Research Output 1966 2020

2018

Influence of the surrounding environment in re-naturalized β-barrel membrane proteins.

Lopes Rodrigues, M., Triguero, J., Torras, J., Perpète, E., Michaux, C., Zanuy, D. & Aleman, C., 2018, In : Biophysical chemistry. 234, p. 6-15

Research output: Contribution to journalArticle

Intramolecular [3 + 2] Cycloaddition Reactions of Unsaturated Nitrile Oxides. A Study from the Perspective of Bond Evolution Theory (BET)

Adjieufack, A. I., Liégeois, V., Mbouombouo Ndassa, I., Ketcha Mbadcam, J. & Champagne, B., 20 Sep 2018, In : Journal of physical chemistry A. 122, 37, p. 7472-7481 10 p.

Research output: Contribution to journalArticle

Nitriles
Cycloaddition
nitriles
cycloaddition
Discrete Fourier transforms
5 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

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

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

Investigation of cyclic ligands inhibiting CD2-CD58 interactions using molecular dynamics and molecular docking approaches

Leherte, L., Petit, A., Jacquemin, D., Vercauteren, D. & Laurent, A., 23 Nov 2018.

Research output: Contribution to conferencePoster

File
Molecular dynamics
Ligands
Proteins
Hydrogen bonds
Collagen
26 Downloads (Pure)

Investigation of the Electronic Excited-State Equilibrium Geometries of Three Molecules Undergoing ESIPT: A RI-CC2 and TDDFT Study

Louant, O., Champagne, B. & Liégeois, V., 1 Feb 2018, In : Journal of physical chemistry A. 122, 4, p. 972-984 13 p., DOI: 10.1021/acs.jpca.7b10881.

Research output: Contribution to journalArticle

Open Access
File
Excited states
Molecules
Geometry
Excitation energy
geometry
41 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

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

Open Access
File
Carbon Nanotubes
Nanocomposites
Nanoparticles
Irradiation
Infrared radiation

L’analogie entre la langue française et la chimie: analyse linguistique et didactique

Translated title of the contribution: The analogy between chemistry and french language: a linguistic and didactical analysisDehon, J. & Snauwaert, P., 2018, In : Education et didactique . 12, 2, p. 9-27 19 p.

Research output: Contribution to journalArticle

French language
chemistry
linguistics
divergence
textbook
Silicates
methylation
Aerosols
nuclear magnetic resonance
Methylation

METHOD FOR FUNCTIONALISING NANOPARTICLES

Bonifazi, D., Corvaglia, V., Marega, R. & Lucas, S., 27 Jun 2018, IPC No. B82Y 5/ 00 A N, Patent No. EP3338806, Priority date 21 Dec 2016, Priority No. EP20160205708

Research output: Patent

Patents and inventions
Nanoparticles
Molecules
Antibodies
Proteins

METHOD FOR FUNCTIONALIZING NANOPARTICLES

Bonifazi, D., Corvaglia, V., Marega, R. & Lucas, S., 28 Jun 2018, IPC No. B82Y 5/ 00 A N, Patent No. WO2018114447, Priority date 21 Dec 2016, Priority No. EP20160205708

Research output: Patent

Patents and inventions
Nanoparticles
Molecules
Antibodies
Proteins
12 Downloads (Pure)

Multi-wall Carbon Nanotubes Decorated with Barium Oxide Nanoparticles

Bhakta, A. K., Mascarenhas, R. J., Martis, P., Delhalle, J. & Mekhalif, Z., 16 Feb 2018, In : Synthesis and Catalysis: Open Access. 3, 1, p. 1-4 4 p., DOI: 10.4172/2574-0431.100019.

Research output: Contribution to journalArticle

Open Access
File
Carbon Nanotubes
Purification
Nanoparticles
Barium
Acetates
63 Downloads (Pure)

Multi-wall Carbon Nanotubes Decorated with Bismuth Oxide Nanocrystals Using Infrared Irradiation and Diazonium Chemistry

Bhakta, A. K., Detriche, S., Kumari, S., Hussain, S., Martis, P., Mascarenhas, R. J., Delhalle, J. & Mekhalif, Z., 6 Feb 2018, In : Journal of Inorganic and Organometallic Polymers and Materials. 28, 4, p. 1402-1413 12 p., 10.1007/s10904-018-0800-4.

