Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water
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We report on a first-principles and experimental study of precipitation in supersaturated solid solutions of Mg-rich Mg–Nd alloys. A cluster expansion Hamiltonian combined with Monte Carlo simulations was used to calculate a metastable HCP temperature-comp ...
For the first time, inter-operator dependence of MRI based computational fluid dynamics (CFD) modeling of cerebrospinal fluid (CSF) in the cervical spinal subarachnoid space (SSS) is evaluated. In vivo MRI flow measurements and anatomy MRI images were obta ...
The interplay of secondary hydrogen bonds of 2- and 3-ethynylpyridine or ethynylbenzene with trimethylphosphate in tetrachloroethene was elucidated using FT-Raman spectroscopy and MP2/6-311 + G(d,p) calculations. The direct participation of C C moiety in t ...
We investigate the properties of electronic states and optical transitions in hexagonal GaAs quantum dots within Al0.3Ga0.7As nanowires, grown in axial direction [111]. Such dots are particularly interesting due to their high degree of symmetry. A streamli ...
The presence of elemental hydrogen is known to accelerate fatigue crack growth in aluminum alloys. However, a direct link between experimental data and the governing atomistic mechanisms has remained elusive. Here we present a series of computational studi ...
We present an ab initio study of the spin-resolved optical conductivity of two-dimensional (2D) group-VIB transition-metal dichalcogenides (TMDs). We carry out fully relativistic density-functional-theory calculations combined with maximally localized Wann ...
Applying pressure to water reduces the average oxygen-oxygen distance, and facilitates the delocalisation of protons along the hydrogen bond. This pressure-induced delocalisation is further enhanced by the quantum nature of hydrogen nuclei, which is very s ...
Typical operating conditions for mobile sensor systems, and in particular mobile robots, exhibit a wide range of mechanical disturbances due their ego-motion. Sensor systems mounted on these mobile platforms often suffer to varying degrees from these distu ...
In this research we study the berth allocation problem (BAP) in real time as disruptions occur. In practice, the actual arrival times and handling times of the vessels deviate from their expected or estimated values, which can disrupt the original berthing ...
Merge and divert. (±)-goniomitine was synthesized featuring two key steps: a) fragment coupling to functionalized cyclopentene by a novel palladium-catalyzed decarboxylative vinylation reaction and b) an unprecedented one-pot integrated oxidation/reduction ...