Search results for "COMPUTATION"

Improving the local vertex invariants in alkane graphs through a standard molecular orbital approach

2007

Abstract In this work, novel topological indices are introduced by the application of algorithms based on molecular orbital theory. Actually, the novel indices are obtained by computing new values of the local vertex invariants (LOVIs) in alkane graphs. The most significant result is the dramatic increase in the predictive capability achieved with the topological charge indices weighted according the new LOVIs’ values in the prediction of four key properties in the set of octane isomers, namely heat of atomization, molar refraction, heat of vaporization and boiling point.

Assessment of mechanisms driving non-linear dose-response relationships in genotoxicity testing.

2014

In genetic toxicology, risk assessment has traditionally adopted linear dose-responses for any compound that causes genotoxic effects. Increasing evidence of non-linear dose-responses, however, suggests potential cellular tolerance to low levels of many genotoxicants with diverse modes of action. Such putative non-linear dose-responses need to be substantiated by strong mechanistic data that identifies the mechanisms responsible for the tolerance to low doses. This can be achieved by experimental demonstration of cytoprotective mechanisms and by providing experimental support for the existence of tolerance mechanisms against low dose effects. By highlighting key experiments into low dose me…

Cover Feature: Total Synthesis of a Partial Structure from Arabinogalactan and Its Application for Allergy Prevention (Chem. Eur. J. 3/2021)

2020

Gabor systems and almost periodic functions

2017

Abstract Inspired by results of Kim and Ron, given a Gabor frame in L 2 ( R ) , we determine a non-countable generalized frame for the non-separable space AP 2 ( R ) of the Besicovic almost periodic functions. Gabor type frames for suitable separable subspaces of AP 2 ( R ) are constructed. We show furthermore that Bessel-type estimates hold for the AP norm with respect to a countable Gabor system using suitable almost periodic norms of sequences.

ENANTIOSELECTIVE REDUCTION OF PROCHIRAL KETONES PROMOTED BY AMINO AMIDE RUTHENIUM COMPLEXES: A DFT STUDY

2021

International audience; The origin of enantioselectivity in the reaction of chiral Ru amino amide complexes in the asymmetric transfer hydrogenation of acetophenone was investigated using DFT calculations. For the most stable active catalysts, the full free energy profiles for the reaction were calculated according to the concerted hydrogen transfer mechanism. We succeeded in reproducing the experimentally observed enantioselectivity for the studied Ru amino amide complexes. Our results indicate that the high enantioselectivity can be explained by a stabilizing CH-π interaction existing between the phenyl group of acetophenone and the aromatic substituent of the catalyst, which plays a sign…

ChemInform Abstract: New Developments in Nitrogen Fixation.

2010

The production of ammonia from atmospheric dinitrogen at room temperature and ambient pressure in analogy to nature is a long-term goal for coordination chemists. Novel reactions of N2 -containing transition metal complexes with H2 , the first side-on N2 -bridged structure of an actinide complex, and an interesting variation of synthetic N2 fixation are the key points addressed in this contribution. The results are related to the known chemistry of N2 complexes, and their significance is discussed with respect to enzymatic N2 fixation.

Dynamic 2- and 3-connectivity on planar graphs

1992

We study the problem of maintaining the 2-edge-, 2-vertex-, and 3-edge-connected components of a dynamic planar graph subject to edge deletions. The 2-edge-connected components can be maintained in a total of O(n log n) time under any sequence of at most O(n) deletions. This gives O(log n) amortized time per deletion. The 2-vertex- and 3-edge-connected components can be maintained in a total of O(n log2n) time. This gives O(log2n) amortized time per deletion. The space required by all our data structures is O(n).

Topological Approach to Analgesia

1994

Generation of TCR-Engineered T Cells and Their Use To Control the Performance of T Cell Assays

2015

Abstract The systematic assessment of the human immune system bears huge potential to guide rational development of novel immunotherapies and clinical decision making. Multiple assays to monitor the quantity, phenotype, and function of Ag-specific T cells are commonly used to unravel patients’ immune signatures in various disease settings and during therapeutic interventions. When compared with tests measuring soluble analytes, cellular immune assays have a higher variation, which is a major technical factor limiting their broad adoption in clinical immunology. The key solution may arise from continuous control of assay performance using TCR-engineered reference samples. We developed a simp…

Data for: Analytical induced force solution in conducting cylindrical bodies and rings due to a rotating finite permanent magnet

2019

Implementation of analytical current density solution in numerical calculations using Wolfram Mathematica software. THIS DATASET IS ARCHIVED AT DANS/EASY, BUT NOT ACCESSIBLE HERE. TO VIEW A LIST OF FILES AND ACCESS THE FILES IN THIS DATASET CLICK ON THE DOI-LINK ABOVE