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“Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation”. Cai Y, Michiels R, De Luca F, Neyts E, Tu X, Bogaerts A, Gerrits N, The Journal of Physical Chemistry C 128, 8611 (2024). http://doi.org/10.1021/acs.jpcc.4c01110
Abstract: Density functional theory is widely used to gain insights into molecule−metal surface reaction networks, which is important for a better understanding of catalysis. However, it is well-known that generalized gradient approximation (GGA)
density functionals (DFs), most often used for the study of reaction networks, struggle to correctly describe both gas-phase molecules and metal surfaces. Also, GGA DFs typically underestimate reaction barriers due to an underestimation of the selfinteraction energy. Screened hybrid GGA DFs have been shown to reduce this problem but are currently intractable for wide usage. In this work, we use a more affordable meta-GGA (mGGA) DF in combination with a nonlocal correlation DF for the first time to study and gain new insights into a catalytically important surface
reaction network, namely, CO2 hydrogenation on Cu. We show that the mGGA DF used, namely, rMS-RPBEl-rVV10, outperforms typical GGA DFs by providing similar or better predictions for metals and molecules, as well as molecule−metal surface adsorption
and activation energies. Hence, it is a better choice for constructing molecule−metal surface reaction networks.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 3.7
DOI: 10.1021/acs.jpcc.4c01110
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“Electrical and thermal transport of composite fermions”. Karavolas VC, Triberis GP, Peeters FM, Physical review : B : condensed matter and materials physics 56, 15289 (1997). http://doi.org/10.1103/PhysRevB.56.15289
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 11
DOI: 10.1103/PhysRevB.56.15289
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“The cathedral of Bari, Italy: evaluation of environmental effects on stone decay phenomena”. Torfs K, Van Grieken R, Zezza F, Garcia N, Macri F, Studies in conservation = Études de conservation 42, 193 (1997). http://doi.org/10.2307/1506750
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.2307/1506750
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“Padé, approximants for the groundstate energy of closed-shell quantum dots”. Gonzalez A, Partoens B, Peeters FM, Physical review : B : condensed matter and materials physics 56, 15740 (1997). http://doi.org/10.1103/PhysRevB.56.15740
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 18
DOI: 10.1103/PhysRevB.56.15740
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“Extraction of environmental information from large aerosol data sets through combined application of cluster and factor analysis”. de Bock LA, Treiger B, van der Auwera L, Van Grieken RE, Microchimica acta 128, 191 (1998). http://doi.org/10.1007/BF01243049
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1007/BF01243049
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“Electron probe X-ray microanalysis for the assessment of homogeneity of candidate reference materials at the nanogram level”. Hoornaert S, Treiger B, Valkovic V, Van Grieken R, Microchimica acta 128, 207 (1998). http://doi.org/10.1007/BF01243051
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1007/BF01243051
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“Electron microscopy of carbon nanotubes and related structures”. Bernaerts D, Amelinckx S, Van Tendeloo G, van Landuyt J, The journal of physics and chemistry of solids 58, 1807 (1997). http://doi.org/10.1016/S0022-3697(98)80003-6
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.059
Times cited: 12
DOI: 10.1016/S0022-3697(98)80003-6
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“Barium-based manganites Ln1-xBaxMnO3 with Ln = {Pr, La}: phase transitions and magnetoresistance properties”. Barnabé, A, Millange F, Maignan A, Hervieu M, Raveau B, Van Tendeloo G, Laffez P, Chem. mater. 10, 252 (1998). http://doi.org/10.1021/cm9704084
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 48
DOI: 10.1021/cm9704084
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“Hall magnetometer in the ballistic regime”. Peeters FM, Li XQ, Applied physics letters 72, 572 (1998). http://doi.org/10.1063/1.120759
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.411
Times cited: 119
DOI: 10.1063/1.120759
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“The effect of sintering and Pd-doping on the conversion of CO to CO2 on SnO2 gas sensor materials”. Delabie L, Honoré, M, Lenaerts S, Huyberechts G, Roggen J, Maes G, Sensors And Actuators B-Chemical 44, 446 (1997). http://doi.org/10.1016/S0925-4005(97)00170-6
Abstract: The principal aim of this work is to study the effect of the processes of sintering and Pd doping of SnO2 gas sensor materials on the conversion of CO to CO2. For this purpose, the gas phase above screen printed sensor material is investigated using FTIR spectroscopy, while surface area, porosity and particle size measurements are performed on the SnO2 powders. During sintering, larger agglomerates of primary particles are formed, which results in a larger conversion degree of CO. The effect of Pd doping of the tin dioxide film on the CO conversion is more pronounced. The transformation of CO starts at a lower temperature and the conversion degree increases remarkably.
