References of "Remacle, Françoise"
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See detailWhose Entropy: A Maximal Entropy Analysis of Phosphorylation Signaling
Remacle, Françoise ULg; Graeber, T.; Levine, R. D.

in Journal of Statistical Physics (2011)

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See detailProtein Signaling Networks from Single Cell Fluctuations and Information Theory Profiling
Shin, Young Shik; Remacle, Françoise ULg; Fan, Rong et al

in Biophysical Journal (2011), 100(10), 2378-2386

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See detailGas Phase Fullerene Anions Hydrogenation by Methanol Followed by IRMPA Dehydrogenation
Greisch, Jean-François ULg; Leyh, Bernard ULg; Remacle, Françoise ULg et al

in Journal of the American Society for Mass Spectrometry (2010), 21(1), 117-126

The characterization in the gas phase of the mechanisms responsible for hydride formation can <br />contribute to the development of new materials for hydrogen storage. The present work <br />provides ... [more ▼]

The characterization in the gas phase of the mechanisms responsible for hydride formation can <br />contribute to the development of new materials for hydrogen storage. The present work <br />provides evidence of a hydrogenation-dehydrogenation catalytic cycle for C60 anions in the <br />gas phase using methanol vapor at room temperature as hydrogen donor. [less ▲]

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See detailBonding patterns of [Ag2-alanine]0,± hybrid complexes and the implementation of Molecular logic gates.
Zhang, Chenggen ULg; Periyasamy, Ganga ULg; Remacle, Françoise ULg

in International Journal of Quantum Chemistry (2010), 110(12), 2237-2246

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See detailDFT studies of solvation effects on the nanosize bare, thiolated and redox active ligated Au55 cluster
Periyasamy, Ganga ULg; Durgun, Engin; Raty, Jean-Yves ULg et al

in Journal of Physical Chemistry C: Nanomaterials, Interfaces, and Hard Matter (2010), Protected Metallic Clusters, Quantum Wells and Metal-Nanocrystal Molecules Symposium

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See detailControlled full adder-subtractor by vibrational computing
Bomble, L.; Lauvergnat, D.; Remacle, Françoise ULg et al

in Physical Chemistry Chemical Physics [=PCCP] (2010), 12(48), 15628-15635

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See detailLogic implementations using a single nanoparticle-protein hybrid
Medalsy, I.; Klein, M.; Heyman, A. et al

in Nature Nanotechnology (2010), 5

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See detailTernary logic implemented on a single dopant atom field effect silicon transistor
Klein, M.; Mol, J. A.; Verduijn, J. et al

in Applied Physics Letters (2010), 96

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See detailInternal energy content of ions in a travelling wave ion guide
Morsa, Denis ULg; Gabelica, Valérie ULg; Rosu, Frédéric ULg et al

Conference (2010)

Travelling wave ion guides (TWIGs) separate of ions according to their mobility and, at constant charge, according to their shape. The ion mobility separation itself should not modify the shape of the ... [more ▼]

Travelling wave ion guides (TWIGs) separate of ions according to their mobility and, at constant charge, according to their shape. The ion mobility separation itself should not modify the shape of the systems investigated. It was recently suggested by Shvartsburg et al. that the higher fields used in TWIGs than in traditional drift tubes would cause significant heating of the ions. We present a quantitative analysis of the amount of internal energy imparted to ions as they are separated in TWIGs. Benzylpyridinium ions were chosen as “thermometer” ions. Based on arrival time distributions, the fragment ion population is separated as a function of the place of formation: before, in, or after the TWIG. Fragmentation all along the TWIG was observed. The roles of the travelling wave’s voltage, speed, and of the gas nature and pressure will be discussed in detail as well of the consequences on instruments performances. [less ▲]

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See detailAll-DNA finite-state automata with finite memory
Wang, Z. G.; Elbaz, J.; Remacle, Françoise ULg et al

in Proceedings of the National Academy of Sciences of the United States of America (2010), 107(51), 21996-22001

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See detailElectrically addressing a molecule-like donor pair in silicon: An atomic scale cyclable full adder logic
YAN, Yonghong; Mol, J. A.; Verduijn, J. et al

in Journal of Physical Chemistry C: Nanomaterials, Interfaces, and Hard Matter (2010), 114

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See detailMaximal Entropy Inference of Oncogenicity from Phosphorylation Signaling
Graeber, T. G.; Heath, J. R.; Skaggs, B. J. et al

in Proceedings of the National Academy of Sciences of the United States of America (2010), 107

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See detailInformation-Theoretic Analysis of Phenotype Changes in Early Stages of Carcinogenesis
Remacle, Françoise ULg; Kravchenko-Balasha, N.; Leviztski, A. et al

in Proceedings of the National Academy of Sciences of the United States of America (2010), 107

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See detailDNA Computing Circuits Using Libraries of DNAzyme Subunits
Elbaz, J.; Lioubashevskia, O.; Remacle, Françoise ULg et al

in Nature Nanotechnology (2010), 5

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See detailComputational, Structural, and Mechanistic Analysis of the Electrochemically Driven Pirouetting Motion of a Copper Rotaxane
Periyasamy, Ganga ULg; Sour, A.; Collin, Jacques ULg et al

in Journal of Physical Chemistry B (2009), 113(18), 6219-6229

A mechanism for the electrochemically driven reorganization of a model copper [2]pseudorotaxane is proposed on the basis of density functional theory computations and validated by comparing to ... [more ▼]

A mechanism for the electrochemically driven reorganization of a model copper [2]pseudorotaxane is proposed on the basis of density functional theory computations and validated by comparing to experimental results. We investigate in detail the ligand reorganization around the Cu ion from a 4 to 5 coordination number that follows the conversion of the oxidation state from +1 to +2. It is found that for both the oxidation and the reduction processes the rearrangement proceeds in a concerted fashion via a single transition state. Energy paths involving stable decoordinated-coordinated intermediates are computed to be higher in energy. The cyclic voltammogram simulated using the computed transition theory state rate constants in solvent medium is in good agreement with the experimental voltammogram. Further, we report on the computed concentration change of stable (Cu-4(+), Cu-5(2+)) and metastable species (Cu-4(2+), Cu-5(+)) during single cyclic voltammetry (CV) cycle as a function of the applied voltage or time (the subscripts 4 and 5 refer to the coordination number of the copper center). [less ▲]

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See detailLigand and Solvation Effects on the Electronic Properties of Au-55 Clusters: A Density Functional Theory Study
Periyasamy, Ganga ULg; Remacle, Françoise ULg

in Nano Letters (2009), 9(8), 3007-3011

The electronic properties of the neutral, positively and negatively charged bare Au-55, passivated Au-55(PH3)(12), Au-55(PH3)(12)Cl-6, and solvated Au-55(PH3)(12)Cl-6 54 H2O clusters are studied using ... [more ▼]

The electronic properties of the neutral, positively and negatively charged bare Au-55, passivated Au-55(PH3)(12), Au-55(PH3)(12)Cl-6, and solvated Au-55(PH3)(12)Cl-6 54 H2O clusters are studied using density functional theory. The presence of Cl atoms in the ligand shell favors a nonmetallic behavior while a more metallic behavior is induced by explicit solvation of Au-55(PH3)(12)Cl-6 with water molecules. The trends observed in the electronic properties upon ligation and solvation are in agreement with experimental studies, [less ▲]

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See detailCombined Mossbauer Spectral and Density Functional Theory Determination of the Magnetic Easy-Axis in Two High-Spin Iron(II) 2-Pyrazinecarboxylate Complexes
Long, G. J.; Tanase, S.; Remacle, Françoise ULg et al

in Inorganic Chemistry (2009), 48(17), 8173-8179

A combination of density functional theory (DFT) calculations and Mossbauer spectroscopy has been used to determine that the magnetic easy-axis is coincident with its crystallographic c-axis in [Fe(pca)(2 ... [more ▼]

A combination of density functional theory (DFT) calculations and Mossbauer spectroscopy has been used to determine that the magnetic easy-axis is coincident with its crystallographic c-axis in [Fe(pca)(2)(py)(2)]center dot py, where pac is the 2-pyrazinecarboxylate ligand. This easy-axis bisects the approximately axial O-Fe-O coordination axes of molecules adjacent to each other along the b-axis. In {[Fe(pca)(2)(H2O)]center dot H2O}(n) the easy magnetic axis is not coincident with any of its crystallographic axes nor with the Fe-O(water) coordination axis, but is coincident with one of the Fe center dot center dot center dot Fe axes in the crystal structure. The DFT calculations, which use the B3LYP functional and the 6-311 + +G(d,p) basis set, yield s-electron probability densities and electric field gradient tensors for the iron(II) ion that are in excellent agreement with the observed iron-57 Mossbauer spectral isomer shifts and quadrupole interactions. The gas phase results are very similar for calculations based either on the X-ray structures of the two complexes or on their optimized structures; the optimized structures indicate that the iron to ligand bond distances increase in the absence of any solid-state lattice interactions. The results of a normal coordinate vibrational mode analysis of the two optimized structures are compared with the observed infrared spectra. [less ▲]

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See detailElectrochemically Driven Sequential Machines: An Implementation of Copper Rotaxanes
Periyasamy, Ganga ULg; Collin, Jacques ULg; Sauvage, Jacques ULg et al

in Chemistry : A European Journal (2009), 15(6), 1310-1313

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