Projects

Projects per year 1995 1996 1997 1999 2001 2003 2006 2007 2008 2009 2011 2012 2024

• 69 Finished

Projects per year

Search results

• Finished

  OZR2666: Development of a new type of molecular switches based on expanded porphyrins using a combined conceptual and computational approach (FWO)

  Geerlings, P.

  1/10/14 → 30/09/15

  Project: Fundamental

• FWOTM735: Qualitative insights into conduction in molecular electronic devices using the Source-and-sink potential method and density functional theory based chemical concepts.

  Stuyver, T., De Proft, F., Geerlings, P. & Fias, S.

  1/10/14 → 30/09/18

  Project: Fundamental

  • molecular electronics 100%
  • sinks 85%
  • density functional theory 60%
  • seats 55%
  • conduction 52%

• FWOTM707: Conceptual and computational investigation of ligand redox-noninnocence in transition metal complexes: rational design of redox active ligands

  Pintér, B., Geerlings, P. & De Proft, F.

  1/10/13 → 1/03/18

  Project: Fundamental

  • Transition Element 100%
  • Ligand 77%
  • Computational Chemistry 24%

• SRP9: Strategic Research Programme: Conceptual Density Functional Theory: Towards a general treatment of chemical reactivity and design of molecules with optimal reactivity properties

  De Proft, F., Tielens, F., Geerlings, P. & De Proft, F.

  1/11/12 → 31/10/24

  Project: Fundamental

  • Chemical Reactivity 100%
  • Density Functional Theory 58%
  • Electronegativity 33%
  • Molecule 33%
  • Biochemistry 28%

• OZR2394: Verhoging van de resolutie van paleomilieu reconstructies met behulp van stabiele isotopen: een kwantumchemische benadering.

  Geerlings, P.

  1/10/12 → 30/09/13

  Project: Fundamental

• FWOTM649: Interplay between chemical reactivity and aromaticity: theoretical developments and application to large aromatic carbon compounds: from cyclacenes to graphene nanoribbons

  Geerlings, P., De Proft, F. & Fias, S.

  1/10/12 → 30/09/18

  Project: Fundamental

  • Nanoribbon 100%
  • Chemical Reactivity 90%
  • Graphene 76%
  • Carbon Atom 40%
  • Antiaromatic Compound 38%

• FWOWO32: Quantum Chemistry: fundamental and applied aspects of Density Functional Theory

  Geerlings, P., Geerlings, P., Bultinck, P., Nguyen, M. T., Van Alsenoy, C., Waroquier, M., Van Tendeloo, G. & Deleuze, M.

  1/01/12 → 31/12/16

  Project: Fundamental

  • Quantum Chemistry 100%
  • Density Matrix 63%
  • Chemical Reactivity 48%
  • Density Functional Theory 42%
  • Nanotube 18%

• OZR2268: EU-bonuskrediet type B2c voor EU FP7 project met startdatum vanaf 1/1/2011: CCMOBIUS (FP7-PEOPLE-2010-IEF)

  Geerlings, P.

  1/10/11 → 31/12/12

  Project: Fundamental

• ADSI290: Mandate intercommunitary postdoc assistant 2011-2012 - Dr. Emilie Cauet

  Geerlings, P.

  1/10/11 → 31/03/12

  Project: Fundamental

• EU384: CCMOBIUS:Designing viable Möbius Aromatic Systems using Computational Chemistry.

  Geerlings, P. & Alonso Giner, M.

  1/09/11 → 30/09/13

  Project: Fundamental

  • Expanded Porphyrin 100%
  • Macrocycle 58%
  • Metal 28%
  • Computational Chemistry 26%
  • Two-Photon Absorption 25%

• GOA77: Conceptual Density Function Theory: Towards a General Treatment of Chemical Reactivity and Design of Molecules with Optimal Reactivity Properties.

  Geerlings, P. & De Proft, F.

  1/01/11 → 31/12/12

  Project: Fundamental

  • Chemical reactivity 100%
  • Molecules 62%
  • Probability density function 62%

• OZR2114: Chemical reactivity

  Geerlings, P.

  1/01/11 → 31/12/11

  Project: Fundamental

  • Chemical reactivity 100%
  • Chemical Reactivity 67%
  • Biochemistry 29%
  • Molecular Dynamics 23%
  • Density Functional Theory 19%

• FWOTM567: Development, implementation and application of the design of molecules with optimal properties within the framework of conceptual density functional theory.

  De Vleeschouwer, F. & Geerlings, P.

  1/10/10 → 30/09/16

  Project: Fundamental

  • Density functional theory 100%
  • Molecules 65%
  • Nuclear Charge 34%
  • Molecule 23%
  • Carbon Nanotube 16%

• OZR1984: Quantum Chemistry

  Geerlings, P.

