Research Output 1966 2019

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2019

Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579

Vercauteren, D., Leherte, L., Laurent, A. & Jacquemin, D., Apr 2019, Abstracts of the 2557th Annual Meeting and Exposition of the American Chemical Society.

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Open Access
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2018
3 Downloads (Pure)

Influence of Protein-Solvent Interactions on the Molecular Dynamics of Reduced Point Charge Models of Proteins - COMP5

Leherte, L. & Vercauteren, D., 2018, Abstracts of the 255th Annual Meeting and Exposition of the American Chemical Society. ACS

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Open Access
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Molecular dynamics
Water
Proteins
Atoms
Amino Acids
4 Downloads (Pure)

Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modelling Approaches - COMP403

Vercauteren, D., Fossepre, M., Leherte, L. & Laaksonen, A., 2018, Abstracts of the 255th Annual Meeting and Exposition of the American Chemical Society. ACS

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Open Access
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Opioid Receptors
Atoms
Formability
G-Protein-Coupled Receptors
Computational methods
4 Downloads (Pure)

Lanthanum hydroxide nanoparticles: multi-wall carbon nanotubes nanocomposite

Bhakta, A. K., Mascarenhas, R. J., Martis, P., Delhalle, J. & Mekhalif, Z., 3 Sep 2018, Proceedings of the 1st World Conference on Advanced Materials for Defense. FANGUEIRO, RAUL. (ed.). Portugal: TECMINHO - ASSOCIAÇÃO UNIVERSIDADE-EMPRESA PARA O DESENVOLVIMENTO

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Open Access
File
Carbon Nanotubes
Nanocomposites
Nanoparticles
Irradiation
Infrared radiation
20 Downloads (Pure)

Synthesis and Characterisation of Fe-MW Carbon Nanotubes – Nanocrystalline NaY Zeolite

Belkhiri, S., Bhakta, A. K., Khimeche, K., Mekhalif, Z. & Delhalle, J., 12 Apr 2018, Synthesis and Characterisation of Fe-MW Carbon Nanotubes – Nanocrystalline NaY Zeolite. Budapest, Hungary: World Congress on Recent Advances in Nanotechnology (RAN'18), 10.11159/icnnfc18.142

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Open Access
File
Zeolites
Carbon Nanotubes
Iron
Crystals
Nanoparticles
2017
5 Downloads (Pure)

Efficacy of a Novel Contact Pathway Inhibitor, Ir-CPI, on in vitro Clotting Induced by PCI Catheter Segment

Douxfils, J., Gheldof, D., Derochette, S., Tassignon, J., Meinguet, C., Guyaux, M., Dogne, J-M. & Godfroid, E., 2017, Research and practice in thrombosis and haemostasis: Abstracts of the XXVI Congress of the International Society on Thrombosis and Haemostasis, July 8–13, 2017. Vol. 1. p. 1044-1045 2 p.

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Open Access
File
2016

Les systèmes sémiotiques en chimie: établissement d'une taxonomie et analyse langagière d'un programme de sciences et de manuels scolaires (grades 7 et 8)

Dehon, J. & Snauwaert, P., 2016, Actes des 9èmes rencontres scientifiques de l'Ardist . p. 79-84 5 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

L’expérience d’une collaboration fructueuse et pérenne entre la Belgique et la Tunisie dans le district minier de Nefza-Sejnane

Yans, J., Ben Abdallah, R., Decree, S., Chargui, H., Dekoninck, A., Moussi, B., Dupuis, C., Chaftar, H-R., Vandeneede, V., Hajjaji, W., Pilate, P., HATIRA, N., Baele, J. M., Wouters, J. & Jamoussi, F., 7 Apr 2016, Ressources and Innovative Geology 2016 - Abstract book.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

2015

Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities

Nakano, M., Minami, T., Fukui, H., Yoneda, K., Shigeta, Y., Kishi, R., Champagne, B. & Botek, E., 1 Jan 2015, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. Simos, T. E., Simos, T. E., Maroulis, G., Simos, T. E. & Simos, T. E. (eds.). American institute of physics, p. 30-34 5 p. 4906627. (AIP Conference Proceedings; vol. 1642).

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

density functional theory
projection
functionals
occupation
broken symmetry

Assessment of density functional theory approaches to evaluate the first hyperpolarizabilities: The case of molecular switches

Plaquet, A., Champagne, B., Ducasse, L., Bogdan, E. & Castet, F., 2015, AIP Conference Proceedings. American institute of physics, Vol. 1642. p. 481-487 7 p. 4906725

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

functionals
switches
density functional theory
approximation

Relationship between second hyperpolarizability and diradical character in open-shell singlet metal-metal multiply bonded systems

Fukui, H., Botek, E., Champagne, B., Shigeta, Y. & Nakano, M., 1 Jan 2015, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. Simos, T. E., Simos, T. E., Maroulis, G., Simos, T. E. & Simos, T. E. (eds.). American institute of physics, p. 245-248 4 p. 4906663. (AIP Conference Proceedings; vol. 1642).

