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| Author | Tchakoua, T.; Powell, A.D.; Gerrits, N.; Somers, M.F.; Doblhoff-Dier, K.; Busnengo, H.F.; Kroes, G.-J. | ||||
| Title | Simulating highly activated sticking of H₂ on Al(110) : quantum versus quasi-classical dynamics | Type | A1 Journal article | ||
| Year | 2023 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | |
| Volume | 127 | Issue | 11 | Pages | 5395-5407 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | We evaluate the importance of quantum effects on the sticking of H2 on Al(110) for conditions that are close to those of molecular beam experiments that have been done on this system. Calculations with the quasi-classical trajectory (QCT) method and with quantum dynamics (QD) are performed using a model in which only motion in the six molecular degrees of freedom is allowed. The potential energy surface used has a minimum barrier height close to the value recently obtained with the quantum Monte Carlo method. Monte Carlo averaging over the initial rovibrational states allowed the QD calculations to be done with an order of magnitude smaller computational expense. The sticking probability curve computed with QD is shifted to lower energies relative to the QCT curve by 0.21 to 0.05 kcal/mol, with the highest shift obtained for the lowest incidence energy. Quantum effects are therefore expected to play a small role in calculations that would evaluate the accuracy of electronic structure methods for determining the minimum barrier height to dissociative chemisorption for H2 + Al(110) on the basis of the standard procedure for comparing results of theory with molecular beam experiments. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000971346700001 | Publication Date | 2023-03-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447; 1932-7455 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor  |
3.7 | Times cited | Open Access | OpenAccess | |
| Notes | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | |||
| Call Number | UA @ admin @ c:irua:196071 | Serial | 8525 | ||
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| Author | Kavak, S.; Kadu, A.A.; Claes, N.; Sánchez-Iglesias, A.; Liz-Marzán, L.M.; Batenburg, K.J.; Bals, S. | ||||
| Title | Quantitative 3D Investigation of Nanoparticle Assemblies by Volumetric Segmentation of Electron Tomography Data Sets | Type | A1 Journal article | ||
| Year | 2023 | Publication | The journal of physical chemistry: C : nanomaterials and interfaces | Abbreviated Journal | |
| Volume | 127 | Issue | 20 | Pages | 9725-9734 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | Morphological characterization of nanoparticle assemblies and hybrid nanomaterials is critical in determining their structure-property relationships as well as in the development of structures with desired properties. Electron tomography has become a widely utilized technique for the three-dimensional characterization of nanoparticle assemblies. However, the extraction of quantitative morphological parameters from the reconstructed volume can be a complex and labor-intensive task. In this study, we aim to overcome this challenge by automating the volumetric segmentation process applied to three-dimensional reconstructions of nanoparticle assemblies. The key to enabling automated characterization is to assess the performance of different volumetric segmentation methods in accurately extracting predefined quantitative descriptors for morphological characterization. In our methodology, we compare the quantitative descriptors obtained through manual segmentation with those obtained through automated segmentation methods, to evaluate their accuracy and effectiveness. To show generality, our study focuses on the characterization of assemblies of CdSe/CdS quantum dots, gold nanospheres and CdSe/CdS encapsulated in polymeric micelles, and silica-coated gold nanorods decorated with both CdSe/CdS or PbS quantum dots. We use two unsupervised segmentation algorithms: the watershed transform and the spherical Hough transform. Our results demonstrate that the choice of automated segmentation method is crucial for accurately extracting the predefined quantitative descriptors. Specifically, the spherical Hough transform exhibits superior performance in accurately extracting quantitative descriptors, such as particle size and interparticle distance, thereby allowing for an objective, efficient, and reliable volumetric segmentation of complex nanoparticle assemblies. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000991752700001 | Publication Date | 2023-05-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.7 | Times cited | 2 | Open Access | OpenAccess |
