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Photoelectrochemical (PEC) water splitting devices are envisioned to play a key role in the societal transition towards sustainable energy sources. In this context, multinary metal oxide semiconductors are the most promising candidates for the role of phot ...
Magnetic impurities on superconductors induce discrete bound levels inside the superconducting gap, known as Yu-Shiba-Rusinov (YSR) states. YSR levels are fully spin polarized such that the tunneling between YSR states depends on their relative spin orient ...
We investigate phase stability in all binary alloys comprised of elements from groups 4 (Ti, Zr, Hf), 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. First-principles calculations of the energy landscapes along crystallographic pathways that connect ...
The Swiss shell pioneer Heinz Isler (1926–2009) fundamentally challenged established shell design methods by introducing original methods of form finding based on gravity. He realised elegant and pure shell forms in reinforced concrete, incarnating the per ...
We study the microscopic origin of nonlocality in dense granular media. Discrete element simulations reveal that macroscopic shear results from a balance between microscopic elementary rearrangements occurring in opposite directions. The effective macrosco ...
We present the development of a multiphase adjoint for the Community Multiscale Air Quality (CMAQ) model, a widely used chemical transport model. The adjoint model provides location- and time-specific gradients that can be used in various applications such ...
Measurements of iodic acid, sulfuric acid and methanesulfonic acid concentration in the gas phase obtained with a nitrate chemical ionization mass spectrometer (we used an APi-TOF mass spectrometer produced by Tofwerk AG coupled with a Chemical ionization ...
Life has most likely originated as a consequence of processes taking place in non-equilibrium conditions (e.g. in the proximity of deep-sea thermal vents) selecting states of matter that would have been otherwise unfavorable at equilibrium. Here we present ...
Raw exhaust gases may contain notable levels of formaldehyde that can negatively impact the efficiency of after -treatment systems. In the selective catalytic reduction (SCR) of NOx over V2O5/WO3-TiO2, formaldehyde was found to react with NH3 to produce HC ...
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive o ...
