Research Output 1966 2020

2014

A solvent-mediated coarse-grained model of DNA derived with the systematic newton inversion method

Naome, A., Laaksonen, A. & Vercauteren, D. P., 12 Aug 2014, In : Journal of Chemical Theory and Computation. 10, 8, p. 3541-3549 9 p.

Research output: Contribution to journalArticle

B-Form DNA
newton
DNA
deoxyribonucleic acid
inversions
Carbon Monoxide
Metal complexes
Transition metals
transition metals
analogs

Bi- and trimetallic Ni catalysts over Al2O3 and Al2O3-MOx (M=Ce or Mg) oxides for methane dry reforming: Au and Pt additive effects

Wu, H., Pantaleo, G., La Parola, V., Venezia, A. M., Collard, X., Aprile, C. & Liotta, L. F., 1 Jan 2014, In : Applied Catalysis B: Environmental. 156-157, p. 350-361 12 p.

Research output: Contribution to journalArticle

Methane
Reforming reactions
Oxides
methane
catalyst

Bis-(1,2,3,4-tetrahydroisoquinolinium): A Chiral Scaffold for Developing High-Affinity Ligands for SK Channels

Liégeois, J. F., Wouters, J., Seutin, V. & Dilly, S., Apr 2014, In : ChemMedChem.

Research output: Contribution to journalArticle

tetrandrine
Scaffolds
Isomers
Small-Conductance Calcium-Activated Potassium Channels
Tetrahydroisoquinolines
1 Downloads (Pure)

Chemical modifications of the N-methyl-laudanosine scaffold point to new directions for SK channels exploration

Badarau, E., Dilly, S., Wouters, J., Seutin, V. & Liégeois, J. F., 15 Dec 2014, In : Bioorganic & Medicinal Chemistry Letters. 24, 24, p. 5616-5620 5 p.

Research output: Contribution to journalArticle

Chemical modification
Scaffolds
Derivatives
Stereoisomerism
Enantiomers

Cocrystal formation between chiral compounds: How cocrystals differ from salts

Springuel, G., Robeyns, K., Norberg, B., Wouters, J. & Leyssens, T., 6 Aug 2014, In : Crystal Growth and Design. 14, 8, p. 3996-4004 9 p.

Research output: Contribution to journalArticle

Coulomb interactions
Hydrogen bonds
Screening
screening
Salts
136 Downloads (Pure)
Open Access
File
Ubiquitin
Molecular dynamics
Computer simulation
Atoms
Charge density

Coverage-dependent disorder-to-order phase transformation of a uracil derivative on Ag(111)

Enache, M., Maggini, L., Llanes-Pallas, A., Jung, T. A., Bonifazi, D. & Stöhr, M., 17 Jul 2014, In : Journal of Physical Chemistry C. 118, 28, p. 15286-15291 6 p.

Research output: Contribution to journalArticle

uracil
Uracil
phase transformations
Phase transitions
disorders

Deep neuromuscular block improves surgical conditions during laparoscopic hysterectomy: a randomised controlled trial

Dubois, P. E., Putz, L., Jamart, J., Marotta, M-L., Gourdin, M. & Donnez, O., 2014, In : European Journal of Anaesthesiology. 31, 8, p. 430-6 7 p.

Research output: Contribution to journalArticle

Neuromuscular Blockade
Hysterectomy
Randomized Controlled Trials
Pneumoperitoneum
Electromyography

Design of new anode materials based on hierarchical, three dimensional ordered macro-mesoporous TiO2 for high performance lithium ion batteries

Jin, J., Huang, S. Z., Liu, J., Li, Y., Chen, D. S., Wang, H. E., Yu, Y., Chen, L. H. & Su, B. L., 7 Jul 2014, In : Journal of Materials Chemistry A. 2, 25, p. 9699-9708 10 p.

Research output: Contribution to journalArticle

Crystallite size
Macros
Anodes
Adsorption
Styrene
36 Downloads (Pure)

Design of reduced point charge models for proteins

Leherte, L. & Vercauteren, D. P., Aug 2014, p. COMP 373.

Research output: Contribution to conferencePoster

Open Access
File
Charge density
Carrier concentration
Poisson equation
Proteins
Amino Acids

Determination of kinetics and the crystal structure of a novel type 2 isopentenyl diphosphate: Dimethylallyl diphosphate isomerase from streptococcus pneumoniae

De Ruyck, J., Janczak, M. W., Neti, S. S., Rothman, S. C., Schubert, H. L., Cornish, R. M., Matagne, A., Wouters, J. & Poulter, C. D., 7 Jul 2014, In : ChemBioChem. 15, 10, p. 1452-8 7 p.

Research output: Contribution to journalArticle

Isomerases
Streptococcus pneumoniae
Crystal structure
Kinetics
Terpenes

Does chirality influence the tendency toward cocrystal formation?

George, F., Tumanov, N., Norberg, B., Robeyns, K., Filinchuk, Y., Wouters, J. & Leyssens, T., 4 Jun 2014, In : Crystal Growth and Design. 14, 6, p. 2880-2892 13 p.

Research output: Contribution to journalArticle

etiracetam
Chirality
chirality
Hydrogen bonds
tendencies
Electron tunneling
Vibrational spectra
Molecules
Mean square error
Absorption spectra
113 Downloads (Pure)
File
Tantalum
Organophosphonates
Carbon Nanotubes
Carbon nanotubes
Composite coatings
236 Downloads (Pure)

Electrochemical Investigation of Nitinol/Tantalum Hybrid Surfaces Modified by Alkylphosphonic Self-Assembled Monolayers

Maho, A., Kanoufi, F., Combellas, C., Delhalle, J. & Mekhalif, Z., 2014, In : Electrochimica Acta. 116, p. 78-88 11 p.

Research output: Contribution to journalArticle

Open Access
File

Engineering single crystalline Mn3O4 nano-octahedra with exposed highly active {011} facets for high performance lithium ion batteries

Huang, S. Z., Jin, J., Cai, Y., Li, Y., Tan, H. Y., Wang, H. E., Van Tendeloo, G. & Su, B. L., 21 Jun 2014, In : Nanoscale. 6, 12, p. 6819-6827 9 p.

Research output: Contribution to journalArticle

Crystalline materials
Electrochemical properties
Anodes
Ions
Electrolytes

Enhanced open-circuit voltage in polymer solar cells by dithieno[3,2-b:2′,3′-d]pyrrole N-acylation

Vanormelingen, W., Kesters, J., Verstappen, P., Drijkoningen, J., Kudrjasova, J., Koudjina, S., Liégeois, V., Champagne, B., Manca, J., Lutsen, L., Vanderzande, D. & Maes, W., 28 May 2014, In : Journal of Materials Chemistry A. 2, 20, p. 7535-7545 11 p.

Research output: Contribution to journalArticle

Acylation
Pyrroles
Open circuit voltage
Copolymers
Solar cells
36 Downloads (Pure)
Open Access
File
Ubiquitin
Molecular dynamics
molecular dynamics
proteins
Proteins
evaluation
deviation
Quantum chemistry
Wavelength
quantum chemistry

Evidences of release and catch mechanism in the Heck reaction catalyzed by palladium immobilized on highly cross-linked-supported imidazolium salts

Pavia, C., Giacalone, F., Bivona, L. A., Salvo, A. M. P., Petrucci, C., Strappaveccia, G., Vaccaro, L., Aprile, C. & Gruttadauria, M., 1 Jan 2014, In : Journal of Molecular Catalysis A: Chemical. 387, p. 57-62 6 p.

Research output: Contribution to journalArticle

Palladium
palladium
Salts
salts
Scavenging

Extra-small porous Sn-silicate nanoparticles as catalysts for the synthesis of lactates

Li, L., Collard, X., Bertrand, A., Sels, B. F., Pescarmona, P. P. & Aprile, C., 1 Jan 2014, In : Journal of Catalysis. 314, p. 56-65 10 p.

Research output: Contribution to journalArticle

Lactates
Silicates
lactates
Multicarrier modulation
silicates

Facile and fast synthesis of porous TiO2 spheres for use in lithium ion batteries

Wang, H. E., Jin, J., Cai, Y., Xu, J. M., Chen, D. S., Zheng, X. F., Deng, Z., Li, Y., Bello, I. & Su, B. L., 1 Mar 2014, In : Journal of Colloid and Interface Science. 417, p. 144-151 8 p.

Research output: Contribution to journalArticle

Specific surface area
Titanium dioxide
Annealing
Crystallite size
Pore structure

Facile synthesis of hierarchical and porous V2O5 microspheres as cathode materials for lithium ion batteries

Wang, H. E., Chen, D. S., Cai, Y., Zhang, R. L., Xu, J. M., Deng, Z., Zheng, X. F., Li, Y., Bello, I. & Su, B. L., 5 Mar 2014, In : Journal of Colloid and Interface Science. 418, p. 74-80 7 p.

Research output: Contribution to journalArticle

Microspheres
Cathodes
Glycolates
Vanadates
Pore structure

Feature issue introduction: Chirality in optics

Verbiest, T., Koeckelberghs, G. & Champagne, B., 1 Jan 2014, In : Optical Materials Express. 4, 12, p. 2663-2665 3 p.

Research output: Contribution to journalArticle

Chirality
Optics
Optical rotation
Nonlinear optics
Molecules

Filling carbon nanotubes for nanobiotechnological applications

Marega, R. & Bonifazi, D., 1 Jan 2014, In : New Journal of Chemistry. 38, 1, p. 22-27 6 p.

Research output: Contribution to journalLiterature review

Carbon Nanotubes
Carbon nanotubes
Encapsulation
Nanostructured materials
Nanoparticles

Fucosylation of triethyleneglycol-based acceptors into 'clickable' α-fucosides

Wang, S., Galanos, N., Rousset, A., Buffet, K., Cecioni, S., Lafont, D., Vincent, S. P. & Vidal, S., 18 Aug 2014, In : Carbohydrate Research. 395, p. 15-18 4 p.

Research output: Contribution to journalArticle

Fucose
Glycoconjugates
Epitopes
Glycosylation
Alkynes

Fullerene-driven encapsulation of a luminescent Eu(iii) complex in carbon nanotubes

Maggini, L., Füstös, M. E., Chamberlain, T. W., Cebrián, C., Natali, M., Pietraszkiewicz, M., Pietraszkiewicz, O., Székely, E., Kamarás, K., De Cola, L., Khlobystov, A. N. & Bonifazi, D., 7 Mar 2014, In : Nanoscale. 6, 5, p. 2887-2894 8 p.

Research output: Contribution to journalArticle

Fullerenes
Carbon Nanotubes
Encapsulation
Carbon nanotubes
Containers

Ga-MCM-41 nanoparticles: Synthesis and application of versatile heterogeneous catalysts

Collard, X., Li, L., Lueangchaichaweng, W., Bertrand, A., Aprile, C. & Pescarmona, P. P., 15 Oct 2014, In : Catalysis Today. 235, p. 184-192 9 p.

Research output: Contribution to journalArticle

Multicarrier modulation
Nanoparticles
Catalysts
Trioses
Dihydroxyacetone
1 Downloads (Pure)
Vaga
desiccation
Rotifera
genomics
DNA
Alginate
Metabolites
Encapsulation
Silicic Acid
Polycondensation

Heteroleptic pyridyl-carbene iron complexes with tuneable electronic properties

Duchanois, T., Etienne, T., Beley, M., Assfeld, X., Perpète, E. A., Monari, A. & Gros, P. C., 2014, In : European Journal of Inorganic Chemistry. 23, p. 3747-3753 7 p.

Research output: Contribution to journalArticle

Electronic properties
Iron
Ligands
Bearings (structural)
Arsenals

Hierarchically porous Nb-TiO2 nanomaterials for the catalytic transformation of 2-propanol and n-butanol

Franco Finol, M., Rooke, J., Siffert, S., Cousin, R., Carniti, P., Gervasini, A., Giraudon, J. M., Su, B. L. & Lamonier, J. F., 1 Jan 2014, In : New Journal of Chemistry. 38, 5, p. 1988-1995 8 p.