| Notes | Fonds Wetenschappelijk Onderzoek, 1181122N ; Horizon 2020 Framework Programme, 861950 ; H2020 European Research Council, 815128 ; | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
| Call Number | EMAT @ emat @c:irua:196971 | Serial | 8793 | ||
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| Author | Teunissen, J.L.; Braeckevelt, T.; Skvortsova, I.; Guo, J.; Pradhan, B.; Debroye, E.; Roeffaers, M.B.J.; Hofkens, J.; Van Aert, S.; Bals, S.; Rogge, S.M.J.; Van Speybroeck, V. | ||||
| Title | Additivity of Atomic Strain Fields as a Tool to Strain-Engineering Phase-Stabilized CsPbI3Perovskites | Type | A1 Journal Article | ||
| Year | 2023 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
| Volume | 127 | Issue | 48 | Pages | 23400-23411 |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | CsPbI3 is a promising perovskite material for photovoltaic applications in its photoactive perovskite or black phase. However, the material degrades to a photovoltaically inactive or yellow phase at room temperature. Various mitigation strategies are currently being developed to increase the lifetime of the black phase, many of which rely on inducing strains in the material that hinder the black-to-yellow phase transition. Physical insight into how these strategies exactly induce strain as well as knowledge of the spatial extent over which these strains impact the material is crucial to optimize these approaches but is still lacking. Herein, we combine machine learning potential-based molecular dynamics simulations with our in silico strain engineering approach to accurately quantify strained large-scale atomic structures on a nanosecond time scale. To this end, we first model the strain fields introduced by atomic substitutions as they form the most elementary strain sources. We demonstrate that the magnitude of the induced strain fields decays exponentially with the distance from the strain source, following a decay rate that is largely independent of the specific substitution. Second, we show that the total strain field induced by multiple strain sources can be predicted to an excellent approximation by summing the strain fields of each individual source. Finally, through a case study, we illustrate how this additive character allows us to explain how complex strain fields, induced by spatially extended strain sources, can be predicted by adequately combining the strain fields caused by local strain sources. Hence, the strain additivity proposed here can be adopted to further our insight into the complex strain behavior in perovskites and to design strain from the atomic level onward to enhance their sought-after phase stability. | ||||
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| Language | Wos | 001116862000001 | Publication Date | 2023-12-07 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
3.7 | Times cited | Open Access | OpenAccess | |
| Notes | This work was supported by iBOF-21-085 PERsist (Special Research Fund of Ghent University, KU Leuven Research Fund, and the Research Fund of the University of Antwerp). S.M.J.R., T.B., and B.P. acknowledge financial support from the Research Foundation-Flanders (FWO) through two postdoctoral fellow- ships [grant nos. 12T3522N (S.M.J.R.) and 1275521N (B.P.)] and an SB-FWO fellowship [grant no. 1SC1319 (T.B.)]. E.D., M.B.J.R., and J.H. acknowledge financial support from the Research Foundation-Flanders (FWO, grant nos. G.0B39.15, G.0B49.15, G098319N, S002019N, S004322N, and ZW15_09- GOH6316). J.H. acknowledges support from the Flemish government through long-term structural funding Methusalem (CASAS2, Meth/15/04) and the MPI as an MPI fellow. S.V.A. and S.B. acknowledge financial support from the Research Foundation-Flanders (FWO, grant no. G0A7723N). S.M.J.R. and V.V.S. acknowledge funding from the Research Board of Ghent University (BOF). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation- Flanders (FWO) and the Flemish Government�department EWI.; KU Leuven, iBOF-21-085 PERsist ; Universiteit Antwerpen, iBOF-21-085 PERsist ; Universiteit Gent, iBOF-21-085 PERsist ; Vlaamse regering, CASAS2, Meth/15/04 ; Fonds Wetenschappelijk Onderzoek, G.0B39.15 G098319N G.0B49.15 1SC1319 12T3522N ZW15 09-GOH6316 G0A7723N 1275521N S004322N S002019N ; | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
