Vibrational recognition of adsorption sites for CO on platinum and platinum-ruthenium surfaces
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An integrated computational approach built on quantum mechanical (QM) methods, purposely tailored inter-and intra-molecular force fields and continuum solvent models combined with time-independent and timedependent schemes to account for nuclear motion eff ...
The development of nanostructured materials with predictable and controllable connectivity and functionalities has sparked a multitude of research directions. We have been studying emerging metal-org. framework (MOFs) systems aimed at applications that ben ...
In this thesis, I describe the design and first applications of a new molecular-beam/surface-science ultra-high vacuum apparatus. The new machine combines rovibrational state-selective infrared pumping of gas-phase reactants with reflection absorption infr ...
The high energy of hydrogen vibrations in solids is the origin of their strong impact on thermodynamic properties. The peculiar structure of complex hydrides amplifies this impact. We shed light on the vibrational properties of three allotropes of Ca(BH4)2 ...
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 ...
The quantum state-resolved reactivity S0 of SiH4 on Si(100)-2x1 has been measured for the first time for two vibrationally excited Si-H stretch local mode states (|2000> and |1100>) as well the ground state S0 as a function of translational energy En and s ...
The article describes the use of neutron scattering methods (including powder diffraction, vibrational and rotational spectroscopy, and quasi-elastic scattering) to enhance our understanding of the performance (or lack of performance) of novel storage and ...
The purpose of this study is to investigate the modes of vibration of the self-interstitial atoms and the vacancy in bcc iron and to estimate how the vibrational properties can affect the stability of these defects. The phonon density of states of the vaca ...
Infrared (IR) reflectivity spectra of nominally pure Pb(Zr1-xTix)O-3 ceramics with different Ti/Zr concentration (x = 0.42-0.58) were measured and evaluated, along with the time-domain terahertz transmittance spectra in the temperature range 10 K-900 K. Th ...
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 ...