Research Output 1966 2020

2015

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

Second-Order Nonlinear Optical Properties of a Dithienylethene-Indolinooxazolidine Hybrid: A Joint Experimental and Theoretical Investigation

Bondu, F., Quertinmont, J., Rodriguez, V., Pozzo, J. L., Plaquet, A., Champagne, B. & Castet, F., 14 Dec 2015, In : Chemistry: A European Journal. 21, 51, p. 18749-18757 9 p.

Research output: Contribution to journalArticle

Open Access
Rayleigh scattering
Optical switches
Optical properties
Optical data storage
Hybrid systems

Selective Recognition of Neutral Guests in an Aqueous Medium by a Biomimetic Calix[6]cryptamide Receptor

Lascaux, A., De Leener, G., Fusaro, L., Topic, F., Rissanen, K., Luhmer, M. & Jabin, I., 2015, In : Org. Biomol. Chem.. p. -

Research output: Contribution to journalArticle

Selective Recognition of Phosphatidylcholine Lipids by a Biomimetic Calix[6]tube Receptor

Moerkerke, S., Wouters, J. & Jabin, I., 10 Aug 2015, In : Journal of Organic Chemistry. 80, 17, p. 8720-8726 7 p.

Research output: Contribution to journalArticle

Phosphatidylethanolamines
Phosphorylcholine
Biomimetics
Phosphatidylcholines
Lipids

"self-repairing" nanoshell for cell protection

Jiang, N., Yang, X. Y., Ying, G. L., Shen, L., Liu, J., Geng, W., Dai, L. J., Liu, S. Y., Cao, J., Tian, G., Sun, T. L., Li, S. P. & Su, B. L., 1 Jan 2015, In : Chemical Science. 6, 1, p. 486-491 6 p.

Research output: Contribution to journalArticle

Nanoshells
Ultraviolet radiation
Self assembly
Repair
Radiation

Single-walled metal-organic nanotube built from a simple synthon

Adarsh, N. N., Dîrtu, M. M., Naik, A. D., Léonard, A. F., Campagnol, N., Robeyns, K., Snauwaert, J., Fransaer, J., Su, B. L. & Garcia, Y., 2015, In : Chemistry: A European Journal. 21, 11, p. 4300-4307 8 p.

Research output: Contribution to journalArticle

Mercury
Nanotubes
Metals
Zeolites
Triazoles
Lead compounds
lead compounds
Thiones
polymorphism
Polymorphism
20 Downloads (Pure)
Aniline
aniline
solid state
X ray analysis
Liquid nitrogen

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

Solvent Molding of Organic Morphologies Made of Supramolecular Chiral Polymers

Dordević, L., Marangoni, T., Miletić, T., Rubio-Magnieto, J., Mohanraj, J., Amenitsch, H., Pasini, D., Liaros, N., Couris, S., Armaroli, N., Surin, M. & Bonifazi, D., 1 Jul 2015, In : Journal of the American Chemical Society. 137, 25, p. 8150-8160 11 p.

Research output: Contribution to journalArticle

Nanostructures
Molding
Polymers
Vapor Pressure
Molecular modeling

Spectroscopic and second-order nonlinear optical properties of Ruthenium(ii) complexes: a DFT/MRCI and ADC(2) study

Escudero, D., Thiel, W. & Champagne, B., 7 Aug 2015, In : Physical Chemistry Chemical Physics. 17, 29, p. 18908-18912 5 p.

Research output: Contribution to journalArticle

Ruthenium
configuration interaction
ruthenium
Density functional theory
Optical properties

Spontaneous Tl(i)-to-Tl(iii) oxidation in dynamic heterobimetallic Hg(ii)/Tl(i) porphyrin complexes

Ndoyom, V., Fusaro, L., Roisnel, T., Le Gac, S. & Boitrel, B., 30 Oct 2015, In : Chemical Communications. 52, 3, p. 517-520 4 p.

