Search results for "computational"

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

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.

Methods for the vibrational spectroscopy analysis of beers

2009

The main possibilities and drawbacks of vibrational spectroscopy techniques, infrared (both in the middle and near infrared ranges) and Raman, for the analysis of beers have been reviewed taking into consideration methods proposed in the scientific literature for the determination of as many as possible compounds and parameters of beers. Details about the procedures available and comments on the future developments in this field have been based on the experience of authors and extended checking of the characteristics of the procedures published till now.

ChemInform Abstract: Cyclic SiS2: A New Perspective on the Walsh Rules.

2012

Cyclic SiS2 is detected in the low-current dc discharge products of a mixture of SiH4 and H2S by Fourier transform microwave spectroscopy.

Theoretical investigation of the electronic structure of fullerenes

1994

Summary form only given. Research in the growing family of fullerene compounds are in continuous expansion. Much theoretical and experimental effort has been devoted to the study of the electronic properties these carbon cages present. However, although significant work has been done, the purpose of this paper is to provide a detailed theoretical analysis of the electronic properties of several fullerenes. We have calculated the electronic structure of these carbon cages within the valence effective Hamiltonian (VEH) approach. The calculated one-electron energy levels are correlated with experimental UPS spectra. The good correlation between calculated and experimental values shows VEH appr…

Liftings and extensions of operators in Brownian setting

2020

We investigate the operators T on a Hilbert space H which have 2-isometric liftings S with the property S ∗ S H ⊂ H . We show that such liftings are closely related to some extensions of T, which h...