Unit of theoretical and structural physico-chemistry

2010

Assessment of functionals for TD-DFT calculations of singlet-triplet transitions

Jacquemin, D., Perpete, E., Ciofini, I. & Adamo, C., 2010, In: Journal of Chemical Theory and Computation.

Research output: Contribution to journal › Article › peer-review

A three-step synthetic approach to asymmetrically functionalized 4H-cyclopenta[2,1-b3,4-b′]dithiophenes

Van Mierloo, S., Adriaensens, P. J., Maes, W., Lutsen, L., Cleij, T. J., Botek, E., Champagne, B. & Vanderzande, D. J., 5 Nov 2010, In: Journal of Organic Chemistry. 75, 21, p. 7202-7209 8 p.

Research output: Contribution to journal › Article › peer-review

A UV/VIS spectra investigation of pH-sensitive dyes using time-dependent density functional theory

Preat, J., Jacquemin, D. & Perpète, E. A., Oct 2010, In: International Journal of Quantum Chemistry. 110, 12, p. 2147-2154 8 p.

Research output: Contribution to journal › Article › peer-review

Bis-tetrahydroisoquinoline derivatives: Structure analysis of the three stereoisomers of 1,10-(propane-1,3-diyl)-bis-(6,7-dimethoxy-2-methyl-1,2,3,4- tetrahydroisoquinoline)

Wouters, J., Elasaad, K., Norberg, B., Graulich, A. & Liégeois, J. F., 1 Jul 2010, In: European Journal of Medicinal Chemistry. 45, 7, p. 3240-3244 5 p.

Research output: Contribution to journal › Article › peer-review

Cobalt(II) complexes of nitrile-functionalized ionic liquids

Nockemann, P., Pellens, M., Van Hecke, K., Van Meervelt, L., Wouters, J., Thijs, B., Vanecht, E., Parac-Vogt, T. N., Mehdi, H., Schaltin, S., Fransaer, J., Zahn, S., Kirchner, B. & Binnemans, K., 8 Feb 2010, In: Chemistry: A European Journal. 16, 6, p. 1849-1858 10 p.

Research output: Contribution to journal › Article › peer-review

Combined experimental and theoretical study on the raman and raman optical activity signatures of pentamethylundecane diastereoisomers

Drooghaag, X., Marchand-Brynaert, J., Champagne, B. & Liégeois, V., 16 Sept 2010, In: Journal of physical chemistry. B. 114, 36, p. 11753-11760 8 p.

Research output: Contribution to journal › Article › peer-review

Copper-catalysed domino silylative aldol reaction leading to stereocontrolled chiral quaternary carbons

Welle, A., Petrignet, J., Tinant, B., Wouters, J. & Riant, O., 24 Sept 2010, In: Chemistry: A European Journal. 16, 36, p. 10980-10983 4 p.

Research output: Contribution to journal › Article › peer-review

Corrigendum to "Bis-tetrahydroisoquinoline derivatives: AG525E1, a new step in the search for non-quaternary non-peptidic small conductance Ca²⁺-activated K⁺ channel blockers" [Bioorg. Med. Chem. Lett. 19 18 (2008) 3440] (DOI:10.1016/j.bmcl.2008.03.069)

Graulich, A., Lamy, C., Alleva, L., Dilly, S., Chavatte, P., Wouters, J., Seutin, V. & Liégeois, J. F., 1 Jan 2010, In: Bioorganic & Medicinal Chemistry Letters. 20, 1

Research output: Contribution to journal › Article › peer-review

Crystallization behavior of milk fat obtained from linseed-fed cows

Smet, K., Coudijzer, K., Fredrick, E., De Campeneere, S., De Block, J., Wouters, J., Raes, K. & Dewettinck, K., 1 Feb 2010, In: Journal of Dairy Science. 93, 2, p. 495-505 11 p.

Research output: Contribution to journal › Article › peer-review

Crystal structure of the human monoacylglycerol lipase, a key actor in endocannabinoid signaling

Labar, G., Bauvois, C., Borel, F., Ferrer, J. L., Wouters, J. & Lambert, D. M., 25 Jan 2010, In: ChemBioChem. 11, 2, p. 218-227 10 p.

Research output: Contribution to journal › Article › peer-review

Design of New Triphenylamine-Sensitized Solar Cells: A Theoretical Approach

Preat, J., Jacquemin, D. & Perpète, E. A., 15 Jul 2010, In: Environmental science & technology . 44, 14, p. 5666-5671 6 p.

Research output: Contribution to journal › Article › peer-review

Doubly closing or not? Theoretical analysis for coupled photochromes

Jacquemin, D., Perpete, E., Maurel, F. & Perrier, A., 2010, In: Journal of Physical Chemistry C: Nanomaterials and interfaces.

Research output: Contribution to journal › Article › peer-review

Effect of TAG composition on the crystallization behaviour of model fat blends with the same saturated fat content

Vereecken, J., De Graef, V., Smith, K. W., Wouters, J. & Dewettinck, K., 1 Oct 2010, In: Food research international. 43, 8, p. 2057-2067 11 p.

Research output: Contribution to journal › Article › peer-review

Electrostatic modeling of the linear optical susceptibilities of 2-methyl-4-nitroaniline, m-nitroaniline, 3-methyl-4-nitropyridine N-oxide and 2-carboxylic acid-4-nitropyridine-1-oxide crystals

Kanoun, M. B., Botek, E. & Champagne, B., 5 Mar 2010, In: Chemical Physics Letters. 487, 4-6, p. 256-262 7 p.

Research output: Contribution to journal › Article › peer-review

Engineering solid-state molecular switches: N-salicylidene N-heterocycle derivatives

Robert, F., Naik, A. D., Hidara, F., Tinant, B., Robiette, R., Wouters, J. & Garcia, Y., 29 Jan 2010, In: European Journal of Organic Chemistry. 4, p. 621-637 17 p.

Research output: Contribution to journal › Article › peer-review

Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes

Fayet, G., Jacquemin, D., Wathelet, V., Perpete, E., Rotureau, P., Ciofini, I. & Adamo, C., 2010, In: Journal of Molecular Graphics and Modelling.

Research output: Contribution to journal › Article › peer-review

Extended systems in electrostatic fields

Springborg, M., Tevekeliyska, V., Kirtman, B., Champagne, B. & Dong, Y., 15 Jun 2010, In: Zeitschrift fur Physikalische Chemie. 224, 3-4, p. 617-630 14 p.

Research output: Contribution to journal › Article › peer-review

Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules

Nakano, M., Champagne, B., Botek, E., Ohta, K., Kamada, K. & Kubo, T., 21 Oct 2010, In: The journal of chemical physics. 133, 15, 154302.

Research output: Contribution to journal › Article › peer-review

Hybrid dithienylethene-naphthopyran multi-addressable photochromes: An ab initio analysis

Jacquemin, D., Perpete, E., Maurel, F. & Perrier, A., 2010, In: Physical Chemistry Chemical Physics.

Research output: Contribution to journal › Article › peer-review

Improvement of the efficiency of thiophene-bridged compounds for dye-sensitized solar cells

Preat, J., Jacquemin, D., Michaux, C. & Perpete, E. A., 10 Nov 2010, In: Chemical physics. 376, 1-3, p. 56-68 13 p.

Research output: Contribution to journal › Article › peer-review

Investigation of the resonance raman spectra and excitation profiles of a monometallic ruthenium(II) [Ru(bpy)(HAT)] complex by time-dependent density functional theory

Guthmuller, J., Champagne, B., Moucheron, C. & De Mesmaeker, A. K., 14 Jan 2010, In: Journal of physical chemistry B. 114, 1, p. 511-520 10 p.

Research output: Contribution to journal › Article › peer-review

Ion-Exchanged Binuclear Ca2Ox Clusters, X = 1 - 4, as Active Sites of Selective Oxidation Over Mor and Fau Zeolites

Larin, A., ZHIDOMIROV, G., TRUBNIKOV, D. & Vercauteren, D., 2010, In: J. Comput. Chem.. 31, p. 421-430 10 p.

Research output: Contribution to journal › Article › peer-review

Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems

Kishi, R., Bonness, S., Yoneda, K., Takahashi, H., Nakano, M., Botek, E., Champagne, B., Kubo, T., Kamada, K., Ohta, K. & Tsuneda, T., 19 Mar 2010, In: The journal of chemical physics. 132, 9, 094107.

Research output: Contribution to journal › Article › peer-review

Molecular Dynamics Simulation of 8-Oxoguanine Containing DNA Fragments Reveals Altered Hydration and Ion Binding Patterns

Naome, A., Schyman, P., Laaksonen, A. & Vercauteren, D. P., 15 Apr 2010, In: Journal of physical chemistry B. 114, p. 4789-4801 13 p.

Research output: Contribution to journal › Article › peer-review

Nonlinear optical properties of flavylium salts: A quantum chemical study

Bogdan, E., Rougier, L., Ducasse, L., Champagne, B. & Castet, F., 19 Aug 2010, In: Journal of physical chemistry A. 114, 32, p. 8474-8479 6 p.

Research output: Contribution to journal › Article › peer-review

Nonlinear optical properties of mStrawberry and mCherry for second harmonic imaging

De Meulenaere, E., de Wergifosse, M., Botek, E., Spaepen, S., Champagne, B., Vanderleyden, J. & Clays, K., 2010, In: Journal of Nonlinear Optical Physics and Materials. 19, 1, p. 1-13 13 p.

Research output: Contribution to journal › Article › peer-review

On the aromatic character of 1,2-Dihydro-1,2-azaborine according to magnetic criteria

Carion, R., Liégeois, V., Champagne, B., Bonifazi, D., Pelloni, S. & Lazzeretti, P., 20 May 2010, In: Journal of Physical Chemistry Letters. 1, 10, p. 1563-1568 6 p.

Research output: Contribution to journal › Article › peer-review

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On the fractional crystallization of palm olein: Solid solutions and eutectic solidification

Calliauw, G., Fredrick, E., Gibon, V., Greyt, W. D., Wouters, J., Foubert, I. & Dewettinck, K., 1 May 2010, In: Food research international. 43, 4, p. 972-981 10 p.

Research output: Contribution to journal › Article › peer-review

On the performances of the M06 family of density functionals for electronic excitation energies

Jacquemin, D., Perpete, E., Ciofini, I., Adamo, C., Zhao, X. & Truhlar, D. G., 2010, In: Journal of Chemical Theory and Computation.

Research output: Contribution to journal › Article › peer-review

Orientational analysis of dodecanethiol and p-nitrothiophenol SAMs on metals with polarisation dependent SFG spectroscopy

Cecchet, F., Lis, D., Guthmuller, J., Champagne, B., Caudano, Y., Silien, C., Mani, A. A., Thiry, P. A. & Peremans, A., 22 Feb 2010, In: ChemPhysChem. 11, 3, p. 607-615 9 p.

Research output: Contribution to journal › Article › peer-review

Overproduced Brucella abortus PdhS-mCherry forms soluble aggregates in Escherichia coli, partially associating with mobile foci of IbpA-YFP

Van Der Henst, C., Charlier, C., Deghelt, M., Wouters, J., Matroule, J-Y., Letesson, J-J. & De Bolle, X., 30 Sept 2010, In: BMC Microbiol. 10, 248.

Research output: Contribution to journal › Article › peer-review

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Phenyl 2,3,4-tri-O-benzyl-1-thio-α-d-mannopyran-oside monohydrate

Durka, M., Norberg, B., Roué, Y., Vincent, S. P. & Wouters, J., 14 Jul 2010, In: Acta crystallographica. Section E: Structure reports. 66, 7

Research output: Contribution to journal › Article › peer-review

Photochromic molecular wires: Insights from theory

Jacquemin, D., Michaux, C., Perpète, E. A., Maurel, F. & Perrier, A., 22 Mar 2010, In: Chemical Physics Letters. 488, 4-6, p. 193-197 5 p.

Research output: Contribution to journal › Article › peer-review

Qingheiite-(Fe²⁺), Na₂Fe²⁺MgAl(PO ₄)₃, a new phosphate mineral from the Sebastião Cristino pegmatite, Minas Gerais, Brazil

Hatert, F., Baijot, M., Philippo, S. & Wouters, J., 1 May 2010, In: European Journal of Mineralogy. 22, 3, p. 459-467 9 p.

Research output: Contribution to journal › Article › peer-review

Ring current model and anisotropic magnetic response of cyclopropane

Carion, R., Champagne, B., Monaco, G., Zanasi, R., Pelloni, S. & Lazzeretti, P., 13 Jul 2010, In: Journal of Chemical Theory and Computation. 6, 7, p. 2002-2018 17 p.

Research output: Contribution to journal › Article › peer-review

Selective detection of the antigenic polar heads of model lipid membranes supported on metals from their vibrational nonlinear optical response

Lis, D., Guthmuller, J., Champagne, B., Humbert, C., Busson, B., Tadjeddine, A., Peremans, A. & Cecchet, F., 1 Apr 2010, In: Chemical Physics Letters. 489, 1-3, p. 12-15 4 p.

Research output: Contribution to journal › Article › peer-review

Signature of multiradical character in second hyperpolarizabilities of rectangular graphene nanoflakes

Nagai, H., Nakano, M., Yoneda, K., Kishi, R., Takahashi, H., Shimizu, A., Kubo, T., Kamada, K., Ohta, K., Botek, E. & Champagne, B., 9 Apr 2010, In: Chemical Physics Letters. 489, 4-6, p. 212-218 7 p.

Research output: Contribution to journal › Article › peer-review

Simulation of the properties of a photochromic triad

Jacquemin, D., Perpete, E., Maurel, F. & Perrier, A., 2010, In: Journal of Physical Chemistry Letters.

Research output: Contribution to journal › Article › peer-review

Singlet diradical character from experiment

Kamada, K., Ohta, K., Shimizu, A., Kubo, T., Kishi, R., Takahashi, H., Botek, E., Champagne, B. & Nakano, M., 18 Mar 2010, In: Journal of Physical Chemistry Letters. 1, 6, p. 937-940 4 p.

Research output: Contribution to journal › Article › peer-review

Solvent effects on the second-order nonlinear optical responses in the keto-enol equilibrium of a 2-hydroxy-1-naphthaldehyde derivative

Bogdan, E., Plaquet, A., Antonov, L., Rodriguez, V., Ducasse, L., Champagne, B. & Castet, F., 29 Jul 2010, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 114, 29, p. 12760-12768 9 p.

Research output: Contribution to journal › Article › peer-review

Structural insights into the acidophilic pH adaptation of a novel endo-1,4-β-xylanase from Scytalidium acidophilum

Michaux, C., Pouyez, J., Mayard, A., Vandurm, P., Housen, I. & Wouters, J., 1 Oct 2010, In: Biochimie. 92, 10, p. 1407-1415 9 p.

Research output: Contribution to journal › Article › peer-review

Substitution effects on the optical spectra of diarylethene photochroms: Ab initio insights

Laurent, A., Assfeld, X., Jacquemin, D., André, J-M. & Perpete, E., 2010, In: Molecular Simulation.

Research output: Contribution to journal › Article › peer-review

Symmetrical and nonsymmetrical chromophores with tröger's base skeleton: Chiroptical, linear, and quadratic nonlinear optical properties a joint theoretical and experimental study

Sergeyev, S., Didier, D., Boitsov, V., Teshome, A., Asselberghs, I., Clavs, K., Velde, C. M. L. V., Plaquet, A. & Champagne, B., 19 Jul 2010, In: Chemistry: A European Journal. 16, 27, p. 8181-8190 10 p.

Research output: Contribution to journal › Article › peer-review

Synthesis and characterization of teranthene: A singlet biradical polycyclic aromatic hydrocarbon having kekulé structures

Konishi, A., Hirao, Y., Nakano, M., Shimizu, A., Botek, E., Champagne, B., Shiomi, D., Sato, K., Takui, T., Matsumoto, K., Kurata, H. & Kubo, T., 18 Aug 2010, In: Journal of the American Chemical Society. 132, 32, p. 11021-11023 3 p.

Research output: Contribution to journal › Article › peer-review

TD-DFT simulations of the electronic properties of star-shaped photochromes

Jacquemin, D., Perpete, E., Maurel, F. & Perrier, A., 2010, In: Physical Chemistry Chemical Physics.

Research output: Contribution to journal › Article › peer-review

The dicyclo-hexyl-amine salt of RG108 (N-phthalyl-L-tryptophan), a potential epigenetic modulator

Braun, J., Boittiaux, I., Tilborg, A., Lambert, D. & Wouters, J., 2010, In: Acta crystallographica. Section E: Structure reports. 66, Pt 12, p. o3175-6 66 p.

Research output: Contribution to journal › Article › peer-review

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Theoretical and experimental investigation of the structural and spectroscopic properties of coumarin 343 fluoroionophores

Botek, E., D'Antuono, P., Jacques, A., Carion, R., Champagne, B., Maton, L., Taziaux, D. & Habib-Jiwan, J. L., 14 Nov 2010, In: Physical Chemistry Chemical Physics. 12, 42, p. 14172-14187 16 p.

Research output: Contribution to journal › Article › peer-review

Theoretical calculations and experimental measurements of the vibrational response of p-NTP SAMs: an orientational analysis

Cecchet, F., Lis, D., Guthmuller, J., Champagne, B., Fonder, G., Mekhalif, Z., Caudano, Y., Mani, A. A., Thiry, P. A. & Peremans, A., 11 Mar 2010, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 114, 9, p. 4106-4113 8 p.

Research output: Contribution to journal › Article › peer-review

Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence

Bonness, S., Fukui, H., Yoneda, K., Kishi, R., Champagne, B., Botek, E. & Nakano, M., 17 Jun 2010, In: Chemical Physics Letters. 493, 1-3, p. 195-199 5 p.

Research output: Contribution to journal › Article › peer-review

Theoretical study of the tautomerism in the one-electron oxidized guanine-cytosine base pair

Cerón-Carrasco, J. P., Requena, A., Perpète, E. A., Michaux, C. & Jacquemin, D., 28 Oct 2010, In: Journal of physical chemistry B. 114, 42, p. 13439-13445 7 p.

Research output: Contribution to journal › Article › peer-review

Unit of theoretical and structural physico-chemistry

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