Research Output 1966 2020

2017
Open Access
Bond length
functionals
Density functional theory
switches
Switches
Stereochemistry
Chemical shift
Carboxylic acids
Esters
Nuclear magnetic resonance

A structural analysis of spiropyran and spirooxazine compounds and their polymorphs

Seiler, V. K., Tumanov, N., Robeyns, K., Wouters, J., Champagne, B. & Leyssens, T., 13 Mar 2017, In : Crystals. 7, 3, 84.

Research output: Contribution to journalArticle

Open Access
Polymorphism
structural analysis
Structural analysis
Hydrogen bonds
Oxazines

A Study of Fasoracetam's Solid State Forms: A Potential Anti-Alzheimer Pharmaceutical

Harmsen, B., Robeyns, K., Wouters, J. & Leyssens, T., 1 May 2017, In : Journal of Pharmaceutical Sciences. 106, 5, p. 1317-1321 5 p.

Research output: Contribution to journalArticle

Freezing
Pharmaceutical Preparations
Alzheimer Disease
Hot Temperature
X-Rays

A theoretical study on quasi-one-dimensional open-shell singlet ladder oligomers: multi-radical nature, aromaticity and second hyperpolarizability

Fukuda, K., Fujiyoshi, J. Y., Matsui, H., Nagami, T., Takamuku, S., Kitagawa, Y., Champagne, B. & Nakano, M., 1 May 2017, In : Organic Chemistry Frontiers. 4, 5, p. 779-789 11 p.

Research output: Contribution to journalArticle

Ladders
Oligomers
Polyacetylenes
Bond length
Chain length
162 Downloads (Pure)

Bio-inspired Murray materials for mass transfer and activity

Zheng, X., Shen, G., Wang, C., Li, Y., Dunphy, D., Hasan, T., Brinker, C. J. & Su, B. L., 6 Apr 2017, In : Nature Communications. 8, 14921.

Research output: Contribution to journalArticle

Open Access
File
mass transfer
Mass transfer
Gases
Plant Stems
porosity
Nanocomposites
dye
Coloring Agents
Dyes
Degradation

Calculations of current densities for neutral and doubly charged persubstituted benzenes using effective core potentials

Rauhalahti, M., Taubert, S., Sundholm, D. & Liégeois, V., 2017, In : Physical Chemistry Chemical Physics. 19, 10, p. 7124-7131 8 p.

Research output: Contribution to journalArticle

ring currents
Benzene
Current density
benzene
current density
Electrochemistry
hemolysis
Nanopowder
Platelets
Coagulation

Cocrystallization out of the blue: DL-mandelic acid/ethyl-DL-mandelate cocrystal

Tumanova, N., Payen, R., Springuel, G., Norberg, B., Robeyns, K., Le Duff, C., Wouters, J. & Leyssens, T., 5 Jan 2017, In : Journal of molecular structure. 1127, p. 397-402 6 p.

Research output: Contribution to journalArticle

Ethanol
Acids
Esters
Functional groups
Dissolution
Open Access
4-iodo-2,5-dimethoxyphenylisopropylamine
methylene
Derivatives
magnetic permeability
Dipole moment
Density functional theory
21 Downloads (Pure)
Open Access
File
Carbon Nanotubes
Carbon nanotubes
Iron
Nanoparticles
Nanotubes

Diradical and Ionic Characters of Open-Shell Singlet Molecular Systems

Nakano, M., Fukuda, K., Ito, S., Matsui, H., Nagami, T., Takamuku, S., Kitagawa, Y. & Champagne, B., 2017, In : Journal of physical chemistry A. 121, 4, p. 861-873 13 p.

Research output: Contribution to journalArticle

Dimers
dimers
Electric fields
electric fields
Substitution reactions
2 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, p. 1044-1045. 2 p.

Research output: Contribution to conferencePoster

Open Access
File
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.

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

Open Access
File
Polymers
coatings
Coatings
polymers
acids

Electronic Band Structure of Helical Polyisocyanides

Fripiat, J. G., Champagne, B., Liégeois, V. & Harris, F. E., 19 Oct 2017, In : Journal of physical chemistry A. 121, 41, p. 7993-8002 10 p., DOI: 10.1021/acs.jpca.7b07403.