Research output: Contribution to journalArticle

Open Access
File
Carbon Nanotubes
Bismuth
Nanocrystals
Purification
Carbon nanotubes
Self assembled monolayers
switches
chromophores
disorders
density functional theory

Nonlinear optical responses of self-Assembled monolayers functionalized with indolino-oxazolidine photoswitches

Tonnelé, C., Pielak, K., Deviers, J., Muccioli, L., Champagne, B. & Castet, F., 1 Jan 2018, In : Physical Chemistry Chemical Physics. 20, 33, p. 21590-21597 8 p.

Research output: Contribution to journalArticle

Self assembled monolayers
switches
thiophenes
chromophores
Thiophenes

ONIOM Investigation of the Second-Order Nonlinear Optical Responses of Fluorescent Proteins

De Wergifosse, M., Botek, E., De Meulenaere, E., Clays, K. & Champagne, B., 17 May 2018, In : Journal of physical chemistry A. 122, 19, p. 4993-5005 13 p.

Research output: Contribution to journalArticle

proteins
Proteins
Chromophores
chromophores
Electron correlations

Opening Pandora’s Box: Chirality, Polymorphism, and Stoichiometric Diversity in Flurbiprofen/Proline Cocrystals

Tumanova, N., Tumanov, N., Robeyns, K., Fischer, F., Fusaro, L., Morelle, F., Ban, V., Hautier, G., Filinchuk, Y., Wouters, J., Leyssens, T. & Emmerling, F., 4 Jan 2018, In : Crystal Growth & Design. 18, 2, p. 954-961 8 p.

Research output: Contribution to journalArticle

Flurbiprofen
Chirality
polymorphism
Ball milling
grinding
29 Downloads (Pure)

Opening Up New Research Lines in Lewis Acid/Base Catalysis

Berionni, G., Hu, L., Ben Saida, A., Chardon, A., Gama, M., OSI, A., Mahaut, D. & ANTOGNINI SILVA, X., 1 Oct 2018, Chimie nouvelle, 128, p. 13-16 4 p.

Research output: Contribution to specialist publicationArticle

Open Access
File
Surface-Active Agents
Peptides
peptides
Molecular dynamics
Surface active agents
Oxides
Metals
Nanoparticles
Plasmas
Plasma polymerization

Playing with Isomerism: Cocrystallization of Isomeric N-Salicylideneaminopyridines with Perfluorinated Compounds as Halogen Bond Donors and Its Impact on Photochromism

Carletta, A., Zbačnik, M., Van Gysel, M., Vitković, M., Tumanov, N., Stilinović, V., Wouters, J. & Cinčić, D., 7 Nov 2018, In : Crystal Growth and Design. 18, 11, p. 6833–6842 10 p.

Research output: Contribution to journalArticle

Photochromism
photochromism
Halogens
halogens
Photoisomerization

Porous and responsive hydrogels for cell therapy

Wang, L., Neumann, M., Fu, T., Li, W., Cheng, X. & Su, B. L., 1 Nov 2018, In : Current Opinion in Colloid and Interface Science. 38, p. 135-157 23 p.

Research output: Contribution to journalReview article

Hydrogels
therapy
cells
Encapsulation
Photosensitivity
Absorption spectroscopy
Excited states
absorption spectroscopy
Excitation energy
tautomers

Properties of Omp2a-Based Supported Lipid Bilayers: Comparison with Polymeric Bioinspired Membranes

Puiggalí-Jou, A., Pawlowski, J., del Valle, L. J., Michaux, C., Perpète, E., Sek, S. & Alemán, C., 2018, In : ACS Omega. 3, 8, p. 9003-9019