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

metal shells
orbitals
metals
molecular orbitals
optical properties

Solvent effects on the nonlinear optical responses of anil derivatives

Plaquet, A., Bogdan, E., Antonov, L., Rodriguez, V., Ducasse, L., Champagne, B. & Castet, F., 1 Jan 2015, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. Simos, T. E., Simos, T. E., Maroulis, G., Simos, T. E. & Simos, T. E. (eds.). American institute of physics, p. 488-496 9 p. 4906726. (AIP Conference Proceedings; vol. 1642).

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Rayleigh scattering
imines
amines
solutes
continuums

Static electric field effect on third-order nonlinear optical (NLO) properties of singlet diradical molecules: Toward the realization of an electric field induced open-shell NLO switch

Nakano, M., Minami, T., Fukui, H., Yoneda, K., Shigeta, Y., Champagne, B., Botek, E., Ohta, K., Kamada, K. & Kubo, T., 1 Jan 2015, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010. Simos, T. E., Simos, T. E., Maroulis, G., Simos, T. E. & Simos, T. E. (eds.). American institute of physics, p. 477-480 4 p. 4906724. (AIP Conference Proceedings; vol. 1642).

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

switches
optical properties
electric fields
configuration interaction
molecules

Theoretical modeling of the linear and nonlinear optical properties of organic crystals within the rigorous local field theory (RLFT)

Seidler, T., Stadnicka, K. & Champagne, B., 30 Mar 2015, 4th International Congress in Advances in Applied Physics and Materials Science, APMAS 2014. American institute of physics, Vol. 1653. 020096

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Open Access
optical properties
crystals
molecular properties
chromophores
tensors
2014

Hoplia coerulea, a porous natural photonic structure as template of optical vapour sensor

Mouchet, S., Su, B. L., Tabarrant, T., Lucas, S. & Deparis, O., 2 May 2014, SPIE Proceedings. Vol. 9127. 9 p. 91270U

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

templates
photonics
vapors
color
sensors

Représenter une équation de réaction au niveau moléculaire : un exercice trop complexe?

Dehon, J. & Snauwaert, P., 2014, SKHOLÊ: Cahiers de la Recherche et du Développement. Marseille: ESPE Université d'Aix-Marseille, Vol. 18 (1). p. 153-162 10 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Thiosemicarbazide Derivatives as Novel Indolamine-2,3-dioxygenase (IDO) Inhibitors

Serra, S., Moineaux, L., Vancraeynest, C., Masereel, B., Pochet, L., Wouters, J. & Frédérick, R., 2014, Chemmedchem EFMC-ISMC 2014 Book of Abstracts. p. 280

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

2012
1 Downloads (Pure)

Experimental and theoretical investigations of reference molecules for nonlinear optics: The example of acetonitrile

Bogdan, E., Rodriguez, V., Castet, F., Ducasse, L., Plaquet, A. & Champagne, B., 1 Jan 2012, AIP Conference Proceedings. Vol. 1504. p. 555-558 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

nonlinear optics
Rayleigh scattering
acetonitrile
molecules
continuums

Implementation of a vector potential method in an ab initio Hartree-Fock code

Tevekeliyska, V., Springborg, M., Champagne, B. & Kirtman, B., 1 Jan 2012, AIP Conference Proceedings. Vol. 1504. p. 627-630 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

polarization
numerical differentiation
electric fields
polymers
smoothing
5 Downloads (Pure)

L'Oeuvre of Bernie Kirtman

Champagne, B., Gu, F. L., Luis, J. M. & Springborg, M., 1 Dec 2012, AIP Conference Proceedings. Vol. 1504. p. 522-543 22 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

quantum chemistry
electromagnetic fields
electronics

Quantum chemistry, band structures and polymers

André, J. M., 1 Jan 2012, Theory and Applications in Computational Chemistry: The First Decade of the Second Millennium, International Congress TACC-2012. American institute of physics, Vol. 1456. p. 109-113 5 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

incentives
photovoltaic cells
quantum chemistry
light emitting diodes
polymers
4 Downloads (Pure)

Simulating and interpreting vibrational spectra of molecules: The resonant Raman spectra of rhodamine 6G

Champagne, B. & Guthmuller, J., 1 Jan 2012, AIP Conference Proceedings. Vol. 1504. p. 928-931 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Quantum chemistry
Vibrational spectra
Raman scattering
Molecules
rhodamine 6G
5 Downloads (Pure)

Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations

Shimizu, A., Hirao, Y., Kubo, T., Nakano, M., Botek, E. & Champagne, B., 1 Jan 2012, AIP Conference Proceedings. Vol. 1504. p. 399-405 7 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Ground state
Stabilization
2011

Application of the Inverse Monte-Carlo Coarse-Graining Method to DNA Systems

Naome, A., Fossepre, M., Laaksonen, A. & Vercauteren, D. P., 2011, Abstracts of Papers of the American Chemical Society. Vol. 241. p. COMP-284

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Bioconversion of CO2 by photochemical materials

Rooke, J., Meunier, C. & Su, B. L., 2011, International Scientific Forum on CO2: Book of abstracts.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

coauthor on lecture: Reversal of tumoral immune resistance by inhibition of tryptophan 2,3-dioxygenase (TDO): discovery of an orally active TDO inhibitor.

Dolusic, E., Larrieu, P., Moineaux, L., Stroobant, V., Pilotte, L., Colau, D., Van den Eynde, B., Masereel, B., Wouters, J. & Frédérick, R., 2011, Book of Abstracts, Emerging Targets and Treatments: Opportunities and Challenges for Drug Design, Ghent, 25 November 2011: Annual One-Day Meeting on Medicinal Chemistry of SRC & KVCV (MedChem 2011). Vol. OC01. p. OC01

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Tryptophan Oxygenase
Belgium
Tryptophan
Neoplasms
Ruta

Design of functional bio-hybrid materials for environmental purposes via the encapsulation of plant cells

Meunier, C., Van Cutsem, P. & Su, B. L., 2011, Second international conference on multifunctional, hybrid and nanomaterials: Book of Abstracts.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Design of leaf-like materials capable of energy conversion and CO2 assimilation

Meunier, C., Van Cutsem, P., Kwon, Y. -U. & Su, B. L., 2011, 1st International conference on clean energy : Book of Abstracts.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

47 Downloads (Pure)

Indoleamine 2,3-Dioxygenase Inhibitory Activity of Derivatives of Marine Alkaloid Tsitsikammamine A

Dolusic, E., Larrieu, P., Colette, D., Blanc, S., Rives, A., Fraser, G., Wouters, J., Kiss, R., Van den Eynde, B., Masereel, B., Delfourne, E. & Frédérick, R., 2011, Oral Communication, 25èmes Journées Franco-belges de Pharmacochimie, 19-20/05/11, Liège: De la conception à la réalisation en pharmacochimie. Vol. OC10. p. 22-22 1 p.

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Open Access
File

Laser printing of n- and p-type semiconductors for complex organic thin film transistors

Rapp, L., Ailuno, J., Alloncle, A. P., Nénon, S., Videlot-Ackermann, C., Fages, F. & Delaporte, P., 1 Mar 2011, UVX 2010 - 10e Colloque sur les Sources Cohérentes et Incohérentes UV, VUV et X ; Applications et Développements Récents. Les Ulis, France: EDP Sciences, Vol. 2010. p. 221-225 5 p.

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44 Downloads (Pure)

Vers une nouvelle approche de l'apprentissage de l'équation de réaction

Dehon, J. & Snauwaert, P., 2011, Journées d'étude S-TEAM . iufm.ujf-Grenoble

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

File
2010

Bioconversion of CO2 by photochemical materials

Meunier, C. F., Van Cutsem, P., Kwon, Y-U. & Su, B-L., 2010, ACS National Meeting Book of Abstracts.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Bioconversion
Photosynthesis
Hybrid materials
Carbon Monoxide
Bioreactors

Laser Printing of P-type and N-type Organic Thin Film Transistors

Rapp, L., Alloncle, A. P., Delaporte, P., Diallo, A. K., Nénon, S., Videlot-ackerman, C. & Fages, F., 2010, Proceedings of LOPE-C. OE-A. (ed.). OE-A, Vol. 3. p. 161-164 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Leaf-like materials capable of energy conversion and CO2 assimilation

Meunier, C., Leonard, A., Rooke, J. & Su, B. L., 2010, ACS National Meeting Book of Abstracts.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Leaf-like materials capable of energy conversion and CO2 assimilation

Meunier, C., Van Cutsem, P. & Su, B. L., 2010, International scientific forum on CO2: Book of Abstracts.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Raman optical activity study of the signatures associated to (TG) and (GG) conformations of isotactic polypropylene chains using mode localization method

Liégeois, V., Jacob, C. R., Champagne, B. & Reiher, M., 1 Jan 2010, AIP Conference Proceedings. American institute of physics, Vol. 1267. p. 100-101 2 p. (AIP Conference Proceedings; vol. 1267).