Research output: Contribution to journalArticle

Band structure
Lattice constants
Polymers
Charge distribution
symmetry

Emergence of nonlinear optical activity by incorporation of a linker carrying the p-nitroaniline motif in MIL-53 frameworks

Markey, K., Krüger, M., Seidler, T., Reinsch, H., Verbiest, T., De Vos, D., Champagne, B., Stock, N. & Van Der Veen, M. A., 16 Nov 2017, In : Journal of Physical Chemistry C. 121, 45, p. 25509-25519 11 p.

Research output: Contribution to journalArticle

optical activity
indium compounds
terephthalate
organic materials
Indium compounds

Encapsulation and solid state sequestration of gases by calix[6]arene-based molecular containers

Lavendomme, R., Ajami, D., Moerkerke, S., Wouters, J., Rissanen, K., Luhmer, M. & Jabin, I., 2017, In : Chemical Communications. 53, 48, p. 6468-6471 4 p.

Research output: Contribution to journalArticle

Encapsulation
Containers
Gases
Complexation
Greenhouse gases

Étude randomisée prospective entre deux masques pour la stéréotaxie crânienne: comparaison de la précision et du confort du patient

Wergifosse, V., Delrée, M., Meunier, C., Pauvert, M., Wanet, M., Bihin, B. & Daisne, J-F., 23 Sep 2017, In : Cancer/Radiothérapie. 21, 6-7, p. 687 1 p.

Research output: Contribution to journalArticle

Faraday Effect in Stacks of Aromatic Molecules

Louant, O., Liégeois, V., Verbiest, T., Persoons, A. & Champagne, B., 20 Jul 2017, In : Journal of Physical Chemistry C. 121, 28, p. 15348-15352 5 p.

Research output: Contribution to journalArticle

Faraday effect
oligomers
Oligomers
Quantum chemistry
Oligomerization

FeCl3·6H2O/acetaldehyde, a versatile system for the deprotection of ketals and acetals via a transacetalization process

Schiavo, L., Jeanmart, L., Lanners, S., Chopin, S. & Hanquet, G., 2017, In : New Journal of Chemistry. 41, 4, p. 1421-1424 4 p., 10.1039/C6NJ03439J.

Research output: Contribution to journalArticle

Open Access
Acetals
Acetaldehyde
Aldehydes
Silica Gel
Silica gel

Halogen-Bond Effects on the Thermo- and Photochromic Behaviour of Anil-Based Molecular Co-crystals

Carletta, A., Spinelli, F., d'Agostino, S., Ventura, B., Chierotti, M. R., Gobetto, R., Wouters, J. & Grepioni, F., 2017, In : Chemistry - A European Journal. 23, 22, p. 5317-5329 13 p.

Research output: Contribution to journalArticle

Halogens
Crystals
Photochromism
Imines
Crystalline materials

Hierarchically porous materials: Synthesis strategies and structure design

Yang, X. Y., Chen, L. H., Li, Y., Rooke, J. C., Sanchez, C. & Su, B. L., 21 Jan 2017, In : Chemical Society Reviews. 46, 2, p. 481-558 78 p.

Research output: Contribution to journalReview article

Porous materials
Porosity
Supercritical fluids
Photocatalysis
Emulsions

High-Yield Synthesis of Ethyl Lactate with Mesoporous Tin Silicate Catalysts Prepared by an Aerosol-Assisted Sol–Gel Process

Godard, N., Vivian, A., Fusaro, L., Cannavicci, L., Aprile, C. & Debecker, D. P., 22 Jun 2017, In : ChemCatChem. 9, 12, p. 2211-2218 8 p.

Research output: Contribution to journalArticle

Silicates
lactates
Tin
Aerosols
silicates

How Dimerization Through a Spiro Junction Modifies the Nonlinear Optical Properties of a Push–Pull Organic Dye: Insights from Theory and Hyper-Rayleigh Scattering

Castet, F., Lerychard, T., Pielak, K., Szalóki, G., Dalinot, C., Leriche, P., Sanguinet, L., Champagne, B. & Rodriguez, V., 2017, In : ChemPhotoChem. 1, 3, p. 93-101 9 p.

Research output: Contribution to journalArticle

Rayleigh scattering
Dimerization
Coloring Agents
Optical properties
Excited states

Human DNA (cytosine-5)-methyltransferases: a functional and structural perspective for epigenetic cancer therapy

Rondelet, G. & Wouters, J., 1 Aug 2017, In : Biochimie. 139, p. 137-147 11 p., 139.

