Dr. Dr. Danny Vanpoucke

A1 publications

2016

First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors , A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet , Inorganic Chemistry , 55 (5), 2402–2412 , 2016 , IF: 4.820 , 4/46 [Q1]

2015

Understanding Intrinsic Light Absorption Properties of UiO- 66 Frameworks: A Combined Theoretical and Experimental Study , K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet , Inorganic Chemistry , 54, 22, 10701-10710 , 2015 , IF: 4.820 , 4/46 [Q1]
A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] Cluster , B. Bueken, F. Vermoortele, D.E.P. Vanpoucke, H. Reinsch, C. Tsou, P. Valvekens, T. De Baerdemaeker, R. Ameloot, C. Kirschhock, V. Van Speybroeck, J. Mayer, D. De Vos , Angewandte Chemie int. Ed. , 127, 14118 –14123 , 2015 , IF: 11.709 , 11/163 [Q1]
Mechanical properties from periodic plane wave QM codes: the challenge of the flexible nanoporous MIL-47 (V) framework , D.E.P. Vanpoucke, K. Lejaeghere, V. Van Speybroeck, M. Waroquier, A. Ghysels , Journal of Physical Chemistry C , 119, 23752-23766 , 2015 , IF: 4.509 , 38/271 [Q1]
Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction , T. Bogaerts, L. Vanduyfhuys, D.E.P. Vanpoucke, J. Wieme, M. Waroquier, P. Van der Voort, V. Van Speybroeck , CrystEngComm , 17, 8612–8622 , 2015 , IF: 3.849 , 4/26 [Q1]
On the convergence of atomic charges with the size of the enzymatic environment , D.E.P. Vanpoucke, J. Olah, F. De Proft, V. Van Speybroeck, G. Roos , Journal of Chemical Information and Modeling (JCIM) , Volume 55 Issue 3 page 564–571 , 2015 , IF: 3.657 , 6/143 [Q1]

2014

Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, V. Van Speybroeck , Beilstein Journal of Nanotechnology , 5, 1738–1748 , 2014 , IF: 2.670 , 52/259 [Q1]
Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects , D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche , Journal of Materials Chemistry A , 2 (3), 13723-13737 , 2014 , IF: 7.443 , 5/88 [Q1]
Modeling 1D structures on semiconductor surfaces: synergy of theory and experiment , D.E.P. Vanpoucke , Journal of Physics: Condensed Matter , 26 (2014), 133001 , 2014 , IF: 2.346 , 20/67 [Q2]
Tetravalent doping of CeO2: The impact of valence electron character on group IV dopant influence , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, I. Van Driessche, P. Bultinck , Journal of the American Ceramic Society , 97 (1), 258-266 , 2014 , IF: 2.610 , 3/26 [Q1]

2013

New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties , S. Biswas, D.E.P. Vanpoucke, T. Verstraelen, M. Vandichel, S. Couck, K. Leus, Y-Y Liu, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort , Journal of Physical Chemistry C , 117 (44), 22784–22796 , 2013 , IF: 4.835 , 29/251 [Q1]

2012

Tuning of CeO2 buffer layers for coated superconductors through doping , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, P. Bultinck, I. Van Driessche , Applied Surface Science , 260, 32-35 , 2012 , IF: 2.112 , 2/17 [Q1]

2011

Density functional theory study of La2Ce2O7: Disordered fluorite versus pyrochlore structure , D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche , Physical Review B , 84, 054110 , 2011 , IF: 3.691 , 13/69 [Q1]

Non CMM publications (A1)

