Danny Vanpoucke

Publications

A1 publications

Published

2024

[A1 Publication] How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Authors

Bosoni E.; Beal L.; Bercx M.; Blaha P.; Blügel S.; Bröder J.; Callsen M.; Cottenier S.; Degomme A.; Dikan V.; Eimre K.; Flage-Larsen E.; Fornari M.; Garcia A.; Genovese L.; Giantomassi M.; Huber S. P.; Janssen H.; Kastlunger G.; Krack M.; Kresse G.; Kühne T. D.; Lejaeghere K.; Madsen G. K. H.; Marsman M.; Marzari N.; Michalicek G.; Mirhosseini H.; Müller T. M. A.; Petretto G.; Pickard C. J.; Poncé S.; Rignanese G.-M.; Rubel O.; Ruh T.; Sluydts M.; Vanpoucke D. E. P.; Vijay S.; Wolloch M.; Wortmann D.; Yakutovich A. V.; Yu J.; Zadoks A.; Zhu B.; Pizzi G.

Nature Reviews Physics 2024. 6(1): 45 - 58. IF: 44.8 1/179 [Q1]

http://dx.doi.org/10.1038/s42254-023-00655-3

2016

[A1 Publication] First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors

Authors

De Vos A.; Lejaeghere K.; Vanpoucke D. E. P.; Joos J. J.; Smet P. F.; Hemelsoet K.

Inorganic Chemistry 2016. 55(5): 2402 - 2412.

http://dx.doi.org/10.1021/acs.inorgchem.5b02805

2015

[A1 Publication] A Flexible Photoactive Titanium Metal-Organic Framework Based on a [Ti-3(IV)(mu(3)-O)(O)(2)(COO)(6)] Cluster

Authors

Bueken B.; Vermoortele F.; Vanpoucke D. E. P.; Reinsch H.; Tsou C.; Valvekens P.; De Baerdemaeker T.; Ameloot R.; Kirschhock C.; Van Speybroeck V.; Mayer J.; De Vos D.

Angewandte Chemie - International Edition 2015. 54(47): 13912 - 13917. IF: 16.6 13/178 [Q1]

http://dx.doi.org/10.1002/anie.201505512

[A1 Publication] Understanding Intrinsic Light Absorption Properties of UiO- 66 Frameworks: A Combined Theoretical and Experimental Study

Authors

Hendrickx K.; Vanpoucke D. E. P.; Leus K.; Lejaeghere K.; Van Yperen-De Deyne A.; Van Speybroeck V.; Van Der Voort P.; Hemelsoet K.

Inorganic Chemistry 2015. 54(22): 10701 - 10710. IF: 4.6 5/42 [Q1]

http://dx.doi.org/10.1021/acs.inorgchem.5b01593

[A1 Publication] Mechanical properties from periodic plane wave QM codes: the challenge of the flexible nanoporous MIL-47 (V) framework

Authors

Vanpoucke D. E. P.; Lejaeghere K.; Van Speybroeck V.; Waroquier M.; Ghysels A.

Journal of Physical Chemistry C 2015. 119(41): 23752 - 23766. IF: 3.7 157/344 [Q2]

http://dx.doi.org/10.1021/acs.jpcc.5b06809

[A1 Publication] Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Authors

Bogaerts T.; Vanduyfhuys L.; Vanpoucke D. E. P.; Wieme J.; Waroquier M.; Van Der Voort P.; Van Speybroeck V.

CrystEngComm 2015. 17(45): 8612 - 8622.

http://dx.doi.org/10.1039/C5CE01388G

[A1 Publication] On the convergence of atomic charges with the size of the enzymatic environment

Authors

Vanpoucke D. E. P.; Olah J.; De Proft F.; Van Speybroeck V.; Roos G.

Journal of Chemical Information and Modeling 2015. 55(3): 564 - 571. IF: 5.6 11/60 [Q1]

http://dx.doi.org/10.1021/ci5006417

2014

[A1 Publication] Quasi-1D physics in Metal-Organic Frameworks: MIL-47(V) from first principles

Authors

Vanpoucke D. E. P.; Jaeken J.; De Baerdemacker S.; Lejaeghere K.; Van Speybroeck V.

Beilstein Journal of Nanotechnology 2014. 5: 1738 - 1748. IF: 2.670 53/260 [Q1]

http://dx.doi.org/10.3762/bjnano.5.184

[A1 Publication] Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects

Authors

Vanpoucke D. E. P.; Bultinck P.; Cottenier S.; Van Speybroeck V.; Van Driessche I.

