The stepwise catalytic reduction of carbon dioxide (CO2) to formic acid, formaldehyde, and methanol opens non-fossil pathways to important platform chemicals. The present article aims at identifying molecular control parameters to steer the selectivity to ...
Advances in additive manufacturing have enabled a new generation of materials with advantageous properties inherent to their architecture. Recently, architected materials with periodic arrangements of plates, called plate-lattice materials, have been devel ...
This study, which complements a first mineralogical work, presents detailed petrographic and chemical data on the sequences of clay infillings commonly found in serpentine veins of reactivated faults from the New Caledonian peridotite formation. Chemical t ...
Transparent conductive oxides (TCOs) are semiconductor-like materials that exhibit high electrical conductivity and high optical transparency combined. They are adopted in various applications ranging from gas sensors, to electrochromic windows, to photovo ...
In this thesis, Ni catalysts derived from perovskite-type metal oxides (PMO, general formula ABO3, A=lanthanide or earth alkaline element, B=transition metal) are investigated as a potential class of materials, which are able to overcome thechallenges of c ...
Proton exchange membrane water electrolysis (PEMWE) is a promising technology for electricity-to-fuel conversion which allows for direct production of hydrogen from water. One of the key problems limiting widespread implementation of PEMWE into energy syst ...
Using ab initio simulations on Fe-Ni-S-C-O-Si liquids, we constrain the origin and composition of the low-velocity layer E′ at the top of Earth's outer core. We find that increasing the concentration of any light element always increases velocity and so a ...
Catalyst design for selective hydrogenations is of major importance for the manufacturing of fine chemicals. Catalytic procedure which uses scarce and expensive noble metals is very challenging in terms of exclusive attack of a single functionality or subs ...
First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...
We present a first-principles investigation of the excited-state properties of electron acceptors in organic photovoltaics including C-60, C-70, [6,6]-phenyl-C-61-butyric-acid-methyl-ester ([C-60] PCBM), and bis-[C-60] PCBM usingmany-body perturbation theo ...
Density Functional Theory (DFT) and its time-dependent extension (TDDFT) have become two of the most popular approaches for computer simulations of the electronic structure and response properties of quantum systems. A reasonable compromise between accurac ...
The photoexcitation and photoionization dynamics of sodium atoms deposited on the surface of helium nanodroplets and aromatic molecules (aniline, phenol and toluene) embedded in the interior of droplets have been investigated by a variety of spectroscopic ...
