Publication

Quantitative Analysis of Nanorough Hydrogenated Si(111) Surfaces through Vibrational Spectral Assignment by Periodic DFT Calculations br

Related publications (35)

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

This thesis studies carbon nanotubes using state-of-the-art computational methods. Using large-scale quantum-mechanical calculations, based on density-functional-theory, we investigate several important aspects of the physics and chemistry of single-walled ...

EPFL2014

Characterization of the quasi-one-dimensional compounds delta-(EDT-TTF-CONMe2)(2)X, X=AsF6 and Br by vibrational spectroscopy and density functional theory calculations

Agnes Antal

We have investigated the infrared spectra of the quarter-filled charge-ordered insulators delta-(EDT-TTF-CONMe2)(2)X (X=AsF6, Br) along all three crystallographic directions in the temperature range from 300 to 10 K. DFT-assisted normal mode analysis of th ...

Amer Inst Physics2014

Vibrational Activation of Methane Chemisorption: The Role of Symmetry

Rainer Beck, Hirokazu Ueta, Phil Morten Hundt, Maarten Eduard van Reijzen

Quantum state-resolved reactivity measurements probe the role of vibrational symmetry on the vibrational activation of the dissociative chemisorption of CH4 on Pt(111). IR–IR double resonance excitation in a molecular beam is used to prepare CH4 in all thr ...

Amer Chemical Soc2014

Origin of the large anharmonicity in the phonon modes of LiBH4

The dynamics and bonding of the complex hydride LiBH4 have been investigated by vibrational spectroscopy and density functional theory (DFT). The combination of infrared, Raman, and inelastic neutron-scattering (INS) spectroscopies on hydrided and deuterat ...

2013

Photophysics and Photochemistry from First Principles

Matteo Guglielmi

Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...

EPFL2010

, ,

A joint experimental and first-principles quantum chemical study of the vibration-rotation states of the water molecule up to its first dissociation limit is presented. Triple-resonance, quantum state selective spectroscopy is used to probe the entire ladd ...

2009

We have measured the rovibrational levels in the electronic ground state of the water molecule at the previously inaccessible energies above 26000 cm-1. The use of laser double-resonance overtone excitation combined with laser-induced fluorescence (LIF) ph ...

EPFL2008

First principles vibrational spectra of tetrahedrally-bonded glasses

Luigi Giacomazzi

Disordered oxides, such as vitreous silica (v-SiO2) and vitreous germania, (v-GeO2) and chalcogenide glasses, such as vitreous germanium diselenide (v-GeSe2) are currently key materials in many technological fields, ranging from Si-based microelectronic to ...

EPFL2007

Surface and bulk structure of poly-(lactic acid) films studied by vibrational sum frequency generation spectroscopy

Sylvie Roke

The surface and bulk structure of various poly-(lactic acid) (PLA) films were examined by vibrational sum frequency generation (VSFG). In contrast to linear infrared spectroscopy, the VSFG spectra show significantly different characteristics in the CH stre ...

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