Keywords: A1 Journal article
Impact Factor: 5.401
DOI: 10.1016/S0925-4005(97)00170-6
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“Microprobe speciation analysis of inorganic solids by Fourier transform laser mass spectrometry”. Poels K, van Vaeck L, Gijbels R, Analytical chemistry 70, 504 (1998). http://doi.org/10.1021/ac9709108
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 6.32
Times cited: 32
DOI: 10.1021/ac9709108
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“Microstructure of YBa2Cu3O7-\delta Josephson junctions in relation to their properties”. Verbist K, Lebedev OI, Verhoeven MAJ, Winchern R, Rijnders AJHM, Blank DHA, Tafuri F, Bender H, Van Tendeloo G, Superconductor science and technology 11, 13 (1998). http://doi.org/10.1088/0953-2048/11/1/004
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.878
DOI: 10.1088/0953-2048/11/1/004
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“Observation of exciton states in silver halide nanoparticles by cryo-electron spectroscopic imaging and electron energy-loss spectroscopy”. Oleshko VP, Brichkin SB, Gijbels R, Jacob WA, Razumov VF, Mendeleev communications 7, 213 (1997)
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.741
Times cited: 5
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“New intermediate defect configuration in Si studied by in situ HREM irradiation”. Fedina L, Gutakovskii A, Aseev A, van Landuyt J, Vanhellemont J, Conference series of the Institute of Physics 157, 43 (1997)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
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“In-situ HREM irradiation study of point defect clustering in strained GexSi1-x/(001)Si heterostructure”. Fedina L, Lebedev OI, Van Tendeloo G, van Landuyt J, Conference series of the Institute of Physics 157, 55 (1997)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 1
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“TEM studies of processed Si device materials”. Vanhellemont J, Bender H, van Landuyt J, Conference series of the Institute of Physics 157, 393 (1997)
Abstract: Recent developments in the field of TEM characterisation of Si device materials are discussed and illustrated by a few case studies of material in different stages of various kinds of processing. Important challenges are the ever decreasing defect densities and device feature sizes. Defect delineation techniques using large area inspection tools yielding accurate coordinates of the defects to be studied have therefore become an essential part of the TEM analysis procedure. The possibility to transfer these defect coordinates without loss of accuracy to tools for local TEM specimen preparation is also a conditio sine qua non for a successful analysis. Insitu TEM remains important as dynamic processes can be observed and analysed under well defined experimental conditions. As case studies illustrating new developments, results are presented on defects in as-grown Ct silicon, on in-situ studies in processed silicon, on problem sites in advanced integrated circuit structures and on assessment of localised strain fields in the nm size scale.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
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“Study of ramp-type Josephson junctions by HREM”. Verbist K, Lebedev OI, Van Tendeloo G, Verhoeven MAJ, Rijnders AJHM, Blank DHA, Electronic Applications, Vol 2: Large Scale And Power Applications , 49 (1997)
Abstract: Structural aspects of ramp-type Josephson junctions based on REBa2Cu3O7-delta high-T-c superconductors, are investigated by cross-section transmission electron microscopy and results related to fabrication process or physical properties. The barrier layer material is PrBa2Cu3-xGaxO7-delta. The ramp-geometry depends on the etching conditions. High levels of Ga doping (x>0.7) influence the microstructure of the barrier layer thereby changing the junctions properties.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
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“On the mechanism of {111}-defect formation in silicon studies by in situ electrin irradiation in a high resolution electron microscope”. Fedina L, Gutakovskii A, Aseev A, van Landuyt J, Vanhellemont J, Philosophical magazine: A: physics of condensed matter: defects and mechanical properties 77, 423 (1998)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 23
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“Voidites in polycrystalline natural diamond”. Chen JH, Bernaerts D, Seo JW, Van Tendeloo G, Kagi H, Philosophical magazine letters 77, 135 (1998). http://doi.org/10.1080/095008398178561
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 0.941
Times cited: 7
DOI: 10.1080/095008398178561
