Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy
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Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...
Electrocatalysts play an important part on the route towards environmental friendly energy sources. They support modern technologies like fuel cells to move further away from the utilization of fossil fuels and the resulting CO2 emission into our atmospher ...
Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...
Collisions of excited neon atoms with ammonia molecules can lead to two reaction processes, dissociative ionisation and Penning ionisation. Both processes result in the ionisation of the ammonia molecule and redistribution of the electronic energy into the ...
Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...
We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...
The aim of this thesis is to explore the power and the limits of classical and quantum molecular modelling, for the investigation of the adsorption properties of microporous crystalline materials. The materials analyzed are metal organic frameworks (MOFs) ...
The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...
Ultraviolet photodissociation (UVPD) and IR–UV double-resonance spectroscopy are performed for bare and microhydrated complexes of Mn2+(benzo-15-crown-5), Mn2+(B15C5)(H2O)n (n = 0–2), under cold (∼10 K) gas-phase conditions. Density functional theory (DFT) ...