Localized electron dynamics in attosecond-pulse-excited molecular systems: Probing the time-dependent electron density by sudden photoionization

in Physical Review. A (2012)

Ultrafast UV excitation can prepare a nonstationary coherent superposition of molecular electronic states. The purely electronic dynamics before the onset of nuclear motion can be probed by a sudden XUV ... [more ▼]

Ultrafast UV excitation can prepare a nonstationary coherent superposition of molecular electronic states. The purely electronic dynamics before the onset of nuclear motion can be probed by a sudden XUV ionization of the electronic wave packet. Dynamical computations at the many-electron level on the LiH and 1-azabicyclo[3.3.3]undecane (C10H19N) molecules showthat molecular frame photoelectron angular distributions reflect the spatial localization and undulations of the electronic coherent superposition accessed by the initial ultrafast UV excitation. The sudden ionization is sensitive to interference effects. [less ▲]

Theoretical investigation of the electronic dynamics induced by short pulses and study of the ionization of ABCU in strong fields

Poster (2012, February 15)

Magnetostructural effects in ligand stabilized Pd13 cluster: a density functional theory study.

Poster (2012)

Magnetostructural effects in ligand stabilized Pd13 clusters: a density functional theory study

in Nanoscale (2012), 4(14), 4138-4147

20-Nanogold Au20(Td) and Low-Energy Hollow Cages: Void Reactivity

in Advances in the Theory of Quantum Systems in Chemistry and Physics (2012)

Stabilization of merocyanine by protonation, charge and external electric fields and effects on the isomerization of spiropyran: a computational study

in Theoretical Chemistry Accounts : Theory, Computation, & Modeling (2012), 131

Angular-resolved Photoelectron Spectroscopy of Superatom Orbitals of Fullerenes

in Physical Review Letters (2012), 108(17), 173401

Structural and morphological Control of TiO2 nanoparticles by selective adsorption of organic molecules

Poster (2011, September)

Semiconducting nanocrystals with tailored shapes have been widely investigated in the past decades because of their many shape-dependant properties. Anatase, a metastable phase of the titanium dioxyde ... [more ▼]

Semiconducting nanocrystals with tailored shapes have been widely investigated in the past decades because of their many shape-dependant properties. Anatase, a metastable phase of the titanium dioxyde (TiO2), is one of the most interesting material in many applications, such as photocatalysis, photovoltaics, photo/electrochromics or sensors. [1] In addition to an influence of the nanoparticles size, recent works on the anatase phase demonstrated the effect of the expressed surfaces nature on the nanoparticles photoreactivity. [2] Sol-gel method has been used to obtain a wide range of anatase nanoparticles sizes and morphologies by the control of concentrations, ions in solution, solution acidity and aging parameters. [3] In order to avoid the brookite phase often obtained with the anatase phase, microwave heating was efficiently used. Furthermore, conventional heating method has been compared with hydrothermal and microwave activated synthesis. The precise morphological control has been achieved by selective adsorption of organic molecules during synthesis: different shapes of anatase nanoparticles have been synthesized. [4,5]. The influences of synthesis parameters and the organic molecules nature on the nanoparticles structure and morphology have been analysed with various techniques, such as XRD and HRTEM. [less ▲]

QUASICLASSICAL IMPLEMENTATION OF AN EXACT LEARNING ALGORITHM IN A SINGLE DOPANT DEVICE

Poster (2011, May 30)

Balanced ternary addition using a gated silicon nanowire

in Applied Physics Letters (2011), 99(26), 263109