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Running TIER1 Projects
This is a list of the running Tier1 projects, sorted by end date. To add a new project: go here.
Past TIER1 Projects
2018_40 Investigating solvent effect in the acidity of UiO-66 metal organic framework for catalysis / Period: 15/07/2018 to 15/03/2019 / Node days: 4764 days / Users: C. Caratelli, J. Hajek / Remaining days: 1185 days
2018_46 Structural characterisation of water confined in nanoporous materials / Period: 06/07/2018 to 15/03/2019 / Node days: 4512 days / Users: A. Lamaire, J. Wieme, V. Van Speybroeck / Remaining days: 4512 days
2018_42 A quantum mechanical investigation into the origin of the counterintuitive mechanical stability of UiO-66 upon linker substitution / Period: 15/07/2018 to 15/03/2019 / Node days: 2880 days / Users: S.M.J. Rogge, R. Demuynck, V. Van Speybroeck / Remaining days: 2880 days
FWO S. Rogge FWO3F02014004601
2018-37 Modeling aromatics formation under MTO conditions / Period: 09/07/2018 to 15/03/2019 / Node days: 4858 days / Users: K. De Wispelaere / Remaining days: 3100 days
2018-43 Enhanced sampling study of the temperature influence on the methylation of ethene in H-ZSM-5 / Period: 15/07/2018 to 15/03/2019 / Node days: 3360 days / Users: S. Bailleul, P. Cnudde / Remaining days: 2150 days
2018_44 Investigating the breathing behavior in flexible metal-organic frameworks using computational vibrational spectroscopy / Period: 15/07/2018 to 15/03/2019 / Node days: 1800 days / Users: A.E.J. Hoffman, A. Lamaire, V. Van Speybroeck / Remaining days: 1800 days
2018-33 Assessing DFT reproducibility using a systematic benchmark set: Chemical variety / Period: 06/07/2018 to 15/03/2019 / Node days: 2212 days / Users: M. Callsen, S. De Waele, K. Lejaeghere, S. Cottenier / Remaining days: 2212 days
2018-12 Modeling the influence of zeolite acidity on MTO methylation reactions / Period: 05/03/2018 to 05/11/2018 / Node days: 4960 days / Users: P. Cnudde, S. Bailleul, K. De Wispelaere / Remaining days: 0 days
2018_18 Investigating the low-frequency vibrational fingerprint of flexible metal-organic frameworks / Period: 05/03/2018 to 05/11/2018 / Node days: 1062 days / Users: A.E.J. Hoffman, A. Lamaire, J. Wieme, V. Van Speybroeck / Remaining days: 1062 days
FWO G063814N (DT-DFT) FWOOPR2014004901
2018_07 Advanced electronic structure calculations of a metal-organic framework / Period: 05/03/2018 to 05/11/2018 / Node days: 1022 days / Users: K. Lejaeghere, J. Wieme, V. Van Speybroeck / Remaining days: 1022 days
Intrinsic dynamics of rigid Zr-based metal organic frameworks / Period: 01/05/2018 to 31/10/2018 / Node days: / Users: C. Caratelli, J. Hajek, V. Van Speybroeck / Remaining days:
2018-41 Intrinsic dynamics of rigid Zr-based metal organic frameworks / Period: 12/07/2018 / Node days: 2766 days / Users: J. Hajek, C. Caratelli, V. Van Speybroeck / Remaining days: 1020 days
2017-61 2017-61: Discovering the temperature dependence of charged defect concentrations in Ge using HSE06 / Period: 01/11/2017 to 01/05/2018 / Node days: 3887 days / Users: M. Sluydts, A. De Vos, S. Cottenier / Remaining days: 221 days
2017-66 Enhanced sampling study of the methylation of ethene, propene and trans-2-butene. / Period: 01/11/2017 to 30/04/2018 / Node days: 3300 days / Users: S. Bailleul, P. Cnudde, K. De Wispelaere, V. Van Speybroeck / Remaining days: 9 days
ERC DYNPOR H20ERC2015000301
2017-65 2017-65 Benchmarking elastic properties of metal-organic frameworks / Period: 01/11/2017 to 30/04/2018 / Node days: 1296 days / Users: J. Wieme, A. Lamaire, K. Lejaeghere, V. Van Speybroeck / Remaining days: 1296 days
2017-73 Simulating oxygen transport through membranes at various temperatures / Period: 01/11/2017 to 30/04/2018 / Node days: 660 days / Users: O. De Vos, A. Ghysels / Remaining days:
2018_05 2018_05: Determining temperature-dependent migration barriers of point defects in Ge / Period: 20/03/2018 / Node days: 5160 days / Users: M. Sluydts, M. Larmuseau, S. Cottenier / Remaining days: 4925 days
BIrDCAGe AIOIM22016000101
2017-39 Ab initio study on the stability of cracking intermediates / Period: 03/07/2017 to 03/01/2018 / Node days: 4920 days / Users: P. Cnudde, S. Bailleul, K. De Wispelaere, V. Van Speybroeck / Remaining days: 2900 days
2017-42 Mechanistic investigation of the early stages of the methanol-to-hydrocarbons conversion / Period: 03/07/2017 to 03/01/2018 / Node days: 3640 days / Users: K. De Wispelaere / Remaining days: 400 days
2017-40 Ab initio calculation of the Henry constant of methane in (functionalized) UiO-67 / Period: 01/07/2017 to 31/12/2017 / Node days: 2400 days / Users: S. Vandenbrande, V. Van Speybroeck / Remaining days: 1860 days
2017-38 Determining temperature-dependent formation energies for point defects in Ge using the HSE06 functional [resubmit] / Period: 01/07/2017 to 31/12/2017 / Node days: 4895 days / Users: M. Sluydts, S. Cottenier / Remaining days: 354 days
2017-37 Studying the mechanical and thermal stability of UiO-66 with a full quantum mechanical description / Period: 01/07/2017 to 31/12/2017 / Node days: 4320 days / Users: R. Demuynck, S.M.J. Rogge, V. Van Speybroeck / Remaining days: 3587 days
FWO MOFs (3G048612) B/12561/*
2017-34 Project Oriana and An / Period: 01/07/2017 to 31/12/2017 / Node days: 985 days / Users: O. De Vos, A. Ghysels / Remaining days: 279 days
2017-32 Understanding the high-pressure behavior of a flexible nanoporous material / Period: 01/09/2017 to 31/12/2017 / Node days: 2430 days / Users: J. Wieme, A. Lamaire, V. Van Speybroeck / Remaining days: 2200 days
2017-33 Electronic properties of 2D nitrogen-containing Covalent organic Frameworks from First-Principles Simulations / Period: 01/07/2017 to 31/12/2017 / Node days: 2128 days / Users: A. De Vos, K. Lejaeghere, V. Van Speybroeck / Remaining days: 981 days
2017-35 Analysis of the off-stoichiometry of Fe3N1+y with Density-Functional Theory / Period: 01/07/2017 to 31/12/2017 / Node days: 3456 days / Users: S. De Waele, K. Lejaeghere, S. Cottenier / Remaining days: 803 days
2017-43 Probing the strength of basic sites on UiO-66 using pKa calculations / Period: 01/07/2017 to 31/12/2017 / Node days: 4450 days / Users: C. Caratelli, J. Hajek, V. Van Speybroeck / Remaining days: 2918 days
2017-19 Assessing the accuracy of hybrid functionals for the relative stability of a flexible MOF / Period: 01/03/2017 to 31/08/2017 / Node days: 3420 days / Users: J. Wieme, K. Lejaeghere, S. Vandenbrande, V. Van Speybroeck / Remaining days: 780 days
2017-11 Effect of periodic boundary conditions on simulations of oxygen transport through membranes / Period: 01/03/2017 to 31/08/2017 / Node days: 1260 days / Users: O. De Vos, A. Ghysels / Remaining days:
2017-15 Full quantum mechanical study of the influence of functionalization and temperature on phase transformations in metal-organic frameworks / Period: 01/03/2017 to 31/08/2017 / Node days: 2450 days / Users: S.M.J. Rogge, R. Demuynck, S. Vandenbrande, V. Van Speybroeck / Remaining days: 310 days
FWO S. Rogge FWO3F02014004601
2017-10 Analysis of the off-stoichiometry of Fe3N1+y with Density-Functional Theory in the Fe-N system / Period: 06/03/2017 to 05/07/2017 / Node days: 4320 days / Users: S. De Waele, S. Cottenier / Remaining days:
2016-64 Benchmark study of ab initio molecular dynamics simulations for the methylation of HMB / Period: 01/11/2016 to 30/04/2017 / Node days: 4812 days / Users: S. Bailleul, P. Cnudde, V. Van Speybroeck / Remaining days: 2812 days
ERC DYNPOR H20ERC2015000301
