: 2.965; 2007 IF: 3.044
Call Number UA @ lucian @ c:irua:63628 Serial 3381
Permanent link to this record
 
 
Author Verberck, B.; Popov, V.N.; Nikolaev, A.V.; Lamoen, D.
Title Valence electronic charge density of distorted C60-monomers in polymerized KC60 and RbC60 Type A1 Journal article
Year 2004 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 121 Issue Pages 321
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000222112100035 Publication Date 2004-06-16
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 7 Open Access
Notes Approved Most recent IF: 2.965; 2004 IF: 3.105
Call Number UA @ lucian @ c:irua:47380 Serial 3830
Permanent link to this record
 
 
Author Leys, F.E.; March, N.H.; Lamoen, D.
Title Thermodynamic consistency and integral equations for the liquid structure Type A1 Journal article
Year 2002 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys
Volume 117 Issue Pages 10726
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000179495000031 Publication Date 2002-12-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0021-9606; ISBN Additional Links UA library record; WoS full record;
Impact Factor 2.965 Times cited Open Access
Notes Approved Most recent IF: 2.965; 2002 IF: 2.998
Call Number UA @ lucian @ c:irua:41406 Serial 3634
Permanent link to this record
 
 
Author Titantah, J.T.; Pierleoni, C.; Ryckaert, J.-P.
Title Single chain elasticity and thermoelasticity of polyethylene Type A1 Journal article
Year 2002 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 117 Issue 19 Pages 9028-9036
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Single-chain elasticity of polyethylene at theta point up to 90% of stretching with respect to its contour length is computed by Monte Carlo simulation of an atomistic model in continuous space. The elasticity law together with the free-energy and the internal energy variations with stretching are found to be very well represented by the wormlike chain model up to 65% of the chain elongation, provided the persistence length is treated as a temperature-dependent parameter. Beyond this value of elongation simple ideal chain models are not able to describe the Monte Carlo data in a thermodynamic consistent way. This study reinforces the use of the wormlike chain model to interpret experimental data on the elasticity of synthetic polymers in the finite extensibility regime, provided the chain is not yet in its fully stretched regime. Specific solvent effects on the elasticity law and the partition between energetic and entropic contributions to single chain elasticity are investigated. (C) 2002 American Institute of Physics.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000178934700046 Publication Date 2002-10-31
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 5 Open Access
Notes Approved Most recent IF: 2.965; 2002 IF: 2.998
Call Number UA @ lucian @ c:irua:103862 Serial 3018
Permanent link to this record
 
 
Author Verberck, B.; Michel, K.H.; Nikolaev, A.V.
Title Crystal structures of polymerized fullerides AC60, A=K, Rb, Cs, and alkali-mediated interactions Type A1 Journal article
Year 2002 Publication The journal of chemical physics Abbreviated Journal J Chem Phys
Volume 116 Issue 23 Pages 10462-10474
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Starting from a model of rigid interacting C-60 polymer chains on an orthorhombic lattice, we study the mutual orientation of the chains and the stability of the crystalline structures Pmnn and I2/m. We take into account (i) van der Waals interactions and electric quadrupole interactions between C-60 monomers on different chains as well as (ii) interactions of the monomers with the surrounding alkali atoms. The direct interactions (i) always lead to an antiferrorotational structure Pmnn with alternate orientation of the C-60 chains in planes (001). The interactions (ii) with the alkalis consist of two parts: translation-rotation (TR) coupling where the orientations of the chains interact with displacements of the alkalis, and quadrupolar electronic polarizability (ep) coupling, where the electric quadrupoles on the C-60 monomers interact with induced quadrupoles due to excited electronic d-states of the alkalis. Both interactions (ii) lead to an effective orientation-orientation interaction between the C-60 chains and always favor the ferrorotational structure I2/m, where C-60 chains have a same orientation. The structures Pmnn for KC60 and I2/m for Rb- and CsC60 are the result of a competition between the direct interaction (i) and the alkali-mediated interactions (ii). In Rb- and CsC60 the latter are found to be dominant, the preponderant role being played by the quadrupolar electronic polarizability of the alkali ions. (C) 2002 American Institute of Physics.
