Search results for "Computation"
showing 10 items of 7362 documents
From magnetic to nonlinear optical switches in spin-crossover complexes
2013
ISI Document Delivery No.: 109TF Times Cited: 0 Cited Reference Count: 173 Lacroix, Pascal G. Malfant, Isabelle Real, Jose-Antonio Rodriguez, Vincent Wiley-v c h verlag gmbh Weinheim Si; Various attempts to combine magnetic and nonlinear optical (NLO) properties in a molecule are reviewed, with a special focus on the possibility of interplay between the magnetic component and the quadratic (proportional to E-2) NLO response. This multidisciplinary research leads to the idea of spin-crossover-induced (SCO-induced) NLO switching and is evaluated at the synthetic level, with insights provided by computational chemistry. The need for nontraditional experimental setups to record NLO properties i…
Structure‐Activity Relationships of Benzamides and Isoindolines Designed as SARS‐CoV Protease Inhibitors Effective against SARS‐CoV‐2
2020
Abstract Inhibition of coronavirus (CoV)‐encoded papain‐like cysteine proteases (PLpro) represents an attractive strategy to treat infections by these important human pathogens. Herein we report on structure‐activity relationships (SAR) of the noncovalent active‐site directed inhibitor (R)‐5‐amino‐2‐methyl‐N‐(1‐(naphthalen‐1‐yl)ethyl) benzamide (2 b), which is known to bind into the S3 and S4 pockets of the SARS‐CoV PLpro. Moreover, we report the discovery of isoindolines as a new class of potent PLpro inhibitors. The studies also provide a deeper understanding of the binding modes of this inhibitor class. Importantly, the inhibitors were also confirmed to inhibit SARS‐CoV‐2 replication in …
Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms
2021
Understanding magnetically induced currents (MICs) in aromatic or metallic nanostructures is crucial for interpreting local magnetic shielding and NMR data. Direct measurements of the induced currents have been successful only in a few planar molecules but their indirect effects are seen in NMR shifts of probe nuclei. Here, we have implemented a numerically efficient method to calculate gauge-including MICs in the formalism of auxiliary density functional theory. We analyze the currents in two experimentally synthesized gold-based, hydrogen-containing ligand-stabilized nanoclusters [HAu9(PPh3)8]2+ and [PtHAu8(PPh3)8]+. Both clusters have a similar octet configuration of Au(6s)-derived deloc…
Invariance of electrophilicity of independent fragments. Application to intramolecular diels-alder reactions
2010
Abstract We herein demonstrate that the global electrophilicity may be distributed into fragments within a single molecule by using an empirical partitioning scheme of the electronic chemical potential framed on the chemical potential inequality principle. Group electrophilicity for several fragments may thereby be defined. Their values show a remarkable stability, independent of the chemical environment they are attached to. The model is applied to asses the chemical reactivity of a series of fragments involved in intramolecular Diels–Alder reactions.
On the Computational Complexity of Binary and Analog Symmetric Hopfield Nets
2000
We investigate the computational properties of finite binary- and analog-state discrete-time symmetric Hopfield nets. For binary networks, we obtain a simulation of convergent asymmetric networks by symmetric networks with only a linear increase in network size and computation time. Then we analyze the convergence time of Hopfield nets in terms of the length of their bit representations. Here we construct an analog symmetric network whose convergence time exceeds the convergence time of any binary Hopfield net with the same representation length. Further, we prove that the MIN ENERGY problem for analog Hopfield nets is NP-hard and provide a polynomial time approximation algorithm for this p…
Descriptive Complexity, Lower Bounds and Linear Time
1999
This paper surveys two related lines of research: Logical characterizations of (non-deterministic) linear time complexity classes, and non-expressibility results concerning sublogics of existential second-order logic. Starting from Fagin’s fundamental work there has been steady progress in both fields with the effect that the weakest logics that are used in characterizations of linear time complexity classes are closely related to the strongest logics for which inexpressibility proofs for concrete problems have been obtained. The paper sketches these developments and highlights their connections as well as the obstacles that prevent us from closing the remaining gap between both kinds of lo…
Efficient and accurate methodology for solving multiserver retrial systems
2005
Proposed is a novel methodology for solving retrial systems which is based on the aggregation of levels of the Markov model beyond a given one. Its evaluation concludes that it is more accurate than previous approximations while requiring a low computational cost.
Use of wavelet for image processing in smart cameras with low hardware resources
2013
International audience; Images from embedded sensors need digital processing to recover high-quality images and to extract features of a scene. Depending on the properties of the sensor and on the application, the designer fits together different algorithms to process images. In the context of embedded devices, the hardware supporting those applications is very constrained in terms of power consumption and silicon area. Thus, the algorithms have to be compliant with the embedded specifications i.e. reduced computational complexity and low memory requirements. We investigate the opportunity to use the wavelet representation to perform good quality image processing algorithms at a lower compu…
New super-orthogonal space-time trellis codes using differential M-PSK for noncoherent mobile communication systems with two transmit antennas
2010
Published version of an article in the journal: Annals of Telecommunications-Annales Des Telecommunications. Also available from the publisher at: http://dx.doi.org/10.1007/s12243-010-0191-1 In this paper, we develop super-orthogonal space-time trellis codes (SOSTTCs) using differential binary phase-shift keying, quadriphase-shift keying and eight-phase shift keying for noncoherent communication systems with two transmit antennas without channel state information at the receiver. Based on a differential encoding scheme proposed by Tarokh and Jafarkhani, we propose a new decoding algorithm with reduced decoding complexity. To evaluate the performance of the SOSTTCs by way of computer simulat…
Irrelevant Features, Class Separability, and Complexity of Classification Problems
2011
In this paper, analysis of class separability measures is performed in attempt to relate their descriptive abilities to geometrical properties of classification problems in presence of irrelevant features. The study is performed on synthetic and benchmark data with known irrelevant features and other characteristics of interest, such as class boundaries, shapes, margins between classes, and density. The results have shown that some measures are individually informative, while others are less reliable and only can provide complimentary information. Classification problem complexity measurements on selected data sets are made to gain additional insights on the obtained results.