PURPOSE Limb length inequality and epiphyseodesis timing calculations are common in pediatric orthopedics. The multiplier method developed by Paley et al. has significantly simplified the calculation of ultimate limb length. The calculation of limb length inequality has also become very simple for congenital limb length inequalities. However, the equations for limb length inequality from acquir...

Converged approximate density functional calculations usually do not bind anions due to large self-interaction error. But Hartree-Fock (HF) calculations have no such problem, producing negative HOMO energies. Thus, electron affinities can be calculated from density functional total energy differences using approximations such as PBE and B3LYP, evaluated on HF densities (for both anion and neutr...

Histone deacetylases (HDACs) have emerged as important drug targets in epigenetics. The most common HDAC inhibitors use hydroxamic acids as zinc binding groups despite unfavorable pharmacokinetic properties. A two-stage protocol of M05-2X calculations of a library of 48 fragments in a small model active site, followed by QM/MM hybrid calculations of the full enzyme with selected binders, is use...

N-type AlxGa12xN exhibits a dramatic decrease in the free-carrier concentration for x>0.40. Based on first-principles calculations, we propose that two effects are responsible for this behavior: ~i! in the case of doping with oxygen ~the most common unintentional donor!, a DX transition occurs, which converts the shallow donor into a deep level; and ~ii! compensation by the cation vacancy (VGa ...

Alternative wide band Low-Noise Amplifier (LNA) topologies to be used for highly integrated CMOS transceivers are investigated. A methodology that systematically generates all the LNA topology options with 2 Voltage Controlled Current Sources (VCCS) is presented. Next to wellknown circuits such as the common gate stage and shunt series feedback common source stage, 2 alternative LNA topology ar...

One of the most common approaches to speech synthesis is the concatenation of diphones, extracted from a previously recorded database. The prosodic parameters of the recorded speech fragments have to be adapted to the specifications of the new utterances to be synthesized. In this paper, the deterministic plus stochastic model of speech is used to modify and smoothly concatenate the analyzed di...

In this paper we combine high level theoretical calculations (RI-MP2/def2-TZVP) with Cambridge Structural Database (CSD) analysis to demonstrate the importance of carbon bonding in cyclobutane rings. The higher ability of four-membered rings to interact with electron rich molecules is rationalized using several computational tools, including molecular electrostatic potential surfaces, energetic...

Large collections of text documents are increasingly common, both in business and personal information environments. Tools from the field of information visualisation are being used to help users make sense of and extract useful knowledge from such collections. Flat text collections are often visualised using distance calculations between documents and subsequent (distance-preserving) projectio...

In this paper, we present a problem solving environment (PSE) for the large scale electronic structure calculations based on the O(N) tight binding method. We have developed a simulator named Fujitsu Tight binding Simulator (FuTiS). By implementing the O(N) method on parallel computers and introducing a common interface, we can perform the electronic structure simulations involving more than a ...