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000175905800044 Publication Date 2002-07-26
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 12 Open Access
Notes Approved Most recent IF: 2.965; 2002 IF: 2.998
Call Number UA @ lucian @ c:irua:103350 Serial 578
Permanent link to this record
 
 
Author Huvé, M.; Vannier, R.-N.; Nowogrocki, G.; Mairesse, G.; Van Tendeloo, G.
Title From Bi4V2O11 to Bi4V2O10.66: the VV-VIV transformation in the Aurovillius-type framework Type A1 Journal article
Year 1996 Publication Journal of materials chemistry Abbreviated Journal
Volume 6 Issue Pages 1339-1345
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Cambridge Editor
Language Wos A1996VC50700012 Publication Date 2004-04-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0959-9428;1364-5501; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor Times cited 63 Open Access
Notes Approved PHYSICS, MULTIDISCIPLINARY 6/79 Q1 #
Call Number UA @ lucian @ c:irua:17847 Serial 1287
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Author Fang, W.; Wang, X.; Li, S.; Hao, Y.; Yang, Y.; Zhao, W.; Liu, R.; Li, D.; Li, C.; Gao, X.; Wang, L.; Guo, H.; Yi, Y.
Title Plasma-catalytic one-step steam reforming of CH₄ to CH₃OH and H₂ promoted by oligomerized [Cu-O-Cu] species on zeolites Type A1 Journal article
Year 2024 Publication Green chemistry : cutting-edge research for a greener sustainable future Abbreviated Journal
Volume 26 Issue 9 Pages 5150-5154
Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Abstract Oligomerized [Cu-O-Cu] species are reported to be efficient in promoting plasma catalytic one-step steam reforming of methane to methanol and hydrogen, achieving 6.8% CH4 conversion and 73.1% CH3OH selectivity without CO2.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001195192800001 Publication Date 2024-04-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9262; 1463-9270 ISBN Additional Links UA library record; WoS full record
Impact Factor 9.8 Times cited Open Access
Notes Approved Most recent IF: 9.8; 2024 IF: 9.125
Call Number UA @ admin @ c:irua:205514 Serial 9165
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Author Pandey, T.; Peeters, F.M.; Milošević, M.V.
Title High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity Type A1 Journal article
Year 2023 Publication Journal of materials chemistry C : materials for optical and electronic devices Abbreviated Journal
Volume 11 Issue 33 Pages 11185-11194
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001041124900001 Publication Date 2023-07-26
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2050-7526; 2050-7534 ISBN Additional Links UA library record; WoS full record
Impact Factor 6.4 Times cited 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 6.4; 2023 IF: 5.256
Call Number UA @ admin @ c:irua:198296 Serial 8821
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Author Dong, H.M.; Liang, H.P.; Tao, Z.H.; Duan, Y.F.; Milošević, M.V.; Chang, K.
Title Interface thermal conductivities induced by van der Waals interactions Type A1 Journal article
Year 2024 Publication Physical chemistry, chemical physics Abbreviated Journal
Volume 26 Issue 5 Pages 4047-4051
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The interface heat transfer of two layers induced by van der Waals (vdW) contacts is theoretically investigated, based on first-principles calculations at low temperatures. The results suggest that out-of-plane acoustic phonons with low frequencies dominate the interface thermal transport due to the vdW interaction. The interface thermal conductivity is proportional to the cubic of temperature at very low temperatures, but becomes linearly proportional to temperature as temperature increases. We show that manipulating the strain alters vdW coupling, leading to increased interfacial thermal conductivity at the interface. Our findings provide valuable insights into the interface heat transport in vdW heterostructures and support further design and optimization of electronic and optoelectronic nanodevices based on vdW contacts. The heat transfer induced by van der Waals contacts is dominated by ZA phonons. The interface thermal conductivity is proportional to the cubic of temperature, but becomes linearly proportional to temperature as temperature increases.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001142323400001 Publication Date 2024-01-09
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.3 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 3.3; 2024 IF: 4.123
Call Number UA @ admin @ c:irua:202795 Serial 9050
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Author Gogoi, A.; Neyts, E.C.; Peeters, F.M.