Rationality: A Social-Epistemology Perspective , S. Wenmackers, D.E.P. Vanpoucke, I. Douven , Frontiers in Psychology , Volume 5, Article 581 , 2014
Reply to ‘comment on “extending hirshfeld-I to bulk and periodic materials”’ , D.E.P. Vanpoucke, I. Van Driessche, P. Bultinck , Journal of Computational Chemistry , Volume 34, Issue 5, pages 422-427 , 2013 , 4.583 , 11/56 [Q1]
Extending Hirshfeld-I to bulk and periodic materials , D.E.P. Vanpoucke, P. Bultinck, I. Van Driessche , Journal of Computational Chemistry , Volume 34, Issue 5, pages 405-417 , 2013 , 4.583 , 11/56 [Q1]
Probability of inconsistencies in theory revision: a multi-agent model for updating logically interconnected beliefs under bounded confidence , S. Wenmackers, D.E.P. Vanpoucke, I. Douven , European Physical Journal B , 85 (1), 44 , 2012
Aqueous CSD approach for the growth of novel, lattice-tuned LaxCe1-xOδ epitaxial layers , V. Narayanan, P. Lommens, K. De Buysser, D.E.P. Vanpoucke, R. Hühne, L. Molina, G. Van Tendeloo, P. Van der Voort, I. Van Driessche , Journal of Materials Chemistry , 22 (17), 8476-8483 , 2012
Models and simulations in material science: two cases without error bars , S. Wenmackers, D.E.P. Vanpoucke , Statistica Neerlandica , 66 (3), 339-355 , 2012
CO adsorption on Pt-induced Ge nanowires , D.E.P. Vanpoucke, G. Brocks , Physical Review B , 81 (23), 235434 , 2010
Pt-induced nanowires on Ge(001): A density functional theory study , D.E.P. Vanpoucke, G. Brocks , Physical Review B , 81 (8), 085410 , 2010
Density functional theory study of Pt-induced Ge(001) reconstructions , D.E.P. Vanpoucke, G. Brocks , Physical Review B , 81 (3), 035333 , 2010
Formation of Pt-induced Ge atomic nanowires on Pt/Ge(001): a density functional theory study , D.E.P. Vanpoucke, G. Brocks , Physical Review B , 77 (24), 241308(R) , 2008

A2 publications

2014

Comment on 'Europium doping induced symmetry deviation and its impact on the second harmonic generation of doped ZnO nanowires' , D.E.P. Vanpoucke , Nanotechnology , Vol 25, Issue 45, article number 458001 , 2014 , 3.672 , 19/136 [Q1]

B publications

P1 publications

Keynote / Plenary / Invited talks

2015

Invited talk

Computational Materials Science: Where Theory meets Experiment , D.E.P. Vanpoucke , 39th International Conference and exposition on Advanced Ceramics and Composites , Daytona Beach, Florida, USA , Sun, 25/01/2015 to Fri, 30/01/2015

Talks

2016

Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexanedicarboxylate linkers , B. Bueken, F. Vermoortele, H. Reinsch, M. Cliffe, M. Wharmby, C. Tsou, D.E.P. Vanpoucke, R. Ameloot, V. Van Speybroeck, A. Goodwin, F. Taulelle, J. Mayer, D. De Vos , ACS' 251st National Meeting & Exposition , San Diego, CA, USA , Sun, 13/03/2016 to Thu, 17/03/2016

2015

Engineering light-absorption in MOFs: Combined experimental and theoretical study of UiO-66 , K. Hendrickx, K. Hemelsoet, D.E.P. Vanpoucke, P. Van der Voort, V. Van Speybroeck , Modeling Photoactive Molecules , Nantes - France , Tue, 21/04/2015 to Fri, 24/04/2015
Engineering light-absorption in functionalized UiO-66 frameworks , K. Hendrickx, K. Hemelsoet, D.E.P. Vanpoucke, P. Van der Voort, V. Van Speybroeck , N3C , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015
Doping of CeO2 as a tunable buffer layer for coated superconductors: A DFT study of mechanical and electronic properties , D.E.P. Vanpoucke, S. Cottenier, P. Bultinck, V. Van Speybroeck, I. Van Driessche , 39th International Conference and Exposition on Advanced Ceramics and Composites , Daytona Beach, Florida, USA , 63 , Sun, 25/01/2015 to Fri, 30/01/2015

2014

Tailoring Metal-organic frameworks for adsorption applications , D.E.P. Vanpoucke, T. Verstraelen, M. Vandichel, A. Ghysels, K. Lejaeghere, V. Van Speybroeck , E-MRS 2014 Spring Meeting , Lille, France , Mon, 26/05/2014 to Fri, 30/05/2014

2013

A deterministic model for Norton's dome , S. Wenmackers, D.E.P. Vanpoucke , Foundations of Physics, 17th UK and European meeting , Münich, Germany , Mon, 29/07/2013 to Wed, 31/07/2013
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials , L. Vanduyfhuys, T. Verstraelen, D.E.P. Vanpoucke, M. Waroquier, V. Van Speybroeck , MACADEMIA Annual Meeting , Brussels, Belgium , Mon, 10/06/2013 to Tue, 11/06/2013
Calculating Hirshfeld-I charges in solids: Implementation, pitfalls and applications , D.E.P. Vanpoucke, S. Van Damme, S. Cottenier, P. Bultinck, I. Van Driessche, V. Van Speybroeck , Belgian Physical Society Meeting , Louvain-la-neuve, Belgium , CMN4 , Wed, 22/05/2013
Investigation of tunable buffer layers for coated superconductors , D.E.P. Vanpoucke , 2013 Annual Meeting of BCerS , Hasselt, Belgium , B7-B7 , Fri, 19/04/2013

