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We recently proposed a structural model for the Si!331"-!12!1" surface reconstruction containing silicon pentamers and adatoms as elementary structural building blocks. Using first-principles density functional theory we here investigate the stability of a ...
Crack onset strain measurements of a confined layer in tension provide the means for layer toughness estimation. The procedure can be simplified if steady-state conditions prevail starting from the commencement of crack propagation, an assumption frequentl ...
The hydroxylated surface structures of seven morphologically important crystallographic surfaces of hematite were calculated allowing the determination of the surface energies and, consequently,the hematite equilibrium morphology. The docking of two organi ...
Intrachain loop formation allows unfolded polypeptide chains to search for favorable interactions during protein folding. We applied triplet-triplet energy transfer between a xanthone moiety and naphthylalanine to directly measure loop formation in various ...
NH3 adsorption and dissociation on gallium-rich GaAs(0 0 1)-4 x 2 surface have been investigated using hybrid density functional theory. NH3 is found to adsorb molecularly onto GaAs(0 0 1)-4 x 2 via formation of a dative bond with an adsorption energy of 2 ...
In this work, I present the results of my studies on the state-resolved reactivity of silane (SiH4) on the Si(100)-(2x1) surface. The results demonstrate a co-existence of both a direct and a precursor mediated mechanisms for the dissociative chemisorption ...
We report here measurements of rovibrational levels in the electronic ground state of water at the previously inaccessible energies above 26,000 cm-1. The use of laser double-resonance overtone excitation extends this limit to 34,200 cm-1, which correspond ...
We derived an orbital dependent Kohn-Sham based scheme for the correction of the self-interaction error in DFT, which is particularly suited for the study of open shell molecular systems. Our approach is based on a weighted form of the Perdew and Zunger (P ...
Self-assembled monolayer-protected nanoparticles are promising candidates for applications, such as sensing and drug delivery, in which the molecular ligands' interactions with the surrounding environment play a crucial role. We recently showed that, when ...
Geometry and energy of the reactant (UO2(OH2)(5)center dot Cl+), the transition state (UO2(OH2)(5)center dot center dot center dot Cl+ double dagger), and the product (UO2Cl(OH2)(4)center dot OH2+) of the title reaction have been computed with complete act ...