Journal of Materials Chemistry A 2014. 2(3): 13723 - 13737. IF: 7.443 5/89 [Q1]

http://dx.doi.org/10.1039/c4ta02449d

[A1 Publication] Rationality: A Social-Epistemology Perspective

Authors

Wenmackers S.; Vanpoucke D. E. P.; Douven I.

Frontiers in Psychology 2014.

http://dx.doi.org/10.3389/fpsyg.2014.00581

[A1 Publication] Modeling 1D structures on semiconductor surfaces: synergy of theory and experiment

Authors

Vanpoucke D. E. P.

Journal of Physics: Condensed Matter 2014. 26(2014): 133001.

http://dx.doi.org/10.1088/0953-8984/26/13/133001

[A1 Publication] Tetravalent doping of CeO2: The impact of valence electron character on group IV dopant influence

Authors

Vanpoucke D. E. P.; Cottenier S.; Van Speybroeck V.; Van Driessche I.; Bultinck P.

Journal of the American Ceramic Society 2014. 97(1): 258 - 266. IF: 2.610 3/26 [Q1]

http://dx.doi.org/10.1111/jace.12650

2013

[A1 Publication] New Functionalized Metal–Organic Frameworks MIL-47-X (X = −Cl, −Br, −CH3, −CF3, −OH, −OCH3): Synthesis, Characterization, and CO2 Adsorption Properties

Authors

Biswas S.; Vanpoucke D. E. P.; Verstraelen T.; Vandichel M.; Couck S.; Leus K.; Liu Y.-Y.; Waroquier M.; Van Speybroeck V.; Van Der Voort P.

Journal of Physical Chemistry C 2013. 117(44): 22784 - 22796. IF: 4.835 29/251 [Q1]

http://dx.doi.org/10.1021/jp406835n

[A1 Publication] Reply to ‘comment on “extending hirshfeld-I to bulk and periodic materials”’

Authors

Vanpoucke D. E. P.; Van Driessche I.; Bultinck P.

Journal of Computational Chemistry 2013.

http://dx.doi.org/10.1002/jcc.23193

[A1 Publication] Extending Hirshfeld-I to bulk and periodic materials

Authors

Vanpoucke D. E. P.; Bultinck P.; Van Driessche I.

Journal of Computational Chemistry 2013.

http://dx.doi.org/10.1002/jcc.23088

2012

[A1 Publication] Aqueous CSD approach for the growth of novel, lattice-tuned LaxCe1-xOδ epitaxial layers

Authors

Narayanan V.; Lommens P.; De Buysser K.; Vanpoucke D. E. P.; Hühne R.; Molina L.; Van Tendeloo G.; Van Der Voort P.; Van Driessche I.

Journal of Materials Chemistry 2012. 22(17): 8476-8483.

http://dx.doi.org/10.1039/c2jm15752g

[A1 Publication] Probability of inconsistencies in theory revision: a multi-agent model for updating logically interconnected beliefs under bounded confidence

Authors

Wenmackers S.; Vanpoucke D. E. P.; Douven I.

European Physical Journal B 2012. 85(1): 44.

http://dx.doi.org/10.1140/epjb/e2011-20617-8

[A1 Publication] Models and simulations in material science: two cases without error bars

Authors

Wenmackers S.; Vanpoucke D. E. P.

Statistica Neerlandica 2012. 66(3): 339-355.

http://dx.doi.org/10.1111/j.1467-9574.2011.00519.x

[A1 Publication] Tuning of CeO2 buffer layers for coated superconductors through doping

Authors

Vanpoucke D. E. P.; Cottenier S.; Van Speybroeck V.; Bultinck P.; Van Driessche I.

Applied Surface Science 2012. 260: 32 - 35.

http://dx.doi.org/10.1016/j.apsusc.2012.01.032

2010

[A1 Publication] Density functional theory study of Pt-induced Ge(001) reconstructions

Authors

Vanpoucke D. E. P.; Brocks G.

Physical Review B 2010. 81(3): 035333.

http://dx.doi.org/10.1103/PhysRevB.81.035333

[A1 Publication] Pt-induced nanowires on Ge(001): A density functional theory study

Authors

Vanpoucke D. E. P.; Brocks G.

Physical Review B 2010. 81(8): 085410.

http://dx.doi.org/10.1103/PhysRevB.81.085410

[A1 Publication] CO adsorption on Pt-induced Ge nanowires

Authors

Vanpoucke D. E. P.; Brocks G.

Physical Review B 2010. 81(23): 235434.

http://dx.doi.org/10.1103/PhysRevB.81.235434

2008

[A1 Publication] Formation of Pt-induced Ge atomic nanowires on Pt/Ge(001): a density functional theory study

Authors

Vanpoucke D. E. P.; Brocks G.