  1/01/10 → 31/12/10

  Project: Fundamental

  • Quantum Chemistry 100%
  • Density Functional Theory 57%
  • Molecule 31%
  • Application 28%

• ADSS192: Beurs aan Stuart Bogatko. Bench fee "Special Allowance"

  Geerlings, P.

  1/01/10 → 31/12/11

  Project: Fundamental

  • fee 100%
  • allowance 95%

• FWOTM520: Nanostructuring, morphological stability, and mechanism of charge transfer in conjugated polymer/fullerene blends for organic photovoltaic cells. An experimental and theoretical study

  Van Mele, B., Geerlings, P., Van Lier, G., Van Assche, G. & Van den Brande, N.

  1/10/09 → 30/09/13

  Project: Fundamental

  • Charge Transfer 100%
  • Fullerene 87%
  • Conjugated Polymer 77%
  • Belgium 69%
  • Korea 61%

• OZR1877: Research group alliance VUB-UGent: quantumchemistry - Molecular Modelling - KCMM

  Geerlings, P. & Van Neck, D.

  13/03/09 → 12/02/18

  Project: Fundamental

  • chemistry 100%
  • physics 73%
  • density functional theory 44%
  • electrons 24%

• FWOAL507: Chemical reactivity from an ab initio molecular dynamics and Density Functional Perspective : Methodological Aspects and Applications in Organic, Inorganic and Biochemistry

  Geerlings, P., De Proft, F. & Van Speybroeck, V.

  1/01/09 → 31/12/12

  Project: Fundamental

  • Molecular Dynamics 100%
  • Chemical Reactivity 89%
  • Biochemistry 77%
  • Sampling 42%
  • Phase Space 35%

• OZR1834: Conceptuele Density Functional Theory: alternatieve berekeningswijze van reactiviteitsdescriptoren en Toepassingen op moleculen, vaste stoffen en biologische systemen.

  Geerlings, P.

  1/01/09 → 31/12/09

  Project: Fundamental

• FWOSL28: Visiting postdoctoral (senior) fellowship : Gal, Tamas (Hongarije)

  Geerlings, P.

  15/11/08 → 14/11/09

  Project: Fundamental

• OZR1835: Study of atomical Density Functional Theory, based on Information Theory and Conceptual DFT.

  Geerlings, P.

  1/10/08 → 30/09/10

  Project: Fundamental

  • information theory 100%
  • density functional theory 98%
  • chemical properties 28%
  • atoms 27%
  • research projects 11%

• FWOSL26: Visiting postdoctoral (junior) fellowship : Jaque Olmedo, Pablo (Chili)

  Geerlings, P.

  15/04/08 → 14/04/09

  Project: Fundamental

• FWOAL444: Conceptual Density Functional Theory :alternative computational techniques for reactivity descriptors and applications on molecules, solid state and biological systems

  Geerlings, P. & De Proft, F.

  1/01/08 → 31/12/11

  Project: Fundamental

  • Quantum Chemistry 100%
  • Density Functional Theory 38%
  • Electronegativity 32%
  • Application 19%
  • Chemistry 17%

• FWOTM427: Development, implementation and application of a new method of calculation of functional derivatives in the framework of conceptual DFT.

  Geerlings, P.

  1/10/07 → 30/09/11

  Project: Fundamental

  • Application 100%

• FWOTM419: Use of density functional theory based reactivity descriptors in the study of surfaces and solids.

  Geerlings, P.

  1/10/07 → 30/09/11

  Project: Fundamental

  • Density functional theory 100%
  • Density Functional Theory 83%
  • Discrete Fourier transforms 73%
  • Surface 42%

• CONO227: Conference on computational physics. Brussel 5-8 september 2007.

  Geerlings, P.

  5/09/07 → 30/09/15

  Project: Fundamental

  • Physics 100%
  • Molecules 45%
  • Flow of water 30%
  • Protons 27%
  • Binders 21%

• FWOWO23: Quantum physics: fundamental and applied aspects of Density Functional Theory

  Geerlings, P.

  1/01/07 → 31/12/11

  Project: Fundamental

  • density functional theory 100%
  • trucks 70%
  • physics 61%

• EU263: Marie Curie Intra-European Fellowships : Development and implementation of new conceptual density funtional theory reactivity indexes and its applications to zeolites (CDFT-AZ)

  Geerlings, P.

  1/01/07 → 31/12/08

  Project: Fundamental

• PRIBI49: Conceptual density functional theory : spin polarized systems and redox reactions

  Geerlings, P.

  24/11/06 → 30/09/15

  Project: Fundamental

  • Density Functional Theory 100%
  • Redox Reactions 93%
  • Electron Spin 83%
  • Chemical Reactivity 21%

• OZR1524: Development, implementation and application of a new method of calculation of functional derivatives in the framework of conceptual DFT

  Geerlings, P.