Research output: Contribution to journalReview article

DNA (Cytosine-5-)-Methyltransferase
Epigenomics
Histones
Histone Code
Gene expression

Identification of inhibitors targeting Mycobacterium tuberculosis cell wall biosynthesis via dynamic combinatorial chemistry

Fu, J., Fu, H., Dieu, M., Halloum, I., Kremer, L., Xia, Y., Pan, W. & Vincent, S., Aug 2017, Chemical Communications, 53, 77, p. 10632-10635 4 p.

Research output: Contribution to specialist publicationArticle

Biosynthesis
Cells
Enzymes
Screening
Molecules

Imidazolium-Functionalized Carbon Nanohorns for the Conversion of Carbon Dioxide: Unprecedented Increase of Catalytic Activity after Recycling

Calabrese, C., Liotta, L. F., Carbonell Llopis, E., Giacalone, F., Gruttadauria, M. & Aprile, C., 22 Mar 2017, In : ChemSusChem. 10, 6, p. 1202-1209 8 p.

Research output: Contribution to journalArticle

Nanohorns
Carbon Dioxide
Recycling
Catalyst activity
Carbon dioxide

Inhibition studies of DNA methyltransferases by maleimide derivatives of RG108 as non-nucleoside inhibitors

Rondelet, G., Fleury, L., Faux, C., Masson, V., Dubois, J., Arimondo, P. B., Willems, L. & Wouters, J., 1 Sep 2017, In : Future Medicinal Chemistry. 9, 13, p. 1465-1481 17 p.

Research output: Contribution to journalArticle

Methyltransferases
DNA
Fluorometry
Mesothelioma
Nucleosides

Keggin H 3PW 12O 40 pore blockage by coke can be reversible in the gas phase methanol-to-DME reaction

Schnee, J., Fusaro, L., Aprile, C. & Gaigneaux, E., 2017, In : Catalysis Science & Technology . 7, 24, p. 6151-6160 10 p.

Research output: Contribution to journalArticle

Open Access
Coke
Methanol
Gases
Coking
Dehydration

Mechanistic Studies of Formal Thioboration Reactions of Alkynes

Issaian, A., Faizi, D. J., Bailey, J. O., Mayer, P., Berionni, G., Singleton, D. A. & Blum, S. A., 4 Aug 2017, In : Journal of Organic Chemistry. 82, 15, p. 8165-8178 14 p.

Research output: Contribution to journalArticle

Open Access
Alkynes
Cyclization
Kinetics
Chemical activation
Carbon Isotopes

Natural and Synthetic Flavonoids as Potent Mycobacterium tuberculosis UGM Inhibitors

Villaume, S., Fu, J., N'Go, I., Liang, H., Lou, H., Kremer, L., Pan, W. & Vincent, S. P., 1 Aug 2017, In : Chemistry - A European Journal. 23, 43, p. 10423-10429 7 p.

Research output: Contribution to journalArticle

Flavonoids
Biological Products
Biocatalysts
Biosynthesis
Functional groups

OC-0077: Comparison of setup accuracy, intrafractionmovement and comfort for two stereotactic masks

Meunier, C., Pauvert, M., Wergifosse, V., Delree, M., Wanet, M., Bihin, B. & Daisne, J. F., 11 Jul 2017, In : Radiotherapy and Oncology. 123, p. S40 1 p.

Research output: Contribution to journalArticle

Photochemical Synthesis and Characterization of Xenon(VI) Hexafluoridomanganates(IV)

Mazej, Z., Goreshnik, E., Jagličić, Z., Filinchuk, Y., Tumanov, N. & Akselrud, L. G., 10 Apr 2017, In : European Journal of Inorganic Chemistry. 2017, 14, p. 2130-2137 8 p.

Research output: Contribution to journalArticle

Xenon
Anions
Crystal structure
Single crystals
Fluorination

Photo-CIDNP Reveals Different Protonation Sites Depending on the Primary Step of the Photoinduced Electron-/Proton-Transfer Process with Ru(II) Polyazaaromatic Complexes

Troian-Gautier, L., Mugeniwabagara, E., Fusaro, L., Cauët, E., Kirsch-De Mesmaeker, A. & Luhmer, M., 25 Oct 2017, In : Journal of the American Chemical Society. 139, 42, p. 14909-14912 4 p.

