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Using Separable Nonnegative Matrix Factorization Techniques for the Analysis of Time-Resolved Raman Spectra

Related publications (124)

Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles

Using a density-functional approach, we calculate the principal vibrational spectra of vitreous SiO2 and vitreous GeO2 and discuss their analogies and differences. For both glasses, we generate model structures consisting of a random network of corner-shar ...

2007

Application of Density Functional Theory and Vibrational Spectroscopy Toward the Rational Design of Ionic Liquids

Paul Joseph Dyson, Ana Vidis

D. functional theory methods in combination with vibrational spectroscopy are used to investigate possible variants of mol. structure of the ion pairs of several imidazolium-based ionic liqs. (ILs). Multiple stable structures are detd. with the anion posit ...

2007

Vibrational spectra of vitreous germania from first-principles

Alfredo Pasquarello, Luigi Giacomazzi

We report on a first-principles investigation of the structural and vibrational properties of vitreous germania (v-GeO2). Our work focuses on a periodic model structure of 168 atoms, but three smaller models are also studied for comparison. We first carry ...

2006

Efficient Stimulated Raman Pumping for Quantum-State Resolved Surface Reactivity Measurements

Thomas Rizzo, Rainer Beck, Plinio Maroni

We describe the use of stimulated Raman pumping in a molecular beam to perform quantum state resolved gas-surface reactivity measurements for molecules prepared in totally symmetric vibrational states. Vibrational states of homonuclear diatomics as well as ...

2006

Electronic spectroscopy of cold, protonated tryptophan and tyrosine

Thomas Rizzo, Sébastien Mercier

We report here a new method to obtain electronic spectra of biomolecular ions that are produced in the gas phase by electrospray and cooled to ~10K in a 22-pole ion trap, and we demonstrate this technique by applying it to protonated tryptophan and tyrosin ...

2006

Slow electron velocity-map imaging photoelectron spectra of the methoxide anion

Andreas Osterwalder

High resoln. anion photodetachment spectra are presented for the methoxide anion and its fully deuterated counterpart. The spectra were obtained with slow electron velocity-map imaging. Improved electron affinities are detd. for CH3O as 1.5690 +- 0.0019 eV ...

2006

Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra

Alfredo Pasquarello, Luigi Giacomazzi

We analyze the principal vibrational spectra of vitreous GeO2 and derive therefrom structural properties referring to length scales beyond the basic tetrahedral unit. We generate a model structure that yields a neutron structure factor in accord with exper ...

2005

Bond- and mode-specific reactivity of methane on Ni(100)

Plinio Maroni

In this work, the state-resolved reactivity of methane excited to different C-H stretch vibrations have been measured on a Ni(100) surface. Two kinds of experiments have been performed. In the first series of experiments, we have measured the reactivity of ...

EPFL2005

Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra

Alfredo Pasquarello

We determine the fraction f of B atoms belonging to boroxol rings in vitreous boron oxide through a first-principles analysis. After generating a model structure of vitreous B2O3 by first-principles molecular dynamics, we address a large set of properties, ...

2005

State-resolved gas-surface reactivity of methane in the symmetric C-H stretch vibration on Ni(100)

Thomas Rizzo, Rainer Beck, Plinio Maroni, Marco Sacchi, Thanh Tung Dang

The state-resolved reactivity of CH4 in its totally symmetric C-H stretch vibration (nu(1)) has been measured on a Ni(100) surface. Methane molecules were accelerated to kinetic energies of 49 and 63.5 kJ/mol in a molecular beam and vibrationally excited t ...

2005

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