Research output: Contribution to journalArticle

1 Downloads (Pure)
Open Access
File
Optical properties
optical properties
Molecules
molecules
Quantum chemistry

Quantum Chemical Methods for Predicting and Interpreting Second-Order Nonlinear Optical Properties: From Small to Extended π-Conjugated Molecules

Champagne, B., Beaujean, P., De Wergifosse, M., Hidalgo Cardenuto, M., Liégeois, V. & Castet, F., 2018, Frontiers of Quantum Chemistry. Wojcik, M., Nakatsuji, H., Kirtman, B. & Ozaki, Y. (eds.). Singapore: Springer, p. 117-138 21 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter (peer-reviewed)

Optical properties
Molecules
Quantum chemistry
Electron correlations
Solvation
Tin
Particle size
Dihydroxyacetone
Catalysts
Multicarrier modulation

Second-order nonlinear optical properties of Stenhouse photoswitches: Insights from density functional theory

Tonnelé, C., Champagne, B., Muccioli, L. & Castet, F., 1 Jan 2018, In : Physical Chemistry Chemical Physics. 20, 43, p. 27658-27667 10 p.

Research output: Contribution to journalArticle

Optical materials
Optical switches
Optical devices
adducts
Density functional theory

Selenium clusters in Zn-glutamate MOF derived nitrogen-doped hierarchically radial-structured microporous carbon for advanced rechargeable Na-Se batteries

Dong, W., Chen, H., Xia, F., Yu, W., Song, J., Wu, S., Deng, Z., Hu, Z. Y., Hasan, T., Li, Y., Wang, H., Chen, L. & Su, B. L., 1 Jan 2018, In : Journal of Materials Chemistry A. 6, 45, p. 22790-22797 8 p.

Research output: Contribution to journalArticle

Selenium
Glutamic Acid
Nitrogen
Carbon
Metals
28 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

Templated Chromophore Assembly on Peptide Scaffolds: A Structural Evolution

Rocard, L., Wragg, D., Jobbins, S. A., Luciani, L., Wouters, J., Leoni, S. & Bonifazi, D., 26 Oct 2018, In : Chemistry - A European Journal. 24, 60, p. 16136-16148 13 p.

Research output: Contribution to journalArticle

Scaffolds (biology)
Chromophores
Scaffolds
Peptides
Antennas
Tetraphenylborate
Photochromism
photochromism
Anions
boxes

The Impact of Acceptor-Acceptor Homocoupling on the Optoelectronic Properties and Photovoltaic Performance of PDTSQxff Low Bandgap Polymers

Pirotte, G., Kesters, J., Cardeynaels, T., Verstappen, P., Lutsen, L., Champagne, B., Vanderzande, D. & Maes, W., 1 Jul 2018, In : Macromol Rapid Communications. 39, 14, 1800086.

Research output: Contribution to journalArticle

Optoelectronic devices
Polymers
Energy gap
Quinoxalines
Conjugated polymers
Optical properties
optical properties
augmentation
Benzene
alignment

Thermomechanical Response of a Representative Porin for Biomimetics

Lopes Rodrigues, M., Puiggalí-Jou, A., Marti-Balleste, D., del Valle, L. J., Michaux, C., Perpète, E. & Alemán, C., 2018, In : ACS Omega. 3, 7, p. 7856-7867

Research output: Contribution to journalArticle

The Use of Switchable Polarity Solvents for the Synthesis of 16‐Arylidene Steroids via Claisen–Schmidt Condensation

Ispán, D., Szánti-Pintér, E., Papp, M., Wouters, J., Tumanov, N., Balázs Zsirka, B., Gömöry, Á., Kollár, L. & Skoda-Földes, R., 29 Jun 2018, In : European Journal of Organic Chemistry. 2018, 24, p. 3236-3244 9 p.

Research output: Contribution to journalArticle

Open Access
steroids
Ethylene Glycol
Estranes
glycols
Condensation

Tungsten–modified HMS catalysts for high selective oxidation of styrene with aqueous hydrogen peroxide

Parvulescu, V., Ciobanu, M., Petcu, G., Anghel, E. M. & Su, B. L., 1 Jan 2018, In : Revue Roumaine de Chimie . 63, 9, p. 847-853 7 p.

