Chemistry Department &ndash; Research Output

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-VCH

Research 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 Boeck

Research 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-26

Research 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'ingénieur

Research 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 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 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-313

Research 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-273

Research 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-290

Research 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

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 proceeding › Chapter