Research Output per year
Research Output 1966 2019
- 1 - 50 out of 164 results
- Publication Year, Title (descending)
2018
Alternative Solid Forms: Co-crystals
Wouters, J., Braga, D., Grepioni, F., Aerts, L. & Quéré, L., 2018, Polymorphism in the Pharmaceutical Industry : Solid Forms and Drug Development. Hilfiker, R. & von Raumer, M. (eds.). Wiley, 32 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Crystals
Crystal engineering
Pharmaceutical Preparations
Complexation
Drug products
Applications of Leveling Methods to Properties of Small Molecules and Protein Systems
Leherte, L., 2018, Innovations in Computational Chemistry: Theoretical and Quantum Chemistry at the Dawn of the 21st Century. Carbó-Dorca, R. & Chakraborty, T. (eds.). p. 197-248 51 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Multiresolution analysis
Molecules
Crystallography
Ubiquitin
Charge density
Understanding structure and dynamics of small peptides and proteins through the lens of network science
Fossepre, M., Leherte, L., Laaksonen, A. & Vercauteren, D., 2018, Methods and Principles in Medicinal Chemistry series : Biomolecular Simulations in Structure-based Drug Discovery. Gervasio, F. L., Spiwok, V., Mannhold, R., Buschmann, H. & Holenz, J. (eds.). Wiley-VCHResearch output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Lenses
Peptides
Proteins
Opioid Receptors
Biological systems
2017
Producing Self-cleaning, Transparent and Hydrophobic SiO2-crystalline TiO2 Nanocomposites at Ambient Conditions for Stone Protection and Consolidation
Kapridaki, C., Faria Soares Pinho Da Silva, L. M., Mosquera, M. J. & Maravelaki-Kalaitzaki, P., 2017, Self-Cleaning Coatings: Structure, Fabrication and Application. 21 ed. Royal Society of Chemistry, Vol. 2017-January. p. 105-141 37 p. (RSC Smart Materials; vol. 2017-January, no. 21).Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Oxalic Acid
Nanocomposites
Oxalic acid
Consolidation
Cleaning
2015
Hierarchically Structured Porous Materials
Sun, M. H., Chen, L. H. & Su, B. L., 14 Sep 2015, Characterization and Properties of Sol-Gel Materials. Wiley-Blackwell, Vol. 2-3. p. 987-1030 44 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Porous materials
Metals
Functional materials
Hydrothermal synthesis
Photocatalysts
Quelle est la place de l’équation de réaction dans les théories des niveaux de savoir en chimie ?
Dehon, J. & Snauwaert, P., 2015, Les modèles : des incontournables pour enseigner les sciences !. Bruxelles: De BoeckResearch output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
2014
Organolithium Compounds Bearing a Phenyl-, a Vinyl-, and/or a Seleno Group on their Carbanionic Centers: Synthesis by Se/Li Exchange and Unusual Synthetic Applications
Krief, A. & Kremer, A., 2014, Comprehensive Organic Synthesis II (Second Edition). Knochel, P. (ed.). Amsterdam: Pergamon, Elsevier Science Ltd, Vol. 3. p. 56-156 101 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Bearings (structural)
Ion exchange
Carbon
Carbonyl compounds
Epoxy Compounds
2013
Silsesquioxanes and Their Use as Precursors for Catalysts and as Model Compounds
Pescarmona, P. P., Aprile, C. & Swaminathan, S., Jul 2013, New and Future Developments in Catalysis: Hybrid Materials, Composites, and Organocatalysts. Suib, S. (ed.). Elsevier, p. 385-422 38 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Materials science
Silicon Dioxide
Catalysis
Silica
Catalysts
2012
Concluding remarks using piracetam as a learning model
Wouters, J., Tilborg, A. & Quéré, L., 2012, Pharmaceutical Salts and Co-crystals. Cambridge: Royal Society of Chemistry (RSC), Vol. 16. p. 330 - 337 8 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
2011
Synthesis and Characterization of Supported Chiral Catalysts
Aprile, C., Garcia, H. & Pescarmona, P. P., 7 Jul 2011, Catalytic Methods in Asymmetric Synthesis: Advanced Materials, Techniques, and Applications. John Wiley and Sons, p. 177-208 32 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
2010
Design of hierarchical functional porous mixed oxides from single precursors
Lemaire, A. & Su, B-L., 1 Jan 2010, Studies in Surface Science and Catalysis. Vol. 175. p. 185-192 8 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Aluminum
Oxides
Macros
Silicates
Chelating Agents
Determination of Protein Coarse-Grain Charges from Smoothed Electron Density Distribution Functions and Molecular Electrostatic Potentials
Leherte, L. & Vercauteren, D., 2010, Handbook of Computational Chemistry Research. Collett, C. T. & Robson, C. D. (eds.). Hauppauge (NY): Nova Science Publishers, Inc., p. 153-191 39 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Laser printing of organic insulator and semiconductor based thin films for transistor applications
Nénon, S., Diallo, A. K., Videlot-Ackermann, C., Fages, F., Rapp, L., Alloncle, A. P. & Delaporte, P., 1 Jan 2010, Materials Research Society Symposium Proceedings. Vol. 1270. p. 217-222 6 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
printing
transistors
insulators
thin films
lasers
Preparation of CMI-1 supported HPMoV O for the selective oxidation of propylene
Benadji, S., Eloy, P., Léonard, A., Su, B-L., Rabia, C. & Gaigneaux, E. M., 1 Jan 2010, Studies in Surface Science and Catalysis. Vol. 175. p. 665-669 5 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Mesoporous materials
Impregnation
Catalyst activity
Acrolein
Oxidation
Pulsed-laser printing process for organic thin film transistors fabrication
Rapp, L., Alloncle, A. P., Delaporte, P., Diallo, A. K., Nénon, S., Videlot-Ackermann, C. & Fages, F., 1 Jan 2010, AIP Conference Proceedings. Vol. 1278. p. 824-831 8 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
printing
pulsed lasers
transistors
fabrication
thin films
Synthesis of selenium and tellurium ylides and carbanions: Application to organic synthesis
Krief, A., 16 Jan 2010, The Chemistry of Organic Selenium and Tellurium Compounds. John Wiley and Sons Inc., Vol. 2. p. 675-764 90 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Titanium oxide nanotubes as supports of Au or Pd nano-sized catalysts for total oxidation of VOCs
Tidahy, H. L., Barakat, T., Cousin, R., Gennequin, C., Idakiev, V., Tabakova, T., Yuan, Z-Y., Su, B-L. & Siffert, S., 1 Jan 2010, Studies in Surface Science and Catalysis. Vol. 175. p. 743-746 4 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Volatile organic compounds
Catalyst supports
Nanotubes
Oxidation
Catalysts
X polarizabilities and hyperpolarizabilities
Champagne, B., 2010, Chemical Modelling: Applications and Theory Volume 7. Royal Society of Chemistry (RSC), Vol. 7. p. 43-88 46 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
2009
Asymmetric Synthesis of Three- and Four-Membered Ring Heterocycles with More Than One Heteroatom
Lanners, S. & Hanquet, G., 2009, Asymmetric Synthesis of Nitrogen Heterocycles. Royer, J. (ed.). p. 189-222 34 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Comparative time resolved shadowgraphic imaging studies of nanosecond and picosecond laser transfer of organic materials
Rapp, L., Cibert, C., Alloncle, A. P., Delaporte, P., Nenon, S., Videlot-Ackermannb, C. & Fagesb, F., 1 Jan 2009, Proceedings of SPIE - The International Society for Optical Engineering. Vol. 7131.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
organic materials
ejection
lasers
picosecond pulses
directivity
Polarizabilities and hyperpolarizabilities
Champagne, B., 2009, Chemical Modelling: Applications and Theory Volume 6. Springborg, M. (ed.). Royal Society of Chemistry (RSC), Vol. 6. p. 17-62 46 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
2008
Effects of the treatment and the mesoporosity of mesostructured TiO impregnated with noble metal for VOCs oxidation
Hosseini, M., Tidahy, H. L., Siffert, S., Cousin, R., Aboukaïs, A. & Su, B. L., 1 Jan 2008, Studies in Surface Science and Catalysis. Vol. 174. p. 1323-1326 4 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Volatile Organic Compounds
Precious metals
Oxidation
Catalysts
Catalytic oxidation
Interplay of Protein Sequence and Structure: A Concept with Broad Implications in Biology and Molecular Design
Meurice, N., Loftus, J., Lipinski, C., Vercauteren, D., Mousses, S. & Maggiora, G., 2008, Abstracts of Papers of the American Chemical Society . Vol. 236. p. CINF-26Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Mesoporous TiO-YO-ZrO oxides with crystalline framework obtained by surfactant template synthesis
Pârvulescu, V., Şomǎcescu, S., Osiceanu, P., Tanasescu, S. & Su, B-L., 1 Jan 2008, Studies in Surface Science and Catalysis. Vol. 174. p. 309-312 4 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Surface-Active Agents
Oxides
Crystalline materials
Nonionic surfactants
Chemical analysis
Organic Chemistry in Microreactors: Heterogeneous reactions
Baxendale, I., Hayward, J., Lanners, S., Ley, S. & Smith, C., 2008, Microreactors in Organic Synthesis and Catalysis. Wirth, T. (ed.). p. 84-121 38 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Paramétrisation d'équations d'état par la mécanique quantique
Wathelet, V., Michaux, C., Fontaine, M. C., André, J-M., Jacquemin, D. & Perpète, E., 2008, Techniques de l'ingénieur: AF 6052. Paris: Techniques de l'ingénieurResearch output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Protein-Protein Docking Using Three-Dimensional Reduced Representations and Based on a Genetic Algorithm
Becue, A., Meurice, N., Leherte, L. & Vercauteren, D., 2008, Models, Mysteries, and Magic of Molecules. Boeyens, J. C. A. & Ogilvie, J. F. (eds.). Guildford: Springer, p. 301-323 23 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
2007
Crystal structures of class C β-lactamases: mechanistic implications and perspectives in drug design
Bauvois, C. & Wouters, J., 2007, Enzyme-mediated resistance to antibiotics : mechanisms, dissemination, and prospects for inhibition. Robert, E., Bonomo, A. & Tolmasky, M. (eds.). Washington: ASM Press, p. 145-161 17 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
First-order ZPVA correction to first hyperpolarizabilities of mono-substituted benzene molecules
Quinet, O., Champagne, B. & Kirtman, B., 2007, Atoms, molecules and clusters in electric fields: theoretical approaches to the calculation of electric polarizability. Maroulis, G. (ed.). London: Imperial college press, Vol. 1. p. 33-45 13 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
25
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Fourier representation methods for Møller-Plesset perturbation theory in one-dimensionally periodic systems
Fripiat, J., Delhalle, J. & Harris, F., 2007, Computation in modern science and engineering: proceedings of the international conference on computational methods in science and engineering. edited, T. E. & Simos, G. (eds.). Melville: American institute of physics, Vol. V.2, partA. p. 179-182 4 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Open Access
File
Quantum chemistry and non-equilibrium thermodynamics: does chaos play a role in quantum chemical calculations ?
André, J-M., Roeland, M-C., Fripiat, J. & Lambert, C., 2007, Computation in modern science and engineering: proceedings of the international conference on computational methods in science and engineering. edited, T. E. & Simos, G. (eds.). Melville: American institute of physics, Vol. V.2, partA. p. 147-150 4 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Topological Analysis of Proteins as Derived from Medium and High Resolution Electron Density: Applications to Electrostatic Properties
Leherte, L., Guillot, B., Vercauteren, D., Pichon-Pesme, V., Jelsch, C., Lagoutte, A. & Lecomte, C., 2007, The Quantum Theory of Atoms in Molecules - From Solid State to DNA and Drug Design. Matta, C. F. & Boyd, R. J. (eds.). Weinheim, Germany: Wiley-VCH, p. 285-316 32 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
2006
Benefits and limits of in Silico predictions
Wouters, J., 2006, Virtual ADMET assessment in target selection and maturation. Testa, B. & Turski, L. (eds.). Amsterdam: IOS Press, Vol. 6. p. 15-28 14 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Nonlinear optical properties of chiral liquids: electric-dipolar pseudoscalars in nonlinear optics
Fischer, P. & Champagne, B., 2006, Non-linear optical properties of matter: from molecules to condensed phases. Manthos, G. & Papadopoulos, E. A. (eds.). Dordrecht: Springer, Vol. 1. p. 359-381 23 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
2005
Ab initio polymer quantum theory
Champagne, B., 2005, Molecular simulation methods for predicting polymer properties. Galiatsatos, V. (ed.). New York: Wiley, p. 1-46 46 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Computational quantum chemistry on polymer chains: aspects of the last half century
André, J-M., 2005, Theory and applications of computational chemistry: the first forty years. Clifford, E., Gernot, D., Kwang, F., Kim, S. & Gustavo, E. (eds.). Amsterdam: Elsevier, p. 1011-1045 35 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Exploration of Structure-Derived Protein Sequence Alignments