Research output: Contribution to journalArticle

Tungsten
Styrene
Hydrogen Peroxide
Transmission electron microscopy
Silicates

Two-Step Nanoscale Approach for Well-Defined Complex Alkanethiol Films on Au Surfaces

Neupane, S., Losada-Perez, P., Vivegnis, S., Mekhalif, Z., Delhalle, J., Bashir, A. & Renner, F., 9 Jan 2018, In : Langmuir. 34, 1, p. 66-72 7 p.

Research output: Contribution to journalArticle

printing
Printing
Molecular electronics
molecular electronics
Angle measurement

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

Π-Π-Π stacking for capturing-releasing Au clusters in meso-structured system

Geng, W., Hu, J., Hu, Z. Y., Wang, L., Zhao, T., Yang, X. Y., Qiu, Z. M. & Su, B. L., 16 Nov 2018, In : Chemical Physics Letters. 712, p. 134-138 5 p.

Research output: Contribution to journalArticle

releasing
Silicon Dioxide
Nanoparticles
Catalyst activity
silicon dioxide
2017

[6]-[9]Metacyclophanes: Synthesis, Crystal Structures, and NMR and UV Spectroscopy

Shuvalov, V. Y., Eltsov, I. V., Tumanov, N. A., Boldyreva, E. V., Nefedov, A. A. & Sagitullina, G. P., 2 Oct 2017, In : European Journal of Organic Chemistry. 2017, 36, p. 5410-5416 7 p.

Research output: Contribution to journalArticle

Ultraviolet spectroscopy
Nuclear magnetic resonance spectroscopy
Crystal structure
nuclear magnetic resonance
crystal structure

3D-printed jars for ball-milling experiments monitored in situ by X-ray powder diffraction

Tumanov, N., Ban, V., Poulain, A. & Filinchuk, Y., 14 Jun 2017, In : Journal of Applied Crystallography. 50, p. 994-999 6 p.

Research output: Contribution to journalArticle

Open Access
Powder Diffraction
Ball milling
X-Ray Diffraction
X ray powder diffraction
Printing

A harmine-derived beta-carboline displays anti-cancer effects in vitro by targeting protein synthesis

Carvalho, A., Chu, J., Meinguet, C., Kiss, R., Vandenbussche, G., Masereel, B., Wouters, J., Kornienko, A., Pelletier, J. & Mathieu, V., 15 Jun 2017, In : European Journal of Pharmacology. 805, p. 25-35 11 p.

Research output: Contribution to journalArticle

norharman
Harmine
Protein Transport
Neoplasms
Protein Unfolding

Anchoring ultrafine metallic and oxidized Pt nanoclusters on yolk-shell TiO2 for unprecedentedly high photocatalytic hydrogen production

Jin, J., Wang, C., Ren, X. N., Huang, S. Z., Wu, M., Chen, L. H., Hasan, T., Wang, B. J., Li, Y. & Su, B. L., 1 Aug 2017, In : Nano Energy. 38, p. 118-126 9 p.

Research output: Contribution to journalArticle

Nanoclusters
Hydrogen production
Nanosheets
Alkalies
Photocatalysts
Quercetin
Ointments
Carbon
Electrodes
electrodes

A polystyrene/WO3 opal composite monolayer film as a building block for the fabrication of 3D WO3 inverse opal films

Li, H., Wang, J. F., Vienneau, G., Zhu, G. B., Wang, X. G., Robichaud, J., Su, B. L. & Djaoued, Y., 2017, In : RSC Advances. 7, 73, p. 46406-46413 8 p.

Research output: Contribution to journalArticle

Open Access
Polystyrenes
Monolayers
Fabrication
Composite materials
Infiltration
Open Access
Bond length
functionals
Density functional theory
switches
Switches
Stereochemistry
Chemical shift
Carboxylic acids
Esters
Nuclear magnetic resonance