Physical Review B 2008. 77(24): 241308.

http://dx.doi.org/10.1103/PhysRevB.77.241308

2011

[A1 Publication] Density functional theory study of La2Ce2O7: Disordered fluorite versus pyrochlore structure

Authors

Vanpoucke D. E. P.; Bultinck P.; Cottenier S.; Van Speybroeck V.; Van Driessche I.

Physical Review B 2011. 84(5): 054110.

http://dx.doi.org/10.1103/PhysRevB.84.054110

Other publications

A2 publications

2014

[A2 Publication] Comment on 'Europium doping induced symmetry deviation and its impact on the second harmonic generation of doped ZnO nanowires'

Authors

Vanpoucke D. E. P.

Nanotechnology 2014. 25(45): 458001.

http://dx.doi.org/10.1088/0957-4484/25/45/458001

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Invited talks

2015

[Invited talk] Computational Materials Science: Where Theory meets Experiment

Authors

Vanpoucke D. E. P.

39th International Conference and exposition on Advanced Ceramics and Composites, Daytona Beach, US, 25/01/2015 - 30/01/2015

Talks

2016

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

Authors

Bueken B.; Vermoortele F.; Reinsch H.; Cliffe M.; Wharmby M.; Tsou C.; Vanpoucke D. E. P.; Ameloot R.; Van Speybroeck V.; Goodwin A. L.; Taulelle F.; Mayer J.; De Vos D.

ACS' 251st National Meeting & Exposition, San Diego, US, 13/03/2016 - 17/03/2016

2015

[Talk] Engineering light-absorption in MOFs: Combined experimental and theoretical study of UiO-66

Authors

Hendrickx K.; Hemelsoet K.; Vanpoucke D. E. P.; Van Der Voort P.; Van Speybroeck V.

Modeling Photoactive Molecules, Nantes, FR, 21/04/2015 - 24/04/2015

[Talk] Engineering light-absorption in functionalized UiO-66 frameworks

Authors

Hendrickx K.; Hemelsoet K.; Vanpoucke D. E. P.; Van Der Voort P.; Van Speybroeck V.

NCCC XVI, Noordwijkerhout, NL, 02/03/2015 - 04/03/2015

[Talk] Doping of CeO2 as a tunable buffer layer for coated superconductors: A DFT study of mechanical and electronic properties

Authors

Vanpoucke D. E. P.; Cottenier S.; Bultinck P.; Van Speybroeck V.; Van Driessche I.

39th International Conference and exposition on Advanced Ceramics and Composites, Daytona Beach, US, 25/01/2015 - 30/01/2015

2014

[Talk] Tailoring Metal-organic frameworks for adsorption applications

Authors

Vanpoucke D. E. P.; Verstraelen T.; Vandichel M.; Ghysels A.; Lejaeghere K.; Van Speybroeck V.

E-MRS 2014 Spring Meeting, Lille, FR, 26/05/2014 - 30/05/2014

2013

[Talk] A deterministic model for Norton's dome

Authors

Wenmackers S.; Vanpoucke D. E. P.

Foundations of Physics, 17th UK and European meeting, Münich, DE, 29/07/2013 - 31/07/2013

[Talk] A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials

Authors

Vanduyfhuys L.; Verstraelen T.; Vanpoucke D. E. P.; Waroquier M.; Van Speybroeck V.

MACADEMIA Annual Meeting, Brussels, BE, 10/06/2013 - 11/06/2013

[Talk] Calculating Hirshfeld-I charges in solids: Implementation, pitfalls and applications

Authors

Vanpoucke D. E. P.; Van Damme S.; Cottenier S.; Bultinck P.; Van Driessche I.; Van Speybroeck V.

Belgian Physical Society Meeting, Louvain-la-Neuve, BE, 22/05/2013

[Talk] Investigation of tunable buffer layers for coated superconductors

Authors

Vanpoucke D. E. P.

2013 Annual Meeting of BCerS, Hasselt, BE, 19/04/2013

2011

[Talk] Tuning of CeO2 buffer layers for coated superconductors through metal doping

Authors

Vanpoucke D. E. P.; Cottenier S.; Van Speybroeck V.; Bultinck P.; Van Driessche I.

E-MRS 2011 Fall Meeting, Warsaw, PL, 19/09/2011 - 23/09/2011

[Talk] DFT study of La2Ce2O7 : a question of order

Authors

Vanpoucke D. E. P.; Narayanan V.; Cottenier S.; Van Speybroeck V.; Bultinck P.; Van Driessche I.