Meurice, N., Vercauteren, D. & Maggiora, G., 2005, Abstracts of Papers of the American Chemical Society. Vol. 229. p. COMP-313Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Interpretation Techniques for Promolecular Electron Density Distribution Functions
Leherte, L. & Vercauteren, D., 2005, Abstracts of Papers of the American Chemical Society . Vol. 230. p. COMP-273Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Scaling the Acidic Properties of Aluminosilicate and Aluminophosphate Molecular Sieves - A PDFT StuDy
Elanany, M. & Vercauteren, D., 2005, Abstracts of Papers of the American Chemical Society . Vol. 229. p. COMP-290Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
2004
Chaos and chemistry: simple models to understand chaos in chemistry
André, J-M., 2004, Computational materials science. Leszczynski, J. (ed.). Amsterdam: Elsevier, Vol. 15. p. 1-29 29 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Dynamics of Sorbed Molecules in Zeolites
Auerbach, S., Jousse, F. & Vercauteren, D., 2004, Computer Modelling of Microporous Materials. Catlow, C. R. A. & van Santen, R. A. (eds.). p. 49-108 60 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
In silico chemistry: past, present and future
André, J-M., 2004, Fundamental world of quantum chemistry. Eds, E. J. & Brändas, E. S. (eds.). Dordrecht: Kluwer, Vol. 3. p. 3-21 19 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Modeling of human monoamine oxidase A : from low resolution threading models to accurate comparative models based on crystal structures
Leonard, N., Lambert, C., Depiereux, E. & Wouters, J., 2004, Monoamine oxidases: molecular, pharmacological and neurotoxicological aspects: a tribute to professor Merton Sandler. Nicotra, A., Parvez, S. H., Glover, V., Sler, M., Parvez, S. & Minami, M. (eds.). Amsterdam: Elsevier, p. 47-61 15 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Similarities between Atomic Properties in Dense and Open Aluminophosphate Sieves
Larin, A., Porcher, F., Aubert, E., Souhassou, M. & Vercauteren, D., 2004, 14th International Zeolite Conference. van Steen, E. W. J., Callanan, M. & Claeys, C. T. (eds.). p. 479-480 2 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Spatial Motifs in Design
Glasgow, J., Epstein, S., Meurice, N., Becue, A. & Vercauteren, D., 2004, Visual and Spatial Reasoning in Design (VR'04): Proceedings of the Third International Conference. Gero, J., Tversky, B. & Knight, T. (eds.). p. 183-196 14 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Synthesis, properties and possible applications of helical carbon nanotubes
Szabó, A., Fonseca, A., Colomer, J-F., Van Haesendonck, C., Biró, L. P. & B.Nagy, J., 2004, Electronic Properties of Novel Materials -- Molecular Nanostructures (American Institute of Physics, New York, 2004). Kuzmany, H., Fink, J., Mehring, M. & Roth, S. (eds.). Vol. 723. p. 40-43 4 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
2003
Elaboration de monocouche et bicouches à base de trimethoxy-mercaptosilane sur le zinc
Sinapi, F., Mekhalif, Z. & Delhalle, J., 2003, Proceeding avec comité de lecture, International Surface Treatments Conference for Automotive Industry. p. 157-164 8 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Electronic and nonlinear optical properties of 2-methyl-4-nitroaniline clusters
Guillaume, M., Champagne, B., Castet, F. & Ducasse, L., 2003, Computational chemistry: reviews of current trends. Vol. 8. p. 81-130 50 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
Etude par microsonde de Kelvin de l'effet d'inhibition par les traitements à base de chromatation
Mekhalif, Z., Forget, L. & Delhalle, J., 2003, Proceeding avec comité de lecture, International Surface Treatments Conference for Automotive Industry. p. 259-267 9 p.Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter
2002
Multiresolution Analysis of Topological Representations of Structural and Physico-Chemical Properties of Pharmacological Molecules
Biname, J., Leherte, L. & Vercauteren, D., 2002, Abstracts of Papers of the American Chemical Society. Vol. 223. p. CINF-005Research output: Contribution in Book/Catalog/Report/Conference proceeding › Chapter