2016-52 High-throughput screening of an unknown quaternary crystal space / Period: 01/11/2016 to 30/04/2017 / Node days: 4056 days / Users: M. Sluydts, V. Van Speybroeck, S. Cottenier / Remaining days: 1333 days
BIrDCAGe AIOIM22016000101
2016-73 Molecular dynamics simulations of oxygen transport through membranes / Period: 01/11/2016 to 30/04/2017 / Node days: 700 days / Users: A. Ghysels, O. De Vos / Remaining days: 315 days
2016-63 Computational exploration of the free energy profile of guest-free M(bdp) (M=Co,Fe) (bdp2-=1,4-benzenedipyrazolate) / Period: 01/11/2016 to 30/04/2017 / Node days: 2940 days / Users: J. Wieme, S. Vandenbrande, V. Van Speybroeck / Remaining days: 0 days
2016-62 Ab initio umbrella sampling simulations of dehydration of UiO-66 / Period: 01/11/2016 to 30/04/2017 / Node days: 3972 days / Users: J. Hajek, C. Caratelli, K. De Wispelaere, V. Van Speybroeck / Remaining days: 2331 days
2016-51 Assessing the accuracy of an efficient meta-GGA functional for property predictions of elemental solids / Period: 01/11/2016 to 30/04/2017 / Node days: 640 days / Users: K. Lejaeghere, S. Cottenier, V. Van Speybroeck / Remaining days: 144 days
Construction of ab initio free energy profile for MIL-53-type materials / Period: 24/10/2016 to 30/04/2017 / Node days: 4200 days / Users: R. Demuynck, J. Wieme, S. Vandenbrande, P. Cnudde / Remaining days: 674 days
2017-12 Electronic properties of 3D nitrogen-containing Covalent organic Frameworks from First-Principles Simulations / Period: 04/04/2017 / Node days: 4140 days / Users: A. De Vos, K. Lejaeghere / Remaining days: 3789 days
Error estimates for ab initio predictions for point defects in the Fe-N system / Period: 01/11/2016 to 31/03/2017 / Node days: 3022 days / Users: S. De Waele, S. Cottenier / Remaining days: 275 days
2016-35 DFT study of reaction paths in zeolite-catalyzed 2-hexene cracking / Period: 15/08/2016 to 31/12/2016 / Node days: 4536 days / Users: P. Cnudde, S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge / Remaining days: 4536 days
IAP VII P7/05 B/12909/*
Defect engineering in UiO-66: How linker defects affect the electronic structure. / Period: 01/07/2016 to 31/10/2016 / Node days: 4116 days / Users: A. De Vos / Remaining days: 4116 days
IAP VII P7/05 B/12909/*
DFT study of reaction paths in zeolite-catalyzed 2-hexene cracking / Period: 01/07/2016 to 31/10/2016 / Node days: 4536 days / Users: P. Cnudde / Remaining days: 4536 days
IAP VII P7/05 B/12909/*
Investigating active sites in hydroxylated and dehydroxylated UiO-66 for catalysis of Oppenauer-type oxidation / Period: 01/07/2016 to 31/10/2016 / Node days: 2110 days / Users: C. Caratelli / Remaining days: 2110 days
ERC DYNPOR H20ERC2015000301
2016-34 Dynamical first principle modelling of zeolite dealumination in H-SSZ-13 / Period: 01/07/2016 to 31/10/2016 / Node days: 3624 days / Users: K. De Wispelaere / Remaining days: 3624 days
ERC DYNPOR H20ERC2015000301
2016-21 Unraveling promoting elements in selective CO-oxidation / Period: 01/03/2016 to 31/08/2016 / Node days: 3744 days / Users: M. Vandichel / Remaining days: 3744 days
2016-4 pKa calculation of Bromothymol Blue and modified derivatives / Period: 29/02/2016 to 31/08/2016 / Node days: 3180 days / Users: T. De Meyer / Remaining days: 3180 days
2016-7 Investigating active sites in hydroxylated and dehydroxylated UiO-66 for catalysis of Oppenauer-type oxidation / Period: 29/02/2016 to 31/08/2016 / Node days: 2110 days / Users: C. Caratelli, J. Hajek, V. Van Speybroeck / Remaining days: 2110 days
2016-2 Shape tuning of CdSe nanostructures by ab initio determination of the anisotropic growth mechanism. / Period: 26/02/2016 to 31/08/2016 / Node days: 4752 days / Users: M. Sluydts, V. Van Speybroeck, S. Cottenier / Remaining days: 4752 days
FWO NANO (3G076012) B/12578/*