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“A new model for the (2x1) reconstructed CoSi2-Si(100) interface”. Buschmann V, Fedina L, Rodewald M, Van Tendeloo G, Philosophical magazine letters 77, 147 (1998). http://doi.org/10.1080/095008398178589
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 0.941
Times cited: 10
DOI: 10.1080/095008398178589
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“Synthesis and structure of Bi14O20(SO4), a new bismuth oxide sulfate”. Francesconi MG, Kirbyshire AL, Greaves C, Richard O, Van Tendeloo G, Chem. mater. 10, 626 (1998). http://doi.org/10.1021/cm9706255
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 9.466
Times cited: 30
DOI: 10.1021/cm9706255
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“Polaron effect on D- centers in weakly polar semiconductors”. Shi JM, Peeters FM, Farias GA, Freire JAK, Hai GQ, Devreese JT, Bednarek S, Adamowski J, Physical review : B : condensed matter and materials physics 57, 3900 (1998). http://doi.org/10.1103/PhysRevB.57.3900
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 3.836
Times cited: 28
DOI: 10.1103/PhysRevB.57.3900
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“TEM investigation of the microstructure and defects of CuZr martensite: 1: morphology and twin systems”. Seo JW, Schryvers D, Acta materialia 46, 1165 (1998). http://doi.org/10.1016/S1359-6454(97)00333-9
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.301
Times cited: 46
DOI: 10.1016/S1359-6454(97)00333-9
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“TEM investigation of the microstructure and defects of CuZr martensite: 2: planar defects”. Seo JW, Schryvers D, Acta materialia 46, 1177 (1998). http://doi.org/10.1016/S1359-6454(97)00334-0
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 5.301
Times cited: 21
DOI: 10.1016/S1359-6454(97)00334-0
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“DX-center and pressure effects on electronic structure of a δ-doped quantum barrier”. Shi JM, Koenraad PM, van de Stadt AFW, Peeters FM, Devreese JT, Wolter JH, Superlattices and microstructures 23, 83 (1998). http://doi.org/10.1006/spmi.1996.0327
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Theory of quantum systems and complex systems
Impact Factor: 2.123
DOI: 10.1006/spmi.1996.0327
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“Precision magnetometry on a submicron scale: magnetisation of superconducting quantum dots”. Geim AK, Grigorieva IV, Lok JGS, Maan JC, Dubonos SV, Li XQ, Peeters FM, Nazarov YV, Superlattices and microstructures 23, 151 (1998). http://doi.org/10.1006/spmi.1996.0199
Abstract: We report on magnetisation of individual superconducting particles with size down to 0.1 micron. The non-invasive access to properties of such small objects has become possible using submicron Hall probes which detect a local magnetic field and work effectively as micro-fluxmeters similar to, e.g., SQUIDs but with an effective detection loop of only about a square micron. We have found that the spatial confinement of superconductivity in a small volume gives rise to dramatic changes in thermodynamic properties of mesoscopic superconductors. (C) 1998 Academic Press Limited.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.123
Times cited: 12
DOI: 10.1006/spmi.1996.0199
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“From VO2(B) to VO2(R): theoretical structures of VO2 polymorphs and in situ electron microscopy”. Leroux C, Nihoul G, Van Tendeloo G, Physical review : B : condensed matter and materials physics 57, 5111 (1998). http://doi.org/10.1103/PhysRevB.57.5111
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.836
Times cited: 122
DOI: 10.1103/PhysRevB.57.5111
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“Heavy metals in sediments from the Paraguay river: a preliminary study”. Facetti J, Dekov VM, Van Grieken R, The science of the total environment 209, 79 (1998). http://doi.org/10.1016/S0048-9697(97)00299-4
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
DOI: 10.1016/S0048-9697(97)00299-4
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“Bond geometry and phase transition mechanism of H-bonded ferroelectricity”. Bussmann-Holder A, Michel KH, Physical review letters 80, 2173 (1998). http://doi.org/10.1103/PhysRevLett.80.2173
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 8.462
Times cited: 81
DOI: 10.1103/PhysRevLett.80.2173
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“Electron microscopy studies of martensite microstructures”. Schryvers D, Journal de physique: 4 C5, 109 (1997). http://doi.org/10.1051/jp4:1997517
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 2
DOI: 10.1051/jp4:1997517
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