Research output: Contribution to journalArticle

Proton transfer
Protonation
Protons
Quenching
Electrons

Physical and chemical dual-confinement of polysulfides within hierarchically meso-microporous nitrogen-doped carbon nanocages for advanced Li-S batteries

Wu, P., Sun, M. H., Yu, Y., Peng, Z., Bulbula, S. T., Li, Y., Chen, L. H. & Su, B. L., 2017, In : RSC Advances. 7, 68, p. 42627-42633 7 p.

Research output: Contribution to journalArticle

Polysulfides
Nitrogen
Carbon
Sulfur
Adsorption

Polydopamine nanocoated whole-cell asymmetric biocatalysts

Wang, L., Hu, Z. Y., Yang, X. Y., Zhang, B. B., Geng, W., Van Tendeloo, G. & Su, B. L., 25 May 2017, In : Chemical Communications. 53, 49, p. 6617-6620 4 p.

Research output: Contribution to journalArticle

Biocatalysts
Reusability
Silicon Dioxide
Catalyst activity
Titanium

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

Quinoides and VEGFR2 TKIs influence the fate of hepatocellular carcinoma and its cancer stem cells

Kahraman, D. C., Hanquet, G., Jeanmart, L., Lanners, S., Šramel, P., Boháč, A. & Cetin-Atalay, R., 2017, In : MedChemComm. 8, 1, p. 81-87 7 p.

Research output: Contribution to journalArticle

Neoplastic Stem Cells
Liver Neoplasms
Stem cells
Hepatocellular Carcinoma
Inhibitory Concentration 50
Open Access
Ubiquitin
Molecular dynamics
molecular dynamics
proteins
Proteins

Second-order nonlinear optical properties of multiaddressable indolinooxazolidine derivatives: Joint Computational and hyper-Rayleigh scattering investigations

Pielak, K., Bondu, F., Sanguinet, L., Rodriguez, V., Champagne, B. & Castet, F., 3 Jan 2017, In : Journal of Physical Chemistry C. 121, 3, p. 1851-1860 10 p.

Research output: Contribution to journalArticle

Rayleigh scattering
Optical properties
Derivatives
optical properties
Electric commutation

Selective recognition of quaternary ammonium ions and zwitterions by using a biomimetic bis-calix[6]arene-based receptor

Moerkerke, S., Malytskyi, V., Marcélis, L., Wouters, J. & Jabin, I., 2017, In : Organic and Biomolecular Chemistry. 15, 42, p. 8967-8974 8 p.

Research output: Contribution to journalArticle

Biomimetics
zwitterions
biomimetics
Ammonium Compounds
Bearings (structural)

Silsesquioxane - Terpyridine Nano Building Blocks for the Design of 3D Polymeric Networks

Aprile, C., Carbonell Llopis, E., Fusaro, L. & Bivona, L., 8 Jan 2017, (Submitted) Chemistry: A European Journal.

Research output: Contribution to specialist publicationArticle

Emission spectroscopy
Absorption spectroscopy
Nanotechnology
Self assembly
Nuclear magnetic resonance spectroscopy
Nuclear magnetic resonance
Magnetic resonance spectroscopy
nuclear magnetic resonance
bricks
Ultraviolet visible spectroscopy
Chromophores
Absorption spectra
Proteins
Conformations
Solvation

Slow Photons for Photocatalysis and Photovoltaics

Liu, J., Zhao, H., Wu, M., Van Der Schueren, B., Li, Y., Deparis, O., Ye, J., Ozin, G. A., Hasan, T. & Su, B. L., 3 May 2017, In : Advanced materials. 29, 17, 21 p., 1605349.

Research output: Contribution to journalReview article

Photocatalysis
Photons
Energy conversion
Solar energy
Conversion efficiency
1 Downloads (Pure)

Solid Aluminum Borohydrides for Prospective Hydrogen Storage

Dovgaliuk, I., Safin, D., Tumanov, N., Morelle, F., Moulai, A., Cerný, R., Lodziana, Z., Devillers, M. & Filinchuk, Y., 8 Dec 2017, In : ChemSusChem. 10, 23, p. 4725-4734 10 p.

Research output: Contribution to journalArticle

Open Access
File
Borohydrides
Hydrogen storage
Aluminum
Hydrogen
aluminum