| Call Number | EMAT @ emat @c:irua:202124 | Serial | 8985 | ||
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| Author | Delfino, C.L.; Hao, Y.; Martin, C.; Minoia, A.; Gopi, E.; Mali, K.S.; Van der Auweraer, M.; Geerts, Y.H.; Van Aert, S.; Lazzaroni, R.; De Feyter, S. | ||||
| Title | Conformation-Dependent Monolayer and Bilayer Structures of an Alkylated TTF Derivative Revealed using STM and Molecular Modeling | Type | A1 Journal Article | ||
| Year | 2023 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
| Volume | 127 | Issue | 47 | Pages | 23023-23033 |
| Keywords | A1 Journal Article; Electron Microscopy for Materials Science (EMAT) ; | ||||
| Abstract | In this study, the multi-layer self-assembled molecular network formation of an alkylated tetrathiafulvalene compound is studied at the liquid-solid interface between 1-phenyloctane and graphite. A combined theoretical/experimental approach associating force-field and quantum-chemical calculations with scanning tunnelling microscopy is used to determine the two-dimensional self-assembly beyond the monolayer, but also to further the understanding of the molecular adsorption conformation and its impact on the molecular packing within the assemblies at the monolayer and bilayer level. | ||||
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| Language | Wos | 001111637100001 | Publication Date | 2023-11-30 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor |
3.7 | Times cited | Open Access | OpenAccess | |
| Notes | Financial support from the Research Foundation-Flanders (FWO G081518N, G0A3220N) and KU Leuven–Internal Funds (C14/19/079) is acknowledged. This work was in part supported by FWO and F. R. S.-FNRS under the Excellence of Science EOS program (project 30489208 and 40007495). C.M. acknowledges the financial support: Grants PID2021-128761OA-C22 and CNS2022-136052 funded by MCIN/AEI/10.13039/501100011033 by the “European Union” and SBPLY/21/180501/000127 funded by JCCM and by the EU through “Fondo Europeo de Desarollo Regional” (FEDER). Research in Mons is also supported by the Belgian National Fund for Scientific Research (FRS-FNRS) within the Consortium des Équipements de Calcul Intensif – CÉCI, under Grant 2.5020.11, and by the Walloon Region (ZENOBE Tier-1 supercomputer, under grant 1117545). | Approved | Most recent IF: 3.7; 2023 IF: 4.536 | ||
| Call Number | EMAT @ emat @c:irua:201671 | Serial | 8974 | ||
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| Author | Cai, Y.; Michiels, R.; De Luca, F.; Neyts, E.; Tu, X.; Bogaerts, A.; Gerrits, N. | ||||
| Title | Improving Molecule–Metal Surface Reaction Networks Using the Meta-Generalized Gradient Approximation: CO2Hydrogenation | Type | A1 Journal Article | ||
| Year | 2024 | Publication | The Journal of Physical Chemistry C | Abbreviated Journal | J. Phys. Chem. C |
| Volume | 128 | Issue | 21 | Pages | 8611-8620 |
| Keywords | A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; | ||||
| 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. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2024-05-30 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | ||
| Impact Factor |
3.7 | Times cited | Open Access | ||
| Notes | H2020 Marie Sklodowska-Curie Actions, 813393 ; Fonds Wetenschappelijk Onderzoek, 1114921N ; H2020 European Research Council, 810182 ; Nederlandse Organisatie voor Wetenschappelijk Onderzoek, 019.202EN.012 ; | Approved | Most recent IF: 3.7; 2024 IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @ | Serial | 9248 | ||
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| Author | Cassiers, K.; van der Voort, P.; Linssen, T.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. | ||||
| Title | A counterion-catalyzed (S0H+)(X-I+) pathway toward heat- and steam-stable mesostructured silica assembled from amines in acidic conditions | Type | A1 Journal article | ||
| Year | 2003 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
| Volume | 107 | Issue | 16 | Pages | 3690-3696 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