  1/10/06 → 30/09/07

  Project: Fundamental

  • Application 100%

• FWOTM392: Calculation and interpretation of redox potentials through Conceptual DFT and its applications in biochemistry

  Geerlings, P. & Moens, J.

  1/10/06 → 30/09/10

  Project: Fundamental

  • Redox Potential 100%
  • Biochemistry 94%
  • Quantum Chemistry 56%
  • Electron Density 47%
  • Application 32%

• ADSP30: Sponsoring Conference: Theoretical aspects of reactivity (Chemical Reactivity) (5 to 7 april 2006)

  Geerlings, P.

  29/03/06 → 30/09/15

  Project: Fundamental

  • Chemical Reactivity 100%
  • Inorganic Reaction 77%
  • Wave Function 55%
  • Organic Reaction 55%
  • Zeolite 35%

• BWS05/05: Characterization of chemical reactions and molecular structures through the use of DFT based descriptions.

  De Proft, F. & Geerlings, P.

  1/01/06 → 31/12/08

  Project: Fundamental

  • molecular structure 100%
  • chemical reactions 85%
  • engineering 69%
  • Molecular Structure 65%
  • characterization 52%

• CONI180: INSCHRIJVINGEN : Symposium "Chemical Reactivity" (VUB : 5 tot 7 april 2006)

  Geerlings, P.

  20/10/05 → 31/12/06

  Project: Fundamental

• IWT306: Quantum chemical study on dissimilarity of enantiomers

  Geerlings, P.

  1/10/05 → 7/10/10

  Project: Fundamental

  • Postal Service 100%
  • Enantiomers 79%
  • Physics 39%

• BWS04/02: 'Theoretical study of the structure and reactivity of compounds containing 3rd and 4th row main group elements.

  Geerlings, P.

  1/01/05 → 31/12/06

  Project: Fundamental

  • Main Group Element 100%
  • Theoretical Models 59%
  • Economics 57%
  • Technology 48%
  • Chemistry 42%

• FWOSL20: Visiting postdoctoral fellowship - CHAMORRO Eduardo (Colombia)

  Geerlings, P.

  1/10/04 → 30/09/05

  Project: Fundamental

• FWOTM317: Kwantumchemische studie van arsenaat reductase.

  Geerlings, P.

  1/10/03 → 30/09/07

  Project: Fundamental

• FWOSL15: Visiting postdoctoral fellowship (=senior) Mr. Kalathingal GIJU.

  Geerlings, P.

  15/06/03 → 14/06/04

  Project: Fundamental

• ADSP1: SPONSORING aan congres "10th International Conference on the application of density functional theory in chemistry and physics"(DFT 2003)

  Geerlings, P.

  1/04/03 → 31/12/04

  Project: Fundamental

• CONO117: 35 th Conference of the European group for atomic spectroscopy (Brussel, 15-18 juli 2003)

  Geerlings, P.

  1/02/03 → 31/12/04

  Project: Fundamental

• CONO107: Congres DFT 2003 : Xth international conference on the applications of density functional theory in chemistry and physics.(Brussel, 7-12 september 2003)

  Geerlings, P.

  9/01/03 → 31/12/04

  Project: Fundamental

• CONI107: INSCHRIJVINGEN Congres DFT 2003 Xth international conference on the applications of density functional theory in chemistry and physics.(Brussel, 7-12 september 2003)

  Geerlings, P.

  9/01/03 → 31/12/04

  Project: Fundamental

• OZR842: Density Functional Theory: concepten en toepassingen in de anorganische organische en biologische scheikunde

  Geerlings, P.

  1/01/03 → 31/12/06

  Project: Fundamental

• FWOAL233: Density functional theory: concepts and applications in the anorganic, organic and biologic chemics.

  De Proft, F. & Geerlings, P.

  1/01/03 → 31/12/06

  Project: Fundamental

• FWOTM332: Basicitiet van zeolieten.

  Geerlings, P.

  1/10/02 → 30/09/05

  Project: Fundamental

• FWOWO14: Scientific researchcommunity: continuation: Quantumchemics: Fundamental and applied aspects of density functional theory.

  Geerlings, P.

  1/01/02 → 31/12/06

  Project: Fundamental

  • Density Functional Theory 100%

• VLW86: Correlations in Coulomb-interacting systems.

  Geerlings, P.

  17/12/01 → 31/05/05

  Project: Fundamental

• VLW79: Electronic structure and properties of organometallic phosphorus compounds.

  Geerlings, P.

  17/12/01 → 17/12/04

  Project: Fundamental

  • Metallocene 100%
  • Electronic Property 92%
  • Electronic State 82%

• CONI95: Inschrijvingen leerlingen secundair onderwijs voor demonstratie over chemie door Prof. SHAKHASHIRI (Univ of Wisconsin, USA)

  Geerlings, P.

  1/11/01 → 31/12/02

  Project: Fundamental