If you made any changes in Pure these will be visible here soon.

Research Output 2008 2019

2019

Can europium atoms form luminescent centres in diamond: A combined theoretical-experimental study

Vanpoucke, D. E. P., Nicley, S. S., Raymakers, J., Maes, W. & Haenen, K., Apr 2019, In : Diamond and Related Materials. 94, p. 233-241 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

Predicting partial atomic charges in siliceous zeolites

Wolffis, J. J., Vanpoucke, D. E. P., Sharma, A., Lawler, K. V. & Forster, P. M., 15 Mar 2019, In : Microporous and Mesoporous Materials. 277, p. 184-196 13 p.

Research output: Contribution to journalArticleAcademicpeer-review

Synthesis, characterization and thermodynamic stability of nanostructured epsilon-iron carbonitride powder prepared by a solid-state mechanochemical route

Rounaghi, S. A., Vanpoucke, D. E. P., Esmaeili, E., Scudino, S. & Eckert, J., 25 Mar 2019, In : Journal of Alloys and Compounds. 778, p. 327-336 10 p.

Research output: Contribution to journalArticleAcademicpeer-review

2018

Computational Chemistry Experiment Possibilities

Vanpoucke, D. & Szyja, B., 11 Apr 2018, Zeolites and Metal-Organic Frameworks: From Lab to Industry. Atlantis Press, p. 235-264 30 p.

Research output: Chapter in Book/Report/Conference proceedingChapterAcademic

2017

A combined experimental and theoretical investigation of the Al-Melamine reactive milling system: A mechanistic study towards AlN-based ceramics

Rounaghi, S. A., Vanpoucke, D. E. P., Eshghi, H., Scudino, S., Esmaeili, E., Oswald, S. & Eckert, J., 30 Dec 2017, In : Journal of Alloys and Compounds. 729, p. 240-248 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

Linker Functionalization in MIL-47(V)-R Metal-Organic Frameworks: Understanding the Electronic Structure

Vanpoucke, D. E. P., 13 Apr 2017, In : Journal of Physical Chemistry C. 121, 14, p. 8014-8022 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

Mechanochemical synthesis of nanostructured metal nitrides, carbonitrides and carbon nitride: a combined theoretical and experimental study

Rounaghi, S. A., Vanpoucke, D. E. P., Eshghi, H., Scudino, S., Esmaeili, E., Oswald, S. & Eckert, J., 21 May 2017, In : Physical Chemistry Chemical Physics. 19, 19, p. 12414-12424 11 p.

Research output: Contribution to journalArticleAcademicpeer-review

Revisiting the neutral C-vacancy in diamond: Localization of electrons through DFT plus U

Vanpoucke, D. E. P. & Haenen, K., Oct 2017, In : Diamond and Related Materials. 79, p. 60-69 10 p.

Research output: Contribution to journalArticleAcademicpeer-review

2016

First-Principles Study of Antisite Defect Configurations in ZnGa2O4: Cr Persistent Phosphors

De Vos, A., Lejaeghere, K., Vanpoucke, D. E. P., Joos, J. J., Smet, P. F. & Hemelsoet, K., 7 Mar 2016, In : Inorganic Chemistry. 55, 5, p. 2402-2412 11 p.

Research output: Contribution to journalArticleAcademicpeer-review

Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexanedicarboxylate linkers

Bueken, B., Vermoortele, F., Reinsch, H., Cliffe, M., Wharmby, M., Tsou, C-C., Vanpoucke, D., Ameloot, R., Van Speybroeck, V., Goodwin, A., Taulelle, F., Mayer, J. & De Vos, D., 13 Mar 2016, In : Abstracts of Papers of the American Chemical Society. 251, 2 p.

Research output: Contribution to journalConference Abstract/Poster in journalAcademic

Mechanochemical route to the synthesis of nanostructured Aluminium nitride

Rounaghi, S. A., Eshghi, H., Scudino, S., Vyalikh, A., Vanpoucke, D. E. P., Gruner, W., Oswald, S., Rashid, A. R. K., Khoshkhoo, M. S., Scheler, U. & Eckert, J., 21 Sep 2016, In : Scientific Reports. 6, 11 p., 33375.