| Abstract | An alternative pathway to assemble mesoporous molecular sieve silicas is developed using nonionic alkylamines and N,N-dimethylalkylamines (SO) as structure-directing agents in acidic conditions. The synthesized mesostructures possess wormhole-like frameworks with pore sizes and pore volumes in the range of 20-90 Angstrom and 0.5-1.3 cm(3)/g, respectively. The formation of the mesophase is controlled by a counterion-mediated mechanism of the type (S(0)H(+))(X(-)I(+)), where S(0)H(+) are protonated water molecules that are hydrogen bonded to the lone electron pairs on the amine surfactant headgroups (S(0)H(+)), X(-) is the counteranion originating from the acid, and I(+) are the positively charged (protonated) silicate species. We found that the stronger the ion X(-) is bonded to S(0)H(+), the more it catalyzes the silica condensation into (S(0)H(+))(X(-)I(+)). Br(-) is shown to be a strong binding anion and therefore a fast silica polymerization promoter compared to Cl(-) resulting in the formation of a higher quality mesophase for the Br(-) syntheses. We also showed that the polymerization rate of the silica, dictated by the counterion, controls the morphology of the mesostructures from nonuniform agglomerated blocks in the case of Br(-) syntheses to spherical particles for the Cl(-) syntheses. Next to many benefits such as low temperature, short synthesis time, and the use of inexpensive, nontoxic, and easily extractable amine templates, the developed materials have a remarkable higher thermal and hydrothermal stability compared to hexagonal mesoporous silica, which is also prepared with nonionic amines but formed through the S(0)I(0) mechanism. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000182350200005 | Publication Date | 2003-04-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 9 | Open Access | |
| Notes | Approved | Most recent IF: 3.177; 2003 IF: 3.679 | |||
| Call Number | UA @ lucian @ c:irua:103300 | Serial | 24 | ||
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| Author | Collart, O.; Cool, P.; van der Voort, P.; Meynen, V.; Vansant, E.F.; Houthoofd, K.J.; Grobet, P.J.; Lebedev, O.I.; Van Tendeloo, G. | ||||
| Title | Aluminum incorporation into MCM-48 toward the creation of Brønsted acidity | Type | A1 Journal article | ||
| Year | 2004 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
| Volume | 108 | Issue | Pages | 13905-13912 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000224164000003 | Publication Date | 2004-09-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 13 | Open Access | |
| Notes | Fwo; Iuap P5/01 | Approved | Most recent IF: 3.177; 2004 IF: 3.834 | ||
| Call Number | UA @ lucian @ c:irua:49014 | Serial | 92 | ||
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| Author | Kolen'ko, Y.V.; Kovnir, K.A.; Gavrilov, A.I.; Garshev, A.V.; Frantti, J.; Lebedev, O.I.; Churagulov, B.R.; Van Tendeloo, G.; Yoshimura, M. | ||||
| Title | Hydrothermal synthesis and characterization of nanorods of various titanates and titanium dioxide | Type | A1 Journal article | ||
| Year | 2006 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
| Volume | 110 | Issue | 9 | Pages | 4030-4038 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000235944500033 | Publication Date | 2006-03-02 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 234 | Open Access | |
| Notes | Approved | Most recent IF: 3.177; 2006 IF: 4.115 | |||
| Call Number | UA @ lucian @ c:irua:56988 | Serial | 1540 | ||
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| Author | Liu, S.; Cool, P.; Collart, O.; van der Voort, P.; Vansant, E.F.; Lebedev, O.I.; Van Tendeloo, G.; Jiang, M. | ||||
| Title | The influence of the alcohol concentration on the structural ordering of mesoporous silica: cosurfactant versus cosolvent | Type | A1 Journal article | ||
| Year | 2003 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
| Volume | 107 | Issue | Pages | 10405-10411 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000185401900013 | Publication Date | 2003-09-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 134 | Open Access | |
| Notes | Approved | Most recent IF: 3.177; 2003 IF: 3.679 | |||
| Call Number | UA @ lucian @ c:irua:46264 | Serial | 1643 | ||
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| Author | Stevens, W.J.J.; Lebeau, K.; Mertens, M.; Van Tendeloo, G.; Cool, P.; Vansant, E.F. | ||||
| Title | Investigation of the morphology of the mesoporous SBA-16 and SBA-15 materials | Type | A1 Journal article | ||
| Year | 2006 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
| Volume | 110 | Issue | 18 | Pages | 9183-9187 |
| Keywords | A1 Journal article; Laboratory of adsorption and catalysis (LADCA); Electron microscopy for materials research (EMAT) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000237451300042 | Publication Date | 2006-05-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 109 | Open Access | |