Research output: Contribution to journalArticle

1-Butanol
2-Propanol
Propanol
Butenes
Nanostructured materials

Hierarchical self-assembly of supramolecular hydrophobic metallacycles into ordered nanostructures

Zhang, J., Marega, R., Chen, L. J., Wu, N. W., Xu, X. D., Muddiman, D. C., Bonifazi, D. & Yang, H. B., 1 Oct 2014, In : Chemistry - An Asian Journal. 9, 10, p. 2928-2936 9 p.

Research output: Contribution to journalArticle

Nanostructures
Self assembly
Leiomyoma
Hydrophobic and Hydrophilic Interactions
Metals

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

How cocrystallization affects solid-state tautomerism : Stanozolol case study

Tilborg, A., Springuel, G., Norberg, B., Wouters, J. & Leyssens, T., 2 Jul 2014, In : Crystal Growth and Design. 14, 7, p. 3408-3422 15 p.

Research output: Contribution to journalArticle

Stanozolol
Freezing
X ray powder diffraction
Crystal structure
Single crystals
collagens
Collagen
helices
Amides
amides

Improved electrochromic performance and lithium diffusion coefficient in three-dimensionally ordered macroporous V2O5 films

Tong, Z., Hao, J., Zhang, K., Zhao, J., Su, B. L. & Li, Y., 14 May 2014, In : Journal of Materials Chemistry C. 2, 18, p. 3651-3658 8 p.

Research output: Contribution to journalArticle

Lithium
Pore size
Intercalation
Ions
Surface defects

Introduction to the themed issue on Advanced Complex Inorganic Nanomaterials

Garcia, Y. & Su, B. L., 1 Jan 2014, In : New Journal of Chemistry. 38, 5, p. 1825-1826 2 p.

Research output: Contribution to journalArticle

Investigation of ESIPT in a panel of chromophores presenting N-H⋯N intramolecular hydrogen bonds

Hubin, P. O., Laurent, A. D., Vercauteren, D. P. & Jacquemin, D., 14 Dec 2014, In : Physical Chemistry Chemical Physics. 16, 46, p. 25288-25295 8 p.

Research output: Contribution to journalArticle

Proton transfer
Chromophores
Excited states
chromophores
Hydrogen bonds

Investigation of the elimination of VOC mixtures over a Pd-loaded V-doped TiO2 support

Barakat, T., Rooke, J. C., Cousin, R., Lamonier, J. F., Giraudon, J. M., Su, B. L. & Siffert, S., 1 Jan 2014, In : New Journal of Chemistry. 38, 5, p. 2066-2074 9 p.

Research output: Contribution to journalArticle

Butanones
Toluene
Volatile organic compounds
Adsorption
Catalysts

Layered polyaniline/graphene film from sandwich-structured polyaniline/graphene/polyaniline nanosheets for high-performance pseudosupercapacitors

Tong, Z., Yang, Y., Wang, J., Zhao, J., Su, B. L. & Li, Y., 7 Apr 2014, In : Journal of Materials Chemistry A. 2, 13, p. 4642-4651 10 p.

Research output: Contribution to journalArticle

Graphite
Nanosheets
Polyaniline
Graphene
Composite films

Linear and nonlinear optical properties of arylvinyldiazine dyes: A theoretical investigation

Castet, F., Pic, A. & Champagne, B., 1 Jan 2014, In : Dyes and pigments. 110, p. 256-260 5 p.

Research output: Contribution to journalArticle

Coloring Agents
Dyes
Optical properties
Derivatives
Absorption spectra

Linear and second-order nonlinear optical properties of ionic organic crystals

Seidler, T., Stadnicka, K. & Champagne, B., 2014, In : The journal of chemical physics. 141, 10, 104109.

Research output: Contribution to journalArticle

Optical properties
ionic crystals
magnetic permeability
optical properties
Crystals
52 Downloads (Pure)

Mechanosynthesis, a method of choice in solid state synthesis

Dubois, J., Colaco, M. O. & Wouters, J., Dec 2014, In : Chimie nouvelle. 117, p. 21-30 10 p.

Research output: Contribution to journalArticle