Title Reduction-enhanced water flux through layered graphene oxide (GO) membranes stabilized with H3O+ and OH- ions Type A1 Journal article
Year 2024 Publication Physical chemistry, chemical physics Abbreviated Journal
Volume 26 Issue 13 Pages 10265-10272
Keywords A1 Journal article; Condensed Matter Theory (CMT); Modelling and Simulation in Chemistry (MOSAIC)
Abstract Graphene oxide (GO) is one of the most promising candidates for next generation of atomically thin membranes. Nevertheless, one of the major issues for real world application of GO membranes is their undesirable swelling in an aqueous environment. Recently, we demonstrated that generation of H3O+ and OH- ions (e.g., with an external electric field) in the interlayer gallery could impart aqueous stability to the layered GO membranes (A. Gogoi, ACS Appl. Mater. Interfaces, 2022, 14, 34946). This, however, compromises the water flux through the membrane. In this study, we report on reducing the GO nanosheets as a solution to this issue. With the reduction of the GO nanosheets, the water flux through the layered GO membrane initially increases and then decreases again beyond a certain degree of reduction. Here, two key factors are at play. Firstly, the instability of the H-bond network between water molecules and the GO nanosheets, which increases the water flux. Secondly, the pore size reduction in the interlayer gallery of the membranes, which decreases the water flux. We also observe a significant improvement in the salt rejection of the membranes, due to the dissociation of water molecules in the interlayer gallery. In particular, for the case of 10% water dissociation, the water flux through the membranes can be enhanced without altering its selectivity. This is an encouraging observation as it breaks the traditional tradeoff between water flux and salt rejection of a membrane.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001186465400001 Publication Date 2024-03-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.3 Times cited Open Access
Notes Approved Most recent IF: 3.3; 2024 IF: 4.123
Call Number UA @ admin @ c:irua:204792 Serial 9168
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Author Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H.
Title Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂ Type A1 Journal article
Year 2023 Publication Physical chemistry, chemical physics Abbreviated Journal
Volume 25 Issue 40 Pages 27141-27150
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001076998800001 Publication Date 2023-09-29
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record
Impact Factor 3.3 Times cited Open Access
Notes Approved Most recent IF: 3.3; 2023 IF: 4.123
Call Number UA @ admin @ c:irua:200284 Serial 9033
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Author Yorulmaz, U.; Šabani, D.; Yagmurcukardes, M.; Sevik, C.; Milošević, M.V.
Title High-throughput analysis of tetragonal transition metal Xenes Type A1 Journal article
Year 2022 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys
Volume 24 Issue 48 Pages 29406-29412
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We report a high-throughput first-principles characterization of the structural, mechanical, electronic, and vibrational properties of tetragonal single-layer transition metal Xenes (t-TMXs). Our calculations revealed 22 dynamically, mechanically and chemically stable structures among the 96 possible free-standing layers present in the t-TMX family. As a fingerprint for their structural identification, we identified four characteristic Raman active phonon modes, namely three in-plane and one out-of-plane optical branches, with various intensities and frequencies depending on the material in question. Spin-polarized electronic calculations demonstrated that anti-ferromagnetic (AFM) metals, ferromagnetic (FM) metals, AFM semiconductors, and non-magnetic semiconductor materials exist within this family, evidencing the potential of t-TMXs for further use in multifunctional heterostructures.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000892446100001 Publication Date 2022-11-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.3 Times cited 1 Open Access Not_Open_Access
Notes Approved Most recent IF: 3.3
Call Number UA @ admin @ c:irua:192762 Serial 7310
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Author Chaney, G.; Cakir, D.; Peeters, F.M.; Ataca, C.