2011

Tuning of CeO2 buffer layers for coated superconductors through metal doping , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, P. Bultinck, I. Van Driessche , E-MRS 2011 Fall Meeting , Warsaw, Poland , Mon, 19/09/2011 to Fri, 23/09/2011
DFT study of La2Ce2O7 : a question of order , D.E.P. Vanpoucke, V. Narayanan, S. Cottenier, V. Van Speybroeck, P. Bultinck, I. Van Driessche , Annual meeting of the Belgian Ceramic Society 2011 (BCerS 2011) , Mons, Belgium , Mon, 07/02/2011

Posters

2016

Combined theoretical-experimental study of chromium doped zinc gallate phosphor , A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet , MolSim 2016: Understanding Molecular Simulations , Amsterdam, Netherland , Wed, 06/01/2016 to Fri, 15/01/2016

2015

Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexaned icarb oxylate linkers , B. Bueken, F. Vermoortele, H. Reinsch, M. Cliffe, M. Wharmby, C. Tsou, D.E.P. Vanpoucke, R. Ameloot, V. Van Speybroeck, F. Taulelle, A. Goodwin, J. Mayer, D. De Vos , EUROMOF2015 , Potsdam am Templiner See (Berlin), Germany , Sun, 11/10/2015 to Wed, 14/10/2015
Understanding Experiments: the Power of First Principle Simulations of Metal-Organic Frameworks , D.E.P. Vanpoucke, K. Hendrickx, B. Beuken, D. De Vos, K. Hemelsoet, P. Van der Voort, V. Van Speybroeck , IAP Annual meeting , Hasselt, Belgium , Fri, 11/09/2015
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , A. De Vos, D.E.P. Vanpoucke, K. Lejaeghere, J.J. Joos, P.F. Smet, K. Hemelsoet , IAP Annual meeting , Hasselt , Fri, 11/09/2015
'Understanding intrinsic light absorption properties of UiO-66 frameworks: A combined theoretical and experimental study , K. Hendrickx, D.E.P. Vanpoucke, K. Leus, K. Lejaeghere, A. Van Yperen-De Deyne, V. Van Speybroeck, P. Van der Voort, K. Hemelsoet , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Combined theoretical-experimental study of chromium doped zinc gallate phosphor , A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet , XVIITH INTERNATIONAL KRUTYN SUMMER SCHOOL 2015 , Krutyń, Poland , Sun, 14/06/2015 to Sat, 20/06/2015
Low dimensional physics in Metal-Organic Frameworks: a DFT study of breathing MIL-47 , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, V. Van Speybroeck , Belgian Physical Society Meeting 2015 , Liège, Belgium , Wed, 13/05/2015

2014

Quasi-1D physics in breathing metal-organic frameworks , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, V. Van Speybroeck, K. Lejaeghere , DZA 2014 meeting , Ghent, Belgium , Tue, 07/10/2014
New quasi-1D materials: DFT-study of breathing metal-organic frameworks , D.E.P. Vanpoucke, J. Jaeken, S. De Baerdemacker, K. Lejaeghere, A. Ghysels, M. Waroquier, V. Van Speybroeck , IAP P7/05 Annual meeting 2014 , Louvain-La-Neuve, Belgium , Fri, 19/09/2014
Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications , D.E.P. Vanpoucke, S. Cottenier, T. Verstraelen, V. Van Speybroeck, S. Van Damme, P. Bultinck, I. Van Driessche , Quantum Chemistry in Belgium , Namur, Belgium , Thu, 23/01/2014

2013

Functionalized Metal-Organic Frameworks: MIL-47(V)+X : a computational investigation of its properties , D.E.P. Vanpoucke, S. Biswas, T. Verstraelen, M. Vandichel, S. Couck, K. Leus, Y-Y Liu, M. Waroquier, V. Van Speybroeck, J.F.M. Denayer, P. Van der Voort , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials , L. Vanduyfhuys, T. Verstraelen, D.E.P. Vanpoucke, M. Waroquier, V. Van Speybroeck , Annual IAP Meeting , Ghent, Belgium , Wed, 18/09/2013
Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, S. Van Damme, P. Bultinck, I. Van Driessche , 15th International Conference on Density Functional Theory and its Applications , Durham, UK , Mon, 09/09/2013 to Fri, 13/09/2013

Miscellaneous

Density functional theory study of La2Ce2O7: Disordered fluorite versus pyrochlore structure (vol 84, 054110, 2011) , D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche , Phys. Rev. B , 2015 , Correction