Research output: Contribution to journalArticleAcademicpeer-review

2015

A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] Cluster

Bueken, B., Vermoortele, F., Vanpoucke, D. E. P., Reinsch, H., Tsou, C-C., Valvekens, P., De Baerdemaeker, T., Ameloot, R., Kirschhock, C. E. A., Van Speybroeck, V., Mayer, J. M. & De Vos, D., 16 Nov 2015, In : Angewandte Chemie-International Edition. 54, 47, p. 13912-13917 6 p.

Research output: Contribution to journalArticleAcademicpeer-review

Convergence of Atomic Charges with the Size of the Enzymatic Environment

Vanpoucke, D. E. P., Olah, J., De Proft, F., Van Speybroeck, V. & Roos, G., Mar 2015, In : Journal of Chemical Information and Modeling. 55, 3, p. 564-571 8 p.

Research output: Contribution to journalArticleAcademicpeer-review

Erratum: Density functional theory study of La2Ce2O7 : Disordered fluorite versus pyrochlore structure [Phys. Rev. B 84, 054110 (2011)]

Vanpoucke, D. E. P., Bultinck, P., Cottenier, S., Van Speybroeck, V. & Van Driessche, I., 1 Feb 2015, In : Physical Review B. 91, 5, p. 59902

Research output: Contribution to journalArticleAcademicpeer-review

Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Bogaerts, T., Vanduyfhuys, L., Vanpoucke, D. E. P., Wieme, J., Waroquier, M., Van Der Voort, P. & Van Speybroeck, V., 2015, In : Crystengcomm. 17, 45, p. 8612-8622 11 p.

Research output: Contribution to journalArticleAcademicpeer-review

Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework

Vanpoucke, D. E. P., Lejaeghere, K., Van Speybroeck, V., Waroquier, M. & Ghysels, A., 15 Oct 2015, In : Journal of Physical Chemistry C. 119, 41, p. 23752-23766 15 p.

Research output: Contribution to journalArticleAcademicpeer-review

Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study

Hendrickx, K., Vanpoucke, D. E. P., Leus, K., Lejaeghere, K., Van Yperen-De Deyne, A., Van Speybroeck, V., Van Der Voort, P. & Hemelsoet, K., 16 Nov 2015, In : Inorganic Chemistry. 54, 22, p. 10701-10710 10 p.

Research output: Contribution to journalArticleAcademicpeer-review

2014

Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects

Vanpoucke, D. E. P., Bultinck, P., Cottenier, S., Van Speybroeck, V. & Van Driessche, I., 7 Sep 2014, In : Journal of Materials Chemistry. A, Materials for Energy and Sustainability. 2, 33, p. 13723-13737 15 p.

Research output: Contribution to journalArticleAcademicpeer-review

Comment on 'Europium doping induced symmetry deviation and its impact on the second harmonic generation of doped ZnO nanowires'

Vanpoucke, D. E. P., 14 Nov 2014, In : Nanotechnology. 25, 45, 3 p., 458001.

Research output: Contribution to journalEditorialAcademicpeer-review

Modeling 1D structures on semiconductor surfaces: synergy of theory and experiment

Vanpoucke, D. E. P., 2 Apr 2014, In : Journal of Physics-Condensed Matter. 26, 13, 25 p., 133001.

Research output: Contribution to journalReview articleAcademicpeer-review

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

Vanpoucke, D. E. P., Jaeken, J. W., De Baerdemacker, S., Lejaeghere, K. & Van Speybroeck, V., 9 Oct 2014, In : Beilstein Journal of Nanotechnology. 5, p. 1738-1748 11 p.

Research output: Contribution to journalArticleAcademicpeer-review

Rationality: a social-epistemology perspective

Wenmackers, S., Vanpoucke, D. E. P. & Douven, I., 18 Jun 2014, In : Frontiers in Psychology. 5, 14 p., 581.

Research output: Contribution to journalArticleAcademicpeer-review

Tetravalent Doping of CeO2: The Impact of Valence Electron Character on Group IV Dopant Influence

Vanpoucke, D. E. P., Cottenier, S., Van Speybroeck, V., Van Driessche, I. & Bultinck, P., Jan 2014, In : Journal of the American Ceramic Society. 97, 1, p. 258-266 9 p.