Title Stability of adsorption of Mg and Na on sulfur-functionalized MXenes Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 44 Pages 25424-25433
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate the adsorption of Mg and Na adatoms on five M2CS2 monolayers (where M = Mo, Nb, Ti, V, and Zr) for battery applications. We assessed the stability of the adatom (i.e. Na and Mg)-monolayer systems by calculating adsorption and formation energies, as well as voltages as a function of surface coverage. For instance, we found that Mo2CS2 cannot support a full layer of Na nor even a single Mg atom. Na and Mg exhibit the strongest binding on Zr2CS2, followed by Ti2CS2, Nb2CS2 and V2CS2. Using the nudged elastic band method (NEB), we computed promising diffusion barriers for both dilute and nearly full ion surface coverage cases. In the dilute ion adsorption case, a single Mg and Na atom on Ti2CS2 experience similar to 0.47 eV and similar to 0.10 eV diffusion barriers between the lowest energy sites, respectively. For a nearly full surface coverage, a Na ion moving on Ti2CS2 experiences a similar to 0.33 eV energy barrier, implying a concentration-dependent diffusion barrier. Our molecular dynamics results indicate that the three (one) layers (layer) of the Mg (Na) ion on both surfaces of Ti2CS2 remain stable at T = 300 K. While, according to voltage calculations, Zr2CS2 can store Na up to three atomic layers, our MD simulations predict that the outermost layers detach from the Zr2CS2 monolayer due to the weak interaction between Na ions and the monolayer. This suggests that MD simulations are essential to confirm the stability of an ion-electrode system – an insight that is mostly absent in previous studies.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000716024400001 Publication Date 2021-10-22
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited 7 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:184075 Serial 7020
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Author Sozen, Y.; Yagmurcukardes, M.; Sahin, H.
Title Vibrational and optical identification of GeO₂ and GeO single layers : a first-principles study Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 37 Pages 21307-21315
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract In the present work, the identification of two hexagonal phases of germanium oxides (namely GeO2 and GeO) through the vibrational and optical properties is reported using density functional theory calculations. While structural optimizations show that single-layer GeO2 and GeO crystallize in 1T and buckled phases, phonon band dispersions reveal the dynamical stability of each structure. First-order off-resonant Raman spectral predictions demonstrate that each free-standing single-layer possesses characteristic peaks that are representative for the identification of the germanium oxide phase. On the other hand, electronic band dispersion analysis shows the insulating and large-gap semiconducting nature of single-layer GeO2 and GeO, respectively. Moreover, optical absorption, reflectance, and transmittance spectra obtained by means of G(0)W(0)-BSE calculations reveal the existence of tightly bound excitons in each phase, displaying strong optical absorption. Furthermore, the excitonic gaps are found to be at deep UV and visible portions of the spectrum, for GeO2 and GeO crystals, with energies of 6.24 and 3.10 eV, respectively. In addition, at the prominent excitonic resonances, single-layers display high reflectivity with a zero transmittance, which is another indication of the strong light-matter interaction inside the crystal medium.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000697364300001 Publication Date 2021-09-02
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 4.123 Times cited Open Access Not_Open_Access
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:181571 Serial 7044
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Author Nazar, N.D.; Vazifehshenas, T.; Ebrahimi, M.R.; Peeters, F.M.
Title Strong anisotropic optical properties of 8-Pmmn borophene : a many-body perturbation study Type A1 Journal article
Year 2021 Publication Physical Chemistry Chemical Physics Abbreviated Journal Phys Chem Chem Phys
Volume 23 Issue 30 Pages 16417-16422
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using first-principles many-body perturbation theory, we investigate the optical properties of 8-Pmmn borophene at two levels of approximations; the GW method considering only the electron-electron interaction and the GW in combination with the Bethe-Salpeter equation including electron-hole coupling. The band structure exhibits anisotropic Dirac cones with semimetallic character. The optical absorption spectra are obtained for different light polarizations and we predict strong optical absorbance anisotropy. The absorption peaks undergo a global redshift when the electron-hole interaction is taken into account due to the formation of bound excitons which have an anisotropic excitonic wave function.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000677722700001 Publication Date 2021-07-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1463-9076; 1463-9084 ISBN Additional Links UA library record; WoS full record
Impact Factor 4.123 Times cited 4 Open Access Not_Open_Access
Notes Approved Most recent IF: 4.123
Call Number UA @ admin @ c:irua:180385 Serial 7022
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