Research Output 1966 2019

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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 proceedingChapter

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 proceedingChapter

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-VCH

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 Boeck

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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-26

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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 proceedingChapter

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 proceedingChapter

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'ingénieur

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

24 Downloads (Pure)

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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-313

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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-273

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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-290

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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 proceedingChapter

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-005

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter