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We report here the first fully oh initio determination of C-13 NMR spectra for several crystal structures of cholesterol, observed in various biomaterials. We combine Gauge-Including Projector Augmented Waves (GIPAW) calculations at relaxed structures, ful ...
We derive bounds on the expected loss for authenti-cation protocols in channels which are constrained due to noisyconditions and communication costs. This is motivated by anumber of authentication protocols, where at least some partof the authentication is ...
We investigate the bulk band structures and the surface states of Bi2Se3 and Bi2Te3 topological insulators using first-principles many-body perturbation theory based on the GW approximation. The quasiparticle self-energy corrections introduce significant c ...
Use of the non-local correlation functional vdW-DF (from 'van der Waals density functional'; Dion M et al 2004 Phys. Rev. Lett. 92 246401) has become a popular approach for including van der Waals interactions within density functional theory. In this work ...
Pd nanoparticles (NPs) with a small size and narrow size distribution were prepared from the decomposition of Pd(OAc)(2) in a series of hydroxyl-functionalized ionic liquids (ILs) comprising the 1-(2'-hydroxylethyl)-3-methylimidazolium cation and various a ...
N,N-Dimethylaminodiboranate complexes with praseodymium, samarium, erbium, and uranium, which are potential chemical vapor deposition precursors for the deposition of metal boride and oxide thin films, have been investigated by DFT guided by field-ionizati ...
We investigate the crossover from Bardeen-Cooper-Schrieffer (BCS) superfluidity to Bose-Einstein condensation (BEC) in a two-dimensional Fermi gas at T = 0 using the fixed-node diffusion Monte Carlo method. We calculate the equation of state and the gap pa ...
We use ab initio density functional calculations to investigate the structural stability and vibrational spectra of small boron aggregates in different charge states. In search of candidates for the largest stable 2D boron aggregates, we focus on systems w ...
This work presents an approach for both distributed synthesis and control for a network of discrete-time constrained linear systems without central coordinator. Every system in the network is dynamically coupled to a number of neighboring systems and it is ...
This work presents an approach for both dis- tributed synthesis and control for a network of discrete-time constrained linear systems without central coordinator. Every system in the network is dynamically coupled to a number of neighboring systems and it ...