2016-20 Study of oxygen diffusion through cell membranes / Period: 29/02/2016 to 31/08/2016 / Node days: 1125 days / Users: O. De Vos, A. Ghysels / Remaining days: 1125 days
2016-03 Ab initio molecular dynamics study on the role of water in the reaction mechanism during methanol conversion in H-SAPO-34 / Period: 01/03/2016 to 31/08/2016 / Node days: 4880 days / Users: S. Bailleul, P. Cnudde, J. Van der Mynsbrugge, V. Van Speybroeck / Remaining days: 4880 days
Error estimates for ab initio predictions of surface energy and work function / Period: 29/02/2016 to 31/08/2016 / Node days: 1000 days / Users: S. De Waele, K. Lejaeghere, S. Cottenier / Remaining days: 800 days
2015-028 Dynamical first principle benchmark studies on alkene methylation in H-ZSM-5 / Period: 01/12/2015 to 30/06/2016 / Node days: 1400 days / Users: K. De Wispelaere, S. Bailleul, V. Van Speybroeck / Remaining days: 0 days
ERC DYNPOR H20ERC2015000301
2015-029 Investigating the phases of MIL-53-type materials / Period: 01/12/2015 to 30/06/2016 / Node days: 4644 days / Users: J. Wieme, V. Van Speybroeck / Remaining days: 0 days
Insight into the stacking of 2D COFs from ab initio and force-field calculations / Period: 08/06/2016 / Node days: 2200 days / Users: S. Vandenbrande / Remaining days: 2200 days
FWO S. Vandenbrande FWO3F02013005001
2015-14 The electronic structure of functionalized luminescent Metal-Organic Frameworks. / Period: 01/08/2015 to 30/04/2016 / Node days: 2905 days / Users: D.E.P. Vanpoucke / Remaining days: 2808 days
FWO D. Vanpoucke FWO3E02014004601
15-021 Unraveling dehydroxylation pathways on UiO-66 type systems with metadynamics / Period: 01/09/2015 to 29/02/2016 / Node days: 3304 days / Users: J. Hajek, M. Vandichel, V. Van Speybroeck / Remaining days: 1859 days
FWO MOFs (3G048612) B/12561/*
15-015 Accurate pK a calculations of pH - sensitive dye molecules / Period: 01/08/2015 to 29/02/2016 / Node days: 5280 days / Users: T. De Meyer / Remaining days: 0 days
BOF T. De Meyer BOFDOC2014003501
2015-20 Computational Discovery of Quaternary Zintl Phases / Period: 01/05/2015 to 29/02/2016 / Node days: 3076 days / Users: S. Cottenier, T. Crepain, M. Sluydts, K. Lejaeghere / Remaining days: 1548 days
FWO Mercurius (3G040211) B/11781/*
Starting Grant / Period: 02/10/2015 to 02/12/2015 / Node days: 100 days / Users: O. De Vos / Remaining days:
2015-19 Characterizing adsorption properties of C4 – C6 alkenes on H-ZSM-5 using molecular dynamics simulations / Period: 13/07/2015 to 30/11/2015 / Node days: 4260 days / Users: P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, V. Van Speybroeck / Remaining days: 0 days
2015-03 Assessing the accuracy of a screened hybrid functional for property predictions of elemental solids / Period: 15/03/2015 to 15/11/2015 / Node days: 1742 days / Users: K. Lejaeghere / Remaining days: 0 days
2015-09 Ab initio prediction of acoustic anisotropy of Fe, Ni, and FeNi in the Earth’s inner core / Period: 15/03/2015 to 15/09/2015 / Node days: 3106 days / Users: J. Jaeken / Remaining days:
FWO Mercurius (3G040211) B/11781/*
2015-007 Hunting for new quaternary Zintl phases of the 1:1:1:4 stoichiometry / Period: 01/03/2015 to 05/07/2015 / Node days: 1000 days / Users: K. Dumon, M. Sluydts, K. Lejaeghere, S. Cottenier / Remaining days:
2014-033 Exploring the kinetics and selectivity of butene cracking using molecular dynamics simulations / Period: 01/01/2015 to 30/06/2015 / Node days: 4864 days / Users: J. Van der Mynsbrugge, P. Cnudde, K. De Wispelaere / Remaining days: 4864 days
BOF J. Van der Mynsbrugge BOFDPO2014002801
2014-032 High-throughput determination of vacancy trapping enthalpies for the improvement of electronic device production / Period: 13/11/2014 to 30/04/2015 / Node days: 4420 days / Users: M. Sluydts, D.E.P. Vanpoucke / Remaining days: 0 days
FWO NANO (3G076012) B/12578/*