Research output: Contribution to journalArticleAcademicpeer-review

2013

Extending Hirshfeld-I to bulk and periodic materials

Vanpoucke, D. E. P., Bultinck, P. & Van Driessche, I., 15 Feb 2013, In : Journal of Computational Chemistry. 34, 5, p. 405-417 13 p.

Research output: Contribution to journalArticleAcademicpeer-review

New Functionalized Metal-Organic Frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3): Synthesis, Characterization, and CO2 Adsorption Properties

Biswas, S., Vanpoucke, D. E. P., Verstraelen, T., Vandichel, M., Couck, S., Leus, K., Liu, Y-Y., Waroquier, M., Van Speybroeck, V., Denayer, J. F. M. & Van der Voort, P., 7 Nov 2013, In : Journal of Physical Chemistry C. 117, 44, p. 22784-22796 13 p.

Research output: Contribution to journalArticleAcademicpeer-review

Reply to 'comment on "extending hirshfeld-I to bulk and periodic materials"'

Vanpoucke, D. E. P., Van Driessche, I. & Bultinck, P., 15 Feb 2013, In : Journal of Computational Chemistry. 34, 5, p. 422-427 6 p.

Research output: Contribution to journalComment/Letter to the editorAcademicpeer-review

2012

Aqueous CSD approach for the growth of novel, lattice-tuned LaxCe1-xO delta epitaxial layers

Narayanan, V., Lommens, P., De Buysser, K., Vanpoucke, D. E. P., Huehne, R., Molina, L., Van Tendeloo, G., Van der Voort, P. & Van Driessche, I., 2012, In : Journal of Materials Chemistry. 22, 17, p. 8476-8483 8 p.

Research output: Contribution to journalArticleAcademicpeer-review

Models and simulations in material science: two cases without error bars

Wenmackers, S. & Vanpoucke, D. E. P., Aug 2012, In : Statistica Neerlandica. 66, 3, p. 339-355 17 p.

Research output: Contribution to journalArticleAcademicpeer-review

Probability of inconsistencies in theory revision A multi-agent model for updating logically interconnected beliefs under bounded confidence

Wenmackers, S., Vanpoucke, D. E. P. & Douven, I., Jan 2012, In : European Physical Journal B. 85, 1, 15 p., 44.

Research output: Contribution to journalArticleAcademicpeer-review

Tuning of CeO2 buffer layers for coated superconductors through doping

Vanpoucke, D. E. P., Cottenier, S., Van Speybroeck, V., Bultinck, P. & Van Driessche, I., 1 Nov 2012, In : Applied Surface Science. 260, p. 32-35 4 p.

Research output: Contribution to journalArticleAcademicpeer-review

2011

Density functional theory study of La2Ce2O7: Disordered fluorite versus pyrochlore structure

Vanpoucke, D. E. P., Bultinck, P., Cottenier, S., Van Speybroeck, V. & Van Driessche, I., 12 Aug 2011, In : Physical Review B (Condensed Matter and Materials Physics). 84, 5, 9 p., 054110.

Research output: Contribution to journalArticleAcademicpeer-review

2010

CO adsorption on Pt-induced Ge nanowires

Vanpoucke, D. E. P. & Brocks, G., 28 Jun 2010, In : Physical Review B (Condensed Matter and Materials Physics). 81, 23, 13 p., 235434.

Research output: Contribution to journalArticleAcademicpeer-review

Density functional theory study of Pt-induced Ge(001) reconstructions

Vanpoucke, D. E. P. & Brocks, G., Jan 2010, In : Physical Review B. 81, 3, 14 p., 035333.

Research output: Contribution to journalArticleAcademicpeer-review

Pt-induced nanowires on Ge(001): A density functional theory study

Vanpoucke, D. E. P. & Brocks, G., Feb 2010, In : Physical Review B (Condensed Matter and Materials Physics). 81, 8, 21 p., 085410.

Research output: Contribution to journalArticleAcademicpeer-review

2008

Formation of Pt-induced Ge atomic nanowires on Pt/Ge(001): A density functional theory study

Vanpoucke, D. E. P. & Brocks, G., Jun 2008, In : Physical Review B (Condensed Matter and Materials Physics). 77, 24, 4 p., 241308.

Research output: Contribution to journalArticleAcademicpeer-review