| Notes | Approved | Most recent IF: 3.177; 2006 IF: 4.115 | |||
| Call Number | UA @ lucian @ c:irua:58264 | Serial | 1738 | ||
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| Author | Linssen, T.; Cool, P.; Baroudi, M.; Cassiers, K.; Vansant, E.F.; Lebedev, O.; van Landuyt, J. | ||||
| Title | Leached natural saponite as the silicate source in the synthesis of aluminosilicate hexagonal mesoporous materials | Type | A1 Journal article | ||
| Year | 2002 | Publication | The journal of physical chemistry : B : condensed matter, materials, surfaces, interfaces and biophysical | Abbreviated Journal | J Phys Chem B |
| Volume | 106 | Issue | Pages | 4470-4476 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | 000175356900019 | Publication Date | 2002-07-26 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1520-6106;1520-5207; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
3.177 | Times cited | 23 | Open Access | |
| Notes | Approved | Most recent IF: 3.177; 2002 IF: 3.611 | |||
| Call Number | UA @ lucian @ c:irua:46279 | Serial | 1811 | ||
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| Author | Martin, J.M.L.; François, J.P.; Gijbels, R. | ||||
| Title | Accurate ab initio quartic force fields and thermochemistry of FNO and CINO | Type | A1 Journal article | ||
| Year | 1994 | Publication | The journal of physical chemistry | Abbreviated Journal | |
| Volume | 98 | Issue | 44 | Pages | 11394-11400 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The quartic force fields of FNO and CINO have been computed at the CCSD(T)/cc-pVTZ level. Using an ''augmented'' basis set dramatically improves results for FNO but has no significant effect for CINO. The best computed force field for FNO yields harmonic frequencies and fundamentals in excellent agreement with experiment. Overall, the force fields proposed in the present work are probably the most reliable ones ever published for these molecules. Total atomization energies have been computed using basis sets of spdfg quality: our best estimates are Sigma D-0 = 208.5 +/- 1 and 185.4 +/- 1 kcal/mol for FN0 and CINO, respectively. The computed value for FNO suggests a problem with the established experimental heat of formation. Thermodynamic tables in JANAF style at 100-2000 K are presented for both FNO and CINO. | ||||
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| Publisher | Place of Publication | Washington, D.C. | Editor | ||
| Language | Wos | A1994PP89400022 | Publication Date | 2005-03-15 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3654;1541-5740; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor |
Times cited | 21 | Open Access | ||
| Notes | Approved | no | |||
| Call Number | UA @ lucian @ c:irua:12310 | Serial | 44 | ||
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| Author | Kocabas, T.; Ozden, A.; Demiroglu, I.; Cakir, D.; Sevik, C. | ||||
| Title | Determination of Dynamically Stable Electrenes toward Ultrafast Charging Battery Applications | Type | A1 Journal article | ||
| Year | 2018 | Publication | The journal of physical chemistry letters | Abbreviated Journal | |
| Volume | 9 | Issue | 15 | Pages | 4267-4274 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first principle calculations to determine stable, exfoliatable, and application-promising 2D electrene materials among possible M2X compounds, where M is a group II-A metal and X is a nonmetal element (C, N, P, As, and Sb). The promise of stable electrene compounds for battery applications is assessed via their exfoliation energy, adsorption properties, and migration energy barriers toward relevant Li, Na, K, and Ca atoms. Our calculations revealed five new stable electrene candidates in addition to previously known Ca2N and Sr2N. Among these seven dynamically stable electrenes, Ba2As, Ba2P, Ba2Sb, Ca2N, Sr2N, and Sr2P are found to be very promising for either K or Na ion batteries due to their extremely low migration energy barriers (5-16 meV), which roughly demonstrates 105 times higher mobility than graphene and two to four times higher mobility than other promising 2D materials such as MXene (Mo2C). | ||||
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| Language | Wos | 000440956500020 | Publication Date | 2018-07-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1948-7185 | 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:193765 | Serial | 7779 | ||
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