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Radiation damages during synchrotron X-ray micro-analyses of Prussian blue and zinc white historic paintings: detection, mitigation and integration

Gervais, Claire ; Thoury, Mathieu ; Réguer, Solenn ; Gueriau, Pierre ; Mass, Jennifer

In: Applied Physics A, 2015, vol. 121, no. 3, p. 949-955

Formation and Reactivity of [(tacn)-N-CO-Re(III)Br(CO)(2)](+) in Water : a Theoretical and Experimental Study

Zobi, Fabio ; Blacque, Olivier ; Steyl, Gideon ; Spingler, Bernhard ; Alberto, Roger

In: Inorganic Chemistry, 2009, vol. 48, no. 11, p. 4963-4970

The chemistry of [(tacn)-N-CO-Re(III)(CO)(2)Br]X (X = Cl or Br), obtained in good yield from the reaction of fac-[(tacn)Re(I)(CO)(3)]Br (1, tacn = 1,4,7- triazacyclononane) with X(2) in water, is described. The [(tacn)-N-CO-Re(III)(CO) (2)Br]X complex (2 with X = Br(-); 2a with X = BrCl(2)(-)), which we have previously communicated, is characterized by an unusual three-membered ring acyl amide...

Coordinate-based co-localization-mediated analysis of arrestin clustering upon stimulation of the C-C chemokine receptor 5 with RANTES/CCL5 analogues

Tarancón Díez, Laura ; Bönsch, Claudia ; Malkusch, Sebastian ; Truan, Zinnia ; Munteanu, Mihaela ; Heilemann, Mike ; Hartley, Oliver ; Endesfelder, Ulrike ; Fürstenberg, Alexandre

In: Histochemistry and Cell Biology, 2014, vol. 142, no. 1, p. 69-77

DFT investigation of methane metathesis with L2AnCH3 actinide complexes catalysts (L = Cl, Cp, Cp*; An = Ac, Th, Pa, U, Np, Pu)

Talbi-Ingrachen, Fazia ; Talbi, Fatiha ; Kias, Farida ; Elkechai, Aziz ; Boucekkine, Abdou ; Daul, Claude

In: Computational and Theoretical Chemistry, 2018, vol. 1138, p. 123–134

In order to understand the catalytic activity of the actinide complexes L2AnCH3 (An = Ac, Th, Pa, U, Np and Pu; L = Cl, Cp and Cp∗) towards the activation of the CH bond of methane, relativistic ZORA/DFT investigations have been carried out. The results obtained from Linear Transit (LT) and Intrinsic Reaction Coordinate (IRC) calculations show that the mechanism involved in these...

Ru2(CO)4{OOC(CH2) n CH3}2L2 sawhorse-type complexes containing μ2-η2-carboxylato ligands derived from saturated fatty acids

Johnpeter, J. ; Therrien, B.

In: Journal of Structural Chemistry, 2011, vol. 52, no. 1, p. 151-159

Chemical Bonding in Molecules and Complexes Containing d-Elements Based on DFT

Atanasov, Mihail ; Daul, Claude A. ; Fowe, E. Penka

In: Monatshefte für Chemie / Chemical Monthly, 2005, vol. 136, no. 6, p. 925-963

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the 59Co shielding tensor using LF-DFT

Senn, Florian ; Zlatar, Matija ; Gruden-Pavlovic, Maja ; Daul, Claude

In: Monatshefte für Chemie - Chemical Monthly, 2011, vol. 142, no. 6, p. 593-597

Decomposition of Urea in the SCR Process: Combination of DFT Calculations and Experimental Results on the Catalytic Hydrolysis of Isocyanic Acid on TiO2 and Al2O3

Czekaj, Izabela ; Kröcher, Oliver

In: Topics in Catalysis, 2009, vol. 52, no. 13-20, p. 1740-1745

"Live” Prussian blue fading by time-resolved X-ray absorption spectroscopy

Gervais, Claire ; Languille, Marie-Angélique ; Reguer, Solenn ; Gillet, Martine ; Vicenzi, Edward ; Chagnot, Sébastien ; Baudelet, François ; Bertrand, Loïc

In: Applied Physics A, 2013, vol. 111, no. 1, p. 15-22

Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations

Ramanantoanina, Harry ; Daul, Claude

In: Journal of Molecular Modeling, 2017, vol. 23, no. 8, p. 243

The ligand field density functional theory (LFDFT) algorithm is extended to treat the electronic structure and properties of systems with three-open-shell electron configurations, exemplified in this work by the calculation of the core and semi-core 1s, 2s, and 3s one-electron excitations in compounds containing transition metal ions. The work presents a model to non-empirically resolve the...