2014-031 Vibrational spectra of Mo-exchanged zeolite materials / Period: 13/11/2014 to 30/04/2015 / Node days: 3700 days / Users: K. Hemelsoet, A. Van Yperen-De Deyne / Remaining days: 0 days
FWO G063814N (DT-DFT) FWOOPR2014004901
2014-034 Dynamics of poly(2-oxazoline)s / Period: 01/11/2014 to 30/04/2015 / Node days: 2900 days / Users: D. Hertsen, H. Goossens / Remaining days: 2900 days
SBO POXPEG B/13515/*, FWO A. Ghysels B/11335/*
2014-043 Structural transformations during dehydroxylation reactions of UiO-66 type metal-organic frameworks / Period: 15/11/2014 to 30/04/2015 / Node days: 4720 days / Users: M. Vandichel, J. Hajek / Remaining days: 4720 days
FWO M. Vandichel FWO3E02013004201, FWO MOFs (3G048612) B/12561/*
2015-005 Structural transformations during dehydroxylation reactions of UiO-66 type metal-organic frameworks; an extension with normal mode analysis / Period: 27/01/2015 to 28/01/2015 / Node days: 2726 days / Users: M. Vandichel, J. Hajek / Remaining days: 2726 days
FWO M. Vandichel FWO3E02013004201
2014-022 Dynamical kinetic study of zeolite-catalyzed reactions / Period: 07/07/2014 to 31/12/2014 / Node days: 4371 days / Users: K. De Wispelaere, J. Van der Mynsbrugge, S.L. Moors, V. Van Speybroeck / Remaining days: 0 days
2014-011 The electronic and magnetic structure of Breathing Metal-Organic Frameworks / Period: 14/07/2014 to 31/12/2014 / Node days: 4725 days / Users: D.E.P. Vanpoucke, M. Sluydts / Remaining days: 0 days
BOF-ERC I/00057/02
2014-012 High-throughput screening of ternary tungsten alloys with DFT / Period: 04/07/2014 to 31/12/2014 / Node days: 4000 days / Users: K. Lejaeghere / Remaining days: 491 days
BOF K. Lejaeghere BOFPDO2014001301
2014-025 Modeling aldol condensations in metal-organic frameworks with hybrid functional calculations / Period: 14/07/2014 to 31/12/2014 / Node days: 2304 days / Users: J. Hajek, M. Vandichel / Remaining days: 0 days
FWO MOFs (3G048612) B/12561/*, FWO M. Vandichel FWO3E02013004201
2014-027 Diffusion of hydrocarbons in porous frameworks / Period: 07/07/2014 to 31/12/2014 / Node days: 4320 days / Users: A. Ghysels, S.L. Moors / Remaining days: 2628 days
FWO A. Ghysels B/11335/*
2014-024 Quantum contributions to the polarizability / Period: 07/07/2014 to 31/10/2014 / Node days: 1568 days / Users: S. Wouters, T. Verstraelen / Remaining days: 0 days
FWO T. Verstraelen B/10609/03
Molecular dynamics study of pentene in H-ZSM-5: toward a better estimate of adsorption enthalpies / Period: 07/03/2014 / Node days: 1824 days / Users: J. Van der Mynsbrugge / Remaining days:
Exploring surface doping and adsorption in semiconducting systems using a high throughput ab initio methodology for applications in nanoelectronics and photonics / Period: 01/11/2013 to 28/02/2014 / Node days: 4680 days / Users: M. Sluydts, D.E.P. Vanpoucke / Remaining days: 0 days
Unraveling reaction pathways on UiO-66 type systems with metadynamics / Period: 01/11/2013 to 28/02/2014 / Node days: 4432 days / Users: M. Vandichel / Remaining days: 0 days
Effect of the (n+1) residue on deamidation of Asparagine in pentapeptides / Period: 01/10/2013 to 31/01/2014 / Node days: 2400 days / Users: S.L. Moors / Remaining days: 0 days
Accurate calculation of EPR parameters using Molecular Dynamics / Period: 01/06/2013 to 31/12/2013 / Node days: 4267 days / Users: A. Van Yperen-De Deyne / Remaining days: 1254 days
High-throughput screenen van ternaire wolfraamlegeringen met DFT / Period: 17/07/2013 to 31/12/2013 / Node days: 4053 days / Users: K. Lejaeghere / Remaining days: 0 days
Structural and atomic charge evolution in the breathing behavior of Metal Organic Frameworks / Period: 01/06/2013 to 31/12/2013 / Node days: 8300 days / Users: D.E.P. Vanpoucke / Remaining days: 0 days
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