Research output: Contribution to journalArticle

Porphyrins
Metal ions
Oxidation

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
glucosides
boats
Boats
Hydrolases
Glycosides
2 Downloads (Pure)
Trimethoprim
Salts
salts
solid state
application programming interface

Structural basis of ligand binding to UDP-galactopyranose mutase from Mycobacterium tuberculosis using substrate and tetrafluorinated substrate analogues

Van Straaten, K. E., Kuttiyatveetil, J. R. A., Sevrain, C. M., Villaume, S. A., Jiménez-Barbero, J., Linclau, B., Vincent, S. P. & Sanders, D. A. R., 28 Jan 2015, In : Journal of the American Chemical Society. 137, 3, p. 1230-1244 15 p.

Research output: Contribution to journalArticle

Uridine Diphosphate
Mycobacterium tuberculosis
Ligands
Carbohydrates
Sugars

Structural Investigation of Substituent Effect on Hydrogen Bonding in (S)-Phenylglycine Amide Benzaldimines

George, F., Norberg, B., Wouters, J. & Leyssens, T., 5 Aug 2015, In : Crystal Growth and Design. 15, 8, p. 4005-4019 15 p.

Research output: Contribution to journalArticle

Amides
amides
Hydrogen bonds
hydrogen
Halogens

Sunlight-driven formation and dissociation of a dynamic mixed-valence Thallium(III)/Thallium(I) porphyrin complex

Ndoyom, V., Fusaro, L., Dorcet, V., Boitrel, B. & Le Gac, S., 16 Mar 2015, In : Angewandte Chemie International Edition. 54, 12, p. 3806-3811 6 p.

Research output: Contribution to journalArticle

Thallium
Porphyrins
Recovery
Metal ions
Metals

Supramolecular Assistance for the Selective Demethylation of Calixarene-Based Receptors

Danjou, P. E., De Leener, G., Cornut, D., Moerkerke, S., Mameri, S., Lascaux, A., Wouters, J., Brugnara, A., Colasson, B., Reinaud, O. & Jabin, I., 15 May 2015, In : Journal of Organic Chemistry. 80, 10, p. 5084-5091 8 p.

Research output: Contribution to journalArticle

Calixarenes
Conformations
Molecules

Synthesis and Bioactivity of β-Substituted Fosmidomycin Analogues Targeting 1-Deoxy-D-xylulose-5-phosphate Reductoisomerase

Chofor, R., Sooriyaarachchi, S., Risseeuw, M. D. P., Bergfors, T., Pouyez, J., Johny, C., Haymond, A., Everaert, A., Dowd, C. S., Maes, L., Coenye, T., Alex, A., Couch, R. D., Jones, T. A., Wouters, J., Mowbray, S. L. & Van Calenbergh, S., 9 Apr 2015, In : Journal of Medicinal Chemistry. 58, 7, p. 2988-3001 14 p.

Research output: Contribution to journalArticle

Polyisoprenyl Phosphates
Mycobacterium smegmatis
Plasmodium
Enzymes
Plasmodium falciparum

Synthesis of novel 13α-18-norandrostane-ferrocene conjugates via homogeneous catalytic methods and their investigation on TRPV1 receptor activation

Szánti-Pintér, E., Wouters, J., Gömöry, Á., Sághy, É., Szoke, É., Helyes, Z., Kollár, L. & Skoda-Földes, R., 1 Dec 2015, In : Steroids. 104, p. 284-293 10 p.

Research output: Contribution to journalArticle

Norandrostanes
Chemical activation
Steroids
Derivatives
Alkynes

Systematic Hierarchical Coarse-Graining with the Inverse Monte Carlo Method

Lyubartsev, A. P., Naome, A., Vercauteren, D. P. & Laaksonen, A., 28 Dec 2015, In : The journal of chemical physics. 143, 24, 8 p., 243120.

Research output: Contribution to journalArticle

Monte Carlo method
Monte Carlo methods
DNA
deoxyribonucleic acid
Biological systems

Tailoring melanins for bioelectronics: Polycysteinyldopamine as an ion conducting redox-responsive polydopamine variant for pro-oxidant thin films

Della Vecchia, N. F., Marega, R., Ambrico, M., Iacomino, M., Micillo, R., Napolitano, A., Bonifazi, D. & D'Ischia, M., 7 Jul 2015, In : Journal of Materials Chemistry C. 3, 25, p. 6525-6531 7 p.

Research output: Contribution to journalArticle

Melanin
Quartz
Melanins
Oxidants
Glutathione

Templated Chromophore Assembly by Dynamic Covalent Bonds

Rocard, L., Berezin, A., De Leo, F. & Bonifazi, D., 21 Dec 2015, In : Angewandte Chemie International Edition. 54, 52, p. 15739-15743 5 p.

Research output: Contribution to journalArticle

Covalent bonds
Chromophores
Peptides
Coloring Agents
Dyes
1 Downloads (Pure)
Time varying systems
Electronic structure
electronic structure
symmetry
screws
81 Downloads (Pure)

Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics

Nakano, M. & Champagne, B., 20 Aug 2015, In : Journal of Physical Chemistry Letters. 6, 16, p. 3236-3256 21 p.

Research output: Contribution to journalArticle

Open Access
File
Nonlinear optics
nonlinear optics
Optical systems
Ground state
Optical properties
Molecular orientation
Vibrational spectra
Tensors
signatures
Quantum chemistry

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

The role of chemistry in inventing a sustainable future

Matlin, S. A., Mehta, G., Hopf, H. & Krief, A., 1 Dec 2015, In : Nature Chemistry. 7, 12, p. 941-943 3 p.

Research output: Contribution to journalArticle

Thiazolium-based catalysts for the etherification of benzylic alcohols under solvent-free conditions

Bivona, L. A., Quertinmont, F., Beejapur, H. A., Giacalone, F., Buaki-Sogo, M., Gruttadauria, M. & Aprile, C., 9 Mar 2015, In : Advanced Synthesis and Catalysis. 357, 4, p. 800-810 11 p.

Research output: Contribution to journalArticle

Hybrid materials
Alcohols
Salts
Catalysts
Argon
159 Downloads (Pure)

Three-Dimensional (3D) Bicontinuous Hierarchically Porous Mn<inf>2</inf>O<inf>3</inf> Single Crystals for High Performance Lithium-Ion Batteries

Huang, S. Z., Jin, J., Cai, Y., Li, Y., Deng, Z., Zeng, J. Y., Liu, J., Wang, C., Hasan, T. & Su, B. L., 6 Oct 2015, In : Scientific Reports. 5, 14686.

Research output: Contribution to journalArticle

Open Access
File
Single crystals
Lithium
Anodes
Ions
Electrochemical impedance spectroscopy

Transition matrices and orbitals from reduced density matrix theory

Etienne, T., 28 Jun 2015, In : The journal of chemical physics. 142, 24, 244103.

Research output: Contribution to journalArticle

matrix theory
orbitals
Excited states
Tensors
electronics

Tunable macro-mesoporous ZnO nanostructures for highly sensitive ethanol and acetone gas sensors

Huang, H. W., Liu, J., He, G., Peng, Y., Wu, M., Zheng, W. H., Chen, L. H., Li, Y. & Su, B. L., 17 Nov 2015, In : RSC Advances. 5, 123, p. 101910-101916 7 p.

Research output: Contribution to journalArticle

Acetone
Chemical sensors
Macros
Nanostructures
Ethanol

Versatile bisethynyl[60]fulleropyrrolidine scaffolds for mimicking artificial light-harvesting photoreaction centers

Kremer, A., Bietlot, E., Zanelli, A., Malicka, J. M., Armaroli, N. & Bonifazi, D., 12 Jan 2015, In : Chemistry: A European Journal. 21, 3, p. 1108-1117 10 p.

Research output: Contribution to journalArticle

Fullerenes
Scaffolds
Electrons
Antennas
Acetylene
crystal field theory
Crystals
crystals
Electric fields
electrostatics
138 Downloads (Pure)

XPS, FTIR, EDX, and XRD analysis of Al2O3 scales grown on PM2000 alloy

Djebaili, K., Mekhalif, Z., Boumaza, A. & Djelloul, A., 2015, In : Journal of Spectroscopy. 2015, 868109.

Research output: Contribution to journalArticle

Open Access
File
Energy dispersive spectroscopy
X ray photoelectron spectroscopy
Oxidation
Calcination
roasting

β-Selective one-pot fluorophosphorylation of d,d -heptosylglycals mediated by selectfluor

Vincent, S. & Tikad, A., 1 Apr 2015, In : Israel journal of chemistry. 55, 3-4, p. 392-397 6 p.

Research output: Contribution to journalArticle

Heptoses
Metabolites
selectfluor
2014
Monoacylglycerol Lipases
Lactams
Endocannabinoids
Inhibitory Concentration 50
Catalytic Domain
Diamide
Thiophenes
thiophenes
Conformations
Atoms
4 Downloads (Pure)

89Zr-labeled anti-endoglin antibody-targeted gold nanoparticles for imaging cancer: Implications for future cancer therapy

Karmani, L., Bouchat, V., Bouzin, C., Levêque, P., Labar, D., Bol, A., Deumer, G., Marega, R., Bonifazi, D., Haufroid, V., Michiels, C., Grégoire, V., Feron, O., Lucas, S., Vander Borght, T. & Gallez, B., 2014, In : Nanomedicine. 9, 13, p. 1923-1937 15 p.

Research output: Contribution to journalArticle

Antibodies
Gold
Nanoparticles
Tumors
Anti-Idiotypic Antibodies

All-conjugated ABC-block-copolymer formation with a varying sequence via an unassociated catalyst

Verswyvel, M., Steverlynck, J., Hadj Mohamed, S., Trabelsi, M., Champagne, B. & Koeckelberghs, G., 22 Jul 2014, In : Macromolecules. 47, 14, p. 4668-4675 8 p.

Research output: Contribution to journalArticle

Block copolymers
Conjugated polymers
Polymerization
Catalysts
Thiophenes

All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation

Etienne, T., Chbibi, L., Michaux, C., Perpète, E. A., Assfeld, X. & Monari, A., 1 Jan 2014, In : Dyes and pigments. 101, p. 203-211 9 p.

Research output: Contribution to journalArticle

Chromophores
Excited states
Dimers
Agglomeration
Monomers

Amino acid-based biohybrids for nano-shellization of individual desulfurizing bacteria

Jiang, N., Ying, G. L., Liu, S. Y., Shen, L., Hu, J., Dai, L. J., Yang, X. Y., Tian, G. & Su, B. L., 18 Dec 2014, In : Chemical Communications. 50, 97, p. 15407-15410 4 p.

Research output: Contribution to journalArticle

Desulfurization
Amino acids
Bacteria
Amino Acids
Reusability

A multistate pH-triggered nonlinear optical switch

Castet, F., Champagne, B., Pina, F. & Rodriguez, V., 4 Aug 2014, In : ChemPhysChem. 15, 11, p. 2221-2224 4 p.

Research output: Contribution to journalArticle

Optical data storage
Nonlinear optics
Optical switches
nonlinear optics
Electronic states
Viologens
Excited states
functionals
Cations
Raman scattering

Annealed vanadium oxide nanowires and nanotubes as high performance cathode materials for lithium ion batteries

Huang, S. Z., Cai, Y., Jin, J., Li, Y., Zheng, X. F., Wang, H. E., Wu, M., Chen, L. H. & Su, B. L., 14 Sep 2014, In : Journal of Materials Chemistry A. 2, 34, p. 14099-14108 10 p.

Research output: Contribution to journalArticle

Vanadium
Oxides
Nanotubes
Nanowires
Cathodes

Anomalous coarsening driven by reversible charge transfer at metal-organic interfaces

Della Pia, A., Riello, M., Floris, A., Stassen, D., Jones, T. S., Bonifazi, D., De Vita, A. & Costantini, G., 23 Dec 2014, In : ACS nano. 8, 12, p. 12356-12364 9 p.

Research output: Contribution to journalArticle

Open Access
Coarsening
Charge transfer
Metals
charge transfer
Self assembly