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Targeting photobioreactors: immobilization of plant cells within microstructured porous silica

Meunier, C., Van Cutsem, P. & Su, B. L., 2010, The 10th international symposium on the scientific bases for the preparation of heterogeneous catalysis.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

The effect of charge transfer on the NLO response of some porphyrin-[60]fullerene dyads

Filidou, V., Chatzikyriakos, G., Iliopoulos, K., Couris, S. & Bonifazi, D., 2010, AIP Conference Proceedings. Vol. 1288. p. 188-191 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

porphyrins
fullerenes
charge transfer
optical properties
Q switched lasers

Theoretical Modeling of Carbonate Formation in Dehydrated Alkaline Earth Zeolites

Larin, A., Rybakov, A., Zhidomirov, G. & Vercauteren, D. P., 2010, Abstracts of Papers of the American Chemical Society. Vol. 239. p. FUEL-87

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

2009

Analytical Time-Dependent Hartree-Fock Scheme to Evaluate the Vibrational (Hyper)Polarizabilities

Liégeois, V. & Champagne, B., 2009, Computational methods in science and engineering: Advances in computational science. Maroulis, G. & Theodore, E. (eds.). American institute of physics, Vol. 1148. p. 693-696 4 p. (AIP Conference Proceedings; vol. 1148).

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Fullerenes covalently anchored on Si(100): An experimental study

Cattaruzza, F., Llanes-Pallas, A., Marrani, A. G., Dalchiele, E. A., Decker, F., Zanoni, R., Prato, M. & Bonifazi, D., 2009, AIP Conference Proceedings. Vol. 1148 2. p. 725-728 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

fullerenes
fragments
atomic force microscopy
chemistry
oxidation

Methods for simulating and interpreting vibrational spectra of molecules

Champagne, B., Guthmuller, J., Liegeois, V. & Quinet, O., 1 Jan 2009, COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Advances in Computational Science. American institute of physics, Vol. 1108. p. 30-42 13 p. (AIP Conference Proceedings; vol. 1108).

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Vibrational spectra
Raman scattering
Quantum chemistry
Molecules
Raman spectroscopy

Nonlinear optical properties of photoswitchable fluorescent proteins

Asselberghs, I., Flors, C., De Meulenaere, E., Champagne, B., Vanderleyden, J. & Clays, K., 26 Oct 2009, Proceedings of SPIE - The International Society for Optical Engineering. Vol. 7403. 74030P

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Green Fluorescent Proteins
Optical Properties
Optical properties
proteins
Proteins
2008

Application of the boron neutron capture therapy to the carbonic anhydrase IX

Deglim, J., Thiry, A., Wouters, J. & Masereel, B., 2008, Abstract book - XIII International Conference on Boron Chemistry.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Fragment-Based Prediction of Inhibitors of Cytochromes P450 1A2 and 2D6

Burton, J., Danloy, E., Meurice, N., Maggiora, G. & Vercauteren, D. P., 2008, Abstracts of Papers of the American Chemical Society. Vol. 236. p. CINF-65

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

139 Downloads (Pure)

La communication pédagogique dans les exposés de chimie à l'université: Impact sur l'apprentissage des étudiants

Houart, M., Warzée, N., Wouters, J., Reniers, F. & Romainville, M., 2008, (Unpublished) Actes du 25e congrès de l'Association Internationale de Pédagogie Universitaire (AIPU) Montpellier, France (19-22 mai 2008).

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

File

Multi-scale approach to the design of ferroelectric liquid crystals for NLO applications

Soldera, A., Perreault, F. & Champagne, B., 1 Jan 2008, AIP Conference Proceedings. Vol. 1046. p. 52-55 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

liquid crystals
symmetry
molecules

Risk assessment of nanoparticles on human health using in vitro models : a preliminary study

Piret, J-P., Vankoningsloo, S., Vigneron, R., Rolin, S., Saout, C., Masereel, B., Delhalle, J., Lucas, S. & Toussaint, O., 2008, 4th international congress of nanotechnology & clean tech 2007. 4th international congress of nanotechnology & clean tech 2007

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

Spin state dependence of second hyperpolarizabilities of zethrenes

Nakano, M., Kishi, R., Takebe, A., Nate, M., Takahashi, H., Kubo, T., Kamada, K., Ohta, K., Champagne, B. & Botek, E., 1 Jan 2008, AIP Conference Proceedings. Vol. 1046. p. 15-18 4 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

atomic energy levels
density functional theory
rings
molecules
2007

Application of the boron neutron capture therapy to the carbonic anhydrases

Deglim, J., Thiry, A., Wouters, J. & Masereel, B., 2007, Abstract Book-13th Belgian Forum of Pharmaceutical Sciences.

Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution