Preparation of state purified beams of He, Ne, C, N, and O atoms

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Visualization of electronic density

The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-d ...

Elsevier Science Bv2015

Effects of the Discharge Parameters on the Efficiency and Stability of Ambient Metastable-Induced Desorption Ionization

Mario Andres Chavarria Varon, Xiao Sheng Zhang

Ionization efficiency is an important factor for ion sources in mass spectrometry and ion mobility spectrometry. Using helium as the discharge gas, acetone as the sample, and high-field asymmetric ion mobility spectrometry (FAIMS) as the ion detection meth ...

Iop Publishing Ltd2015

Ultrafast Photophysics of Transition Metal Complexes

Majed Chergui

CONSPECTUS: The properties of transition metal complexes are interesting not only for their potential applications in solar energy conversion, OLEDs, molecular electronics, biology, photochemistry, etc. but also for their fascinating photophysical properti ...

American Chemical Society2015

Ultrafast electronic and vibrational relaxations in mixed-ligand dithione-dithiolato Ni, Pd, and Pt complexes

Majed Chergui, Frank van Mourik, Andrea Cannizzo, Ahmad Odeh

Ultrafast excited-state dynamics of planar Pt, Pd, and Ni dithione-dithiolato complexes were investigated by transient absorption spectroscopy on the femtosecond-picosecond timescale. All studied complexes show a common photobehaviour, although individual ...

Royal Society of Chemistry2014

Ab initio simulation of particle momentum distributions in high-pressure water

Michele Ceriotti

Applying pressure to water reduces the average oxygen-oxygen distance, and facilitates the delocalisation of protons along the hydrogen bond. This pressure-induced delocalisation is further enhanced by the quantum nature of hydrogen nuclei, which is very s ...

IOP Publishing Ltd2014

Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study

Alfredo Pasquarello, Jan Felix Binder

Using a density-functional scheme, we study the migration of a single O atom in a (110) plane between two adjacent bond-center sites in bulk Si. The minimum energy migration path is found through the nudged elastic band method within a generalized gradient ...

American Physical Society2014

Communication: Angular momentum alignment and fluorescence polarization of alkali atoms photodetached from helium nanodroplets

The theory of photofragments angular momentum polarization is applied to the photodetachment of an electronically excited alkali atom from a helium nanocluster (N = 200). The alignment of the electronic angular momentum of the bare excited alkali atoms pro ...

Amer Inst Physics2013

X-ray Absorption Spectroscopy of Ground and Excited Rhenium–Carbonyl–Diimine Complexes: Evidence for a Two-Center Electron Transfer

Majed Chergui, Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Van Thai Pham, Amal El Nahhas, Renske Marjan van der Veen, Frederico Alves Lima

Steady-state and picosecond time-resolved X-ray absorption spectroscopy is used to study the ground and lowest triplet states of ReX(CO)(3)(bpy), X = Etpy (n = 1), Cl, or Br (n = 0). We demonstrate that the transient spectra at both the Re L3- and Br ...

Amer Chemical Soc2013

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