Search results for "computation"
showing 10 items of 7362 documents
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
2020
Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind,…
Euclid preparation: XI. Mean redshift determination from galaxy redshift probabilities for cosmic shear tomography
2021
Ilbert, O., et al. (Euclid Collaboration)
Crystal structure and Hirshfeld surface analysis of [N(CH3)4][2,2′-Fe(1,7-closo-C2B9H11)2]
2017
Abstract This work investigates the meta -ferrabis(dicarbollide) anion that was isolated as salt of tetramethylammonium. The structure of the obtained crystal consisted of discrete [2,2′-Fe(1,7- closo -C 2 B 9 H 11 ) 2 ] − anions and disordered [N(CH 3 ) 4 ] + cations. The anion had a considerable chemical stability ensured by ionic and Van der Waals interactions. Thus, Hirshfeld surfaces and fingerprint plot were used to visualize, explore, and quantify intermolecular interactions in the crystal lattice of the title compound. This investigation proved that close contacts were dominated by H⋯H interactions.
Substituent effects on the mechanism changeover in a multipathway reaction: A model for the behavior of biological systems?
2009
By studying the rearrangement in dioxane/water of a series of (Z)-arylhydrazones of 5-amino-3- benzoyl-1,2,4-oxadiazole (1a-k) into the relevant (2-aryl-5-phenyl-2H-1,2,3-triazol-4-yl)ureas (2a-k) in a wide range of pS + (an operational scale of proton concentration in the mixed solvent used; dioxane/water, 1:1, v:v), the occurrence of three different reaction pathways (specific-acid- catalyzed, uncatalyzed, and general-base-catalyzed) for the relevant SNi process has been recently enlightened. The significantly different substituent effects on the three pathways cause some crossovers in the log kA,R versus pS + plots. Both the pS + value at which the crossover occurs and the width of the u…
Attacking TrustZone on devices lacking memory protection
2021
AbstractARM TrustZone offers a Trusted Execution Environment (TEE) embedded into the processor cores. Some vendors offer ARM modules that do not fully comply with TrustZone specifications, which may lead to vulnerabilities in the system. In this paper, we present a DMA attack tutorial from the insecure world onto the secure world, and the design and implementation of this attack in a real insecure hardware.
Comment on “Fatigability: A Prognostic Indicator of Phenotypic Aging”
2021
Automatic surrogate modelling technique selection based on features of optimization problems
2019
A typical scenario when solving industrial single or multiobjective optimization problems is that no explicit formulation of the problem is available. Instead, a dataset containing vectors of decision variables together with their objective function value(s) is given and a surrogate model (or metamodel) is build from the data and used for optimization and decision-making. This data-driven optimization process strongly depends on the ability of the surrogate model to predict the objective value of decision variables not present in the original dataset. Therefore, the choice of surrogate modelling technique is crucial. While many surrogate modelling techniques have been discussed in the liter…
Implementation techniques for the lattice Boltzmann method
2010
On the biradicaloid nature of long quinoidal oligothiophenes: experimental evidence guided by theoretical studies.
2007
ChemInform Abstract: Assignment of the Absolute Configuration and Total Synthesis of (+)-Caripyrin.
2015
The antifungal secondary metabolite (+)-caripyrin was studied by vibrational circular dichroism spectroscopy. Analysis of the recorded data, with the Boltzmann weighted-average of the spectra calculated at the B3LYP/6-311G(d,p) level of theory for all relevant conformers, unequivocally proved the (R,R)-configuration for the dextrorotatory natural product. Based on this finding, a short enantioselective synthesis of (+)-caripyrin was developed.