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Publications associées (75)

The Ligand-Based Quintuple Bond-Shortening Concept and Some of Its Limitations

Herein, the ligand-based concept of shortening quintuple bonds and some of its limitations are reported. In dichromium-diguanidinato complexes, the length of the quintuple bond can be influenced by the substituent at the central carbon atom of the used lig ...

Wiley-V C H Verlag Gmbh2013

Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)(3)(bpy)] Interpreted by DFT and TD-DFT Calculations

Amal El Nahhas, Renske Marjan van der Veen

X-ray absorption spectra of fac-[ReBr(CO)(3)(bpy)] near the Re L-3- and Br K-edges were measured in a steady-state mode as well as time-resolved at 630 ps after 355 nm laser pulse excitation. Relativistic spin-orbit time-dependent density functional theory ...

American Chemical Society2013

How Strong Is Hydrogen Bonding in Ionic Liquids? Combined X-ray Crystallographic, Infrared/Raman Spectroscopic, and Density Functional Theory Study

Paul Joseph Dyson, Rosario Scopelliti, Gabor Laurenczy, Zhaofu Fei, Ning Yan, Emilia Paunescu

Hydrogen bonding in ionic liquids based on the 1-(2'-hydroxylethyl)-3-methylimidazolium cation (C(2)OHmim) and various anions (A) of differing H-bond acceptor strength, viz. hexafluorophosphate PF6, tetrafluoroborate BF4, bis-(trifluoro ...

American Chemical Society2013

Influence of geometric, strain and size effects on bond in structural concrete

Aurelio Muttoni, Miguel Fernández Ruiz

Design formulations for calculation of bond strength in structural concrete members usually include a number of parameters such as the stress acting in the reinforcement, the concrete cover and the diameter of the reinforcing bars. These parameters are act ...

Bond in Concrete 20122012

X-ray absorption investigation of the valence state and electronic structure of La 1-xCa xCoO 3−δ in comparison with La 1-xSr xCoO 3−δ and La 1-xSr xFeO 3−δ

Christian Ludwig

3d metal K-shell X-ray absorption spectra of perovskites with the composition La1-xCaxCoO3-delta (x=0, 0.2, 0.4, 0.5, 0.6, 0.8), La1-xSrxCoO3-delta (x=0, 0.1, 0.2, 0.3, 0.4, 0.5) and La1-xSrxFeO3-delta (x=0, 0.2, 0.4, 0.5, 0.6, 0.8) are compared on the bas ...

Elsevier2011

Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals

Nicola Marzari

Triatomic transition-metal oxides in the "inserted dioxide" (O-M-O) structure represent one of the simplest examples of systems that undergo qualitative geometrical changes via subtle electronic-structure modulation. We consider here three transition-metal ...

2011

Accurate potential energy surfaces with a DFT plus U(R) approach

Nicola Marzari

We introduce an improvement to the Hubbard U augmented density functional approach known as DFT+U that incorporates variations in the value of self-consistently calculated, linear-response U with changes in geometry. This approach overcomes the one major s ...

2011

Evaluation of Thin Film Indium Bonding at Wafer Level

Nico de Rooij, Danick Briand, Yves Pétremand, Rahel Strässle

needed. By an optimized patterning of the evaporated indium film and the lid, surface hermetic bonding on wafer level is reached without exceeding 140 °C in any step of the procedure. Different designs of the indium metallization and lid were tested to imp ...

Elsevier Science, Reg Sales Off, Customer Support Dept, 655 Ave Of The Americas, New York, Ny 10010 Usa2011

Destruction of valence-bond order in a S=1/2 sawtooth chain with a Dzyaloshinskii-Moriya term

Frédéric Mila, Ioannis Rousochatzakis

A small value of the spin gap in quantum antiferromagnets with strong frustration makes them susceptible to nominally small deviations from the ideal Heisenberg model. One such perturbation, the anisotropic Dzyaloshinskii-Moriya (DM) interaction, is an imp ...

2011

Structure and Bonding of Isoleptic Coinage Metal (Cu, Ag, Au) Dimethylaminonitrenes in the Gas Phase

Thomas Rizzo, Natalia Nagornova, Peter Chen

Dimethylaminonitrene complexes of IMesM+ (IMes = 1,3-bis(2,4,6-trimethylphenyl)- imidazol-2-ylidene; M = Cu, Ag, Au) were prepared in the gas phase and structurally characterized by high-resolution infrared spectroscopy of the cold species, ion-molecule re ...

American Chemical Society2010

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