Search results for "Hart"

Zum Akademiestreit als eine Stufe auf dem Weg des Künstlers in sich selbst. Carl Hauptmanns "Einhart der Lächler"

2016

W powieści „Einhart der Lächler“ Carl Hauptmann opisuje drogę życiową artysty, która okazuje się poszukiwaniem własnej tożsamości. Carl Hauptmann ubiera swą opowieść w popularną formę powieści edukacyjnej. Droga Einharta prowadzi przez instytucje sztuki, wówczas napiętnowane przez konflikt pomiędzy wykształceniem akademickim artysty a jego kreatywną wolnością. Poniższy tekst koncentruje się na osadzeniu tego napięcia w ramach historycznych. W dalszej części przedstawione zostaną powiązania głównego bohatera z zaprzyjaźnionym z Carlem Hauptmannem malarzem – Otto Muellerem.

Comparative theoretical study of the Ag–MgO (100) and (110) interfaces

1999

We have calculated the atomic and electronic structures of Ag–MgO(100) and (110) interfaces using a periodic (slab) model and an ab initio Hartree–Fock approach with a posteriori electron correlation corrections. The electronic structure information includes interatomic bond populations, effective charges, and multipole moments of ions. This information is analyzed in conjunction with the interface binding energy and the equilibrium distances for both interfaces for various coverages. There are significant differences between partly covered surfaces and surfaces with several layers of metal, and these can be understood in terms of electrostatics and the electron density changes. For complet…

Laser-induced enhancement of tunneling in NHD2

2012

We apply and explore techniques aiming at enhancing the tunneling by laser fields, originally developed for a one-dimensional model, to a complete six-dimensional vibrational model of the inversion motion in NHD(2). The computational study is performed with the multi-configuration time-dependent Hartree method. Assuming an ideal three-dimensional alignment we obtain a driven tunneling time twenty times smaller than the natural one, in rather good agreement with an oversimplified three-state model. In the case of one-dimensional alignment, a linearly polarized field leads to a poor enhancement of the tunneling probability, after averaging over the rotation about the alignment axis, whereas a…

A quantum dynamics study of the benzopyran ring opening guided by laser pulses

2014

Abstract The ring-opening photoisomerization of benzopyran, which occurs via a photochemical route involving a conical intersection, has been studied with quantum dynamics calculations using the multi-configuration time-dependent Hartree method (MCTDH). We introduce a mechanistic strategy to control the conversion of benzopyran to merocyanine with laser pulses. We use a six-dimensional model developed in a previous work for the potential energy surfaces (PES) based on an extension of the vibronic-coupling Hamiltonian model (diabatization method by ansatz), which depends on the most active degrees of freedom. The main objective of these quantum dynamics simulations is to provide a set of str…

Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect

2014

We present a full quantum-mechanical study of the laser control of the radiationless decay between the B3u(nπ(*)) and B2u(ππ(*)) states of pyrazine using the dynamic Stark effect. In contrast to our previous study [Sala et al., J. Chem. Phys. 140, 194309 (2014)], where a four-dimensional model was used, all the 24 degrees of freedom are now included in order to test the robustness of the strategy of control. Using a vibronic coupling Hamiltonian model in a diabatic representation, the multi-layer version of the multi-configuration time-dependent Hartree method is exploited to propagate the corresponding wave packets. We still observe a trapping of the wavepacket on the B2u(ππ(*)) potential …

Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved a…

2008

The theory and implementation of approximate coupled-cluster (CC), in particular approximate CC singles, doubles, triples, and quadruples methods, are discussed for general single-determinant reference functions. While the extension of iterative approximate models to the non-Hartree-Fock case is straightforward, the generalization of perturbative approaches is not trivial. In contrast to the corresponding perturbative triples methods, there are additional terms required for non-Hartree-Fock reference functions, and there are several possibilities to derive approximations to these terms. As it turns out impossible to develop an approach that is consistent with the canonical Hartree-Fock-base…

A comparative assessment of energy demand and life cycle costs for additive- and subtractive-based manufacturing approaches

2020

Abstract The applicability domain of Additive Manufacturing (AM) processes, apart from technological and quality results, relies on environmental and cost performance. These aspects still need to be better understood. To this aim, comparative analyses with conventional manufacturing routes are needed. In this paper, empirical cost and energy requirement models are suggested to assess subtractive- (machining) and additive- (Electron Beam Melting) based manufacturing approaches for the production of Ti-6Al-4V components. A life-cycle perspective is adopted, and all the steps from the input material production to the post-AM processing operations and the use phase are included. The analyses ha…

A risk assessment proposal for underground cavities in Hard Soils-Soft Rocks

2018

Abstract Underground calcarenite quarries in Marsala (Sicily) have been involved in a number of collapses that have, seriously damaged numerous buildings. The stability conditions were therefore examined in order to assess risk conditions within the historical centre of the town and the surrounding areas, which are subject to urban expansion. Starting with an extensive collection of historical information, the research was carried out through surveys of the cavities, systematic sampling of material, petrographic analysis and geotechnical testing. The results of laboratory tests and in situ investigations provided a geotechnical characterization of both the intact material and the rock mass.…

2016

The aryl hydrocarbon receptor interacting protein (AIP) founder mutation R304* (or p.R304* ; NM_003977.3:c.910C>T, p.Arg304Ter) identified in Northern Ireland (NI) predisposes to acromegaly/gigantism; its population health impact remains unexplored. We measured R304* carrier frequency in 936 Mid Ulster, 1,000 Greater Belfast (both in NI) and 2,094 Republic of Ireland (ROI) volunteers and in 116 NI or ROI acromegaly/gigantism patients. Carrier frequencies were 0.0064 in Mid Ulster (95%CI = 0.0027-0.013; P = 0.0005 vs. ROI), 0.001 in Greater Belfast (0.00011-0.0047) and zero in ROI (0-0.0014). R304* prevalence was elevated in acromegaly/gigantism patients in NI (11/87, 12.6%, P < 0.05), but n…

Recentrifuge: Robust comparative analysis and contamination removal for metagenomics

2017

Metagenomic sequencing is becoming widespread in biomedical and environmental research, and the pace is increasing even more thanks to nanopore sequencing. With a rising number of samples and data per sample, the challenge of efficiently comparing results within a specimen and between specimens arises. Reagents, laboratory, and host related contaminants complicate such analysis. Contamination is particularly critical in low microbial biomass body sites and environments, where it can comprise most of a sample if not all. Recentrifuge implements a robust method for the removal of negative-control and crossover taxa from the rest of samples. With Recentrifuge, researchers can analyze results f…