Insight in the steric and electronic parameters governing isomerization processes in artificial molecular motors is essential in order to design more advanced motor systems. A subtle balance of steric parameters and the combination of helical and central chirality are key features of light-driven unidirectional rotary molecular motors constructed so far. In an approach to decrease the steric hi...

The basis-set convergence of singlet and triplet pair energies of coupled-cluster theory including single and double excitations is accelerated by means of extrapolations based on the distinct convergence behaviors of these pairs. The new extrapolation procedure predicts a nonrelativistic Born–Oppenheimer inversion barrier of 1767 ± 12 cm−1 for NH3. An effective one-dimensional, vibrationally a...

Fluorescence excitation spectra, at resolution 0.02 cm, in the system à A92X̃ A8 were recorded for acetaldehyde in a supersonic jet. We performed full rotational analysis of bands 140 150 n and 140 150 n , for n50 – 4, in which 14 and 14 denote the two inversion tunneling components of the aldehyde hydrogen out of plane bending, in the vibrational ground state of à A9. Torsional levels from near...

Electronic structure methods have been applied to calculate the gas and aqueous phase reaction energies for base-induced rearrangements of N-chloropiperidine, N-chloro-3-(hydroxymethyl)piperidine, and N-chloro-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine. These derivatives have been selected as representative models for studying the chemical fate of environmentally relevant chloramines. The p...

Real-time matrix inversion is a key enabling technology in multiple-input multiple-output (MIMO) communications systems, such as 802.11n. To date, however, no matrix inversion implementation has been devised which supports real-time operation for these standards. In this paper, we overcome this barrier by presenting a novel matrix inversion algorithm which is ideally suited to high performance ...

We have studied the mechanism of the initial stages of nitrogen-doped single-walled carbon nanotube growth illustrated for the case of a floating catalyst chemical vapor deposition system, which uses carbon monoxide (CO) and ammonia (NH(3)) as precursors and iron as a catalyst. We performed first-principles electronic-structure calculations, fully incorporating the effects of spin polarization ...

Advanced site-specific determination of grain protein content by remote sensing can provide opportunities to optimize the strategies for purchasing and pricing grain, and to maximize the grain output by adjusting field inputs. Field experiments were performed to study the relationship between grain quality indicators and foliar nitrogen concentration. Foliar nitrogen concentration at the anthes...

In this paper we propose a transform method to compute the prices and greeks of barrier options driven by a class of Lévy processes. We derive analytical expressions for the Laplace transforms in time of the prices and sensitivities of single barrier options in an exponential Lévy model with hyper-exponential jumps. Inversion of these single Laplace transform yields rapid, accurate results. The...