Annual meeting of the Belgian Ceramic Society 2011 (BCerS 2011), Mons, BE, 07/02/2011

Posters

2016

[Poster] Combined theoretical-experimental study of chromium doped zinc gallate phosphor

Authors

De Vos A.; Lejaeghere K.; Vanpoucke D. E. P.; Joos J. J.; Smet P. F.; Hemelsoet K.

MolSim 2016: Understanding Molecular Simulations, Amsterdam, NL, 08/01/2016

2015

[Poster] Flexible Ti- and Zr-MOFs based on 1,4-trans-cyclohexaned icarb oxylate linkers

Authors

Bueken B.; Vermoortele F.; Reinsch H.; Cliffe M.; Wharmby M.; Tsou C.; Vanpoucke D. E. P.; Ameloot R.; Van Speybroeck V.; Taulelle F.; Goodwin A. L.; Mayer J.; De Vos D.

EuroMOF2015: 1st European Conference on Metal Organic Frameworks and Porous Polymers, Potsdam, DE, 11/10/2015 - 14/10/2015

[Poster] Understanding Experiments: the Power of First Principle Simulations of Metal-Organic Frameworks

Authors

Vanpoucke D. E. P.; Hendrickx K.; Bueken B.; De Vos D.; Hemelsoet K.; Van Der Voort P.; Van Speybroeck V.

Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015

[Poster] Combined theoretical-experimental study of chromium doped zinc gallate phosphor

Authors

De Vos A.; Lejaeghere K.; Vanpoucke D. E. P.; Joos J. J.; Smet P. F.; Hemelsoet K.

Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015

[Poster] Combined theoretical-experimental study of chromium doped zinc gallate phosphor

Authors

De Vos A.; Vanpoucke D. E. P.; Lejaeghere K.; Joos J. J.; Smet P. F.; Hemelsoet K.

XVIITH INTERNATIONAL KRUTYN SUMMER SCHOOL 2015, Krutyn, PL, 14/06/2015 - 20/06/2015

[Poster] Low dimensional physics in Metal-Organic Frameworks: a DFT study of breathing MIL-47

Authors

Vanpoucke D. E. P.; Jaeken J.; De Baerdemacker S.; Lejaeghere K.; Van Speybroeck V.

Belgian Physical Society Meeting 2015, Liège, BE, 13/05/2015

2014

[Poster] Quasi-1D physics in breathing metal-organic frameworks

Authors

Vanpoucke D. E. P.; Jaeken J.; De Baerdemacker S.; Van Speybroeck V.; Lejaeghere K.

Dutch Zeolite Association “On Hybrids and Zeolites”, Ghent, BE, 07/10/2014

[Poster] New quasi-1D materials: DFT-study of breathing metal-organic frameworks

Authors

Vanpoucke D. E. P.; Jaeken J.; De Baerdemacker S.; Lejaeghere K.; Ghysels A.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (P7/05), Louvain-la-Neuve, BE, 19/09/2014

[Poster] Hirshfeld-I charges: from molecules to solids: implementation, pitfalls and applications

Authors

Vanpoucke D. E. P.; Cottenier S.; Verstraelen T.; Van Speybroeck V.; Van Damme S.; Bultinck P.; Van Driessche I.

11th Quantum Chemistry in Belgium Meeting, Namur, BE, 23/01/2014

2013

[Poster] Functionalized Metal-Organic Frameworks: MIL-47(V)+X : a computational investigation of its properties

Authors

Vanpoucke D. E. P.; Biswas S.; Verstraelen T.; Vandichel M.; Couck S.; Leus K.; Liu Y.-Y.; Waroquier M.; Van Speybroeck V.; Denayer J. F. M.; Van Der Voort P.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials

Authors

Vanduyfhuys L.; Verstraelen T.; Vanpoucke D. E. P.; Waroquier M.; Van Speybroeck V.

Annual IAP Meeting (2013), Ghent, BE, 18/09/2013

[Poster] Calculating Hirschfeld-I charges in solids: implementation, pitfalls and applications

Authors

Vanpoucke D. E. P.; Cottenier S.; Van Speybroeck V.; Van Damme S.; Bultinck P.; Van Driessche I.

15th International Conference on Density Functional Theory and its Applications, Durham, GB, 09/09/2013 - 13/09/2013

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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Danny Vanpoucke

Publications

A1 publications

Published

2024

2016

2015

2014

2013

2012

2010

2008

2011

Other publications

A2 publications

2014

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Invited talks

2015

Talks

2016

2015

2014

2013

2011

Posters

2016

2015

2014

2013

Contact information

References