Search results for "Methods"

Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

2013

A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T)), with affordable pcS-2 basis set and corresponding complete basis set results, estimated from calculations with the family of polarization-consistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and shieldings obtained with the significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected set of 37 calculation methods. It was possible to formulate a practical approach o…

Explicitly Correlated Electrons in Molecules

2011

Inter-and intra-tester reliability of a battery of cervical movement control dysfunction tests

2015

Abstract Background Apart from the cranio-cervical flexion test and the deep neck flexor endurance test, evidence related to reliability of cervical movement control dysfunction tests is lacking. Objectives This study investigated the inter- and intra-tester reliability of a battery of cervical movement control dysfunction tests and the effect of clinician experience on reliability in 15 patients with chronic neck pain and 17 non-neck pain controls. In addition, it explored whether impaired performance on this battery of tests was more frequently observed in the neck pain group. Design Inter and intra-tester reliability study. Method Participants were videotaped while performing a battery o…

A 9-level three-phase multilevel converter with harmonic mitigation and integrated battery balancing

2019

In this paper, a 9 level three-phase multilevel converter with a harmonic mitigation control method and an integrated battery balancing algorithm for automotive purpose is proposed. Each level of the converter is composed by a buck-boost converter and an h-bridge in cascaded connection. The control algorithm is implemented to achieve the harmonic mitigation on the output voltage waveform and to maintain the battery input voltages balanced. The design and operation of the system is described, and simulation study is reported using Matlab/Simulink platform.

The influence of the prior distribution on the uncertainty analysis assessment of an urban drainage stormwater quality model

2009

Eight-membered Rings with Two Heteroatoms 1,3

2008

This chapter deals with heterocine rings with two heteroatoms in a 1,3-relationship, namely 1,3-diazocine, 2H-1,3-oxazocine, 2H-1,3-thiazocine, 4H-1,3-dioxocin, and 4H-1,3-dithiocin. On the 4H-1,3-oxathiocin ring system, belonging to the diheterocine family, in the past decade, no chemistry was reported. This chapter covers the literature from 1996 to 2006 and also reports those articles published in 1995 which were not reported in CHEC-II(1996). In this edition, in addition to the uncondensed derivatives, eight-membered 1,2-heterocycles fused to five-, six-, and seven-membered carbocycles or heterocycles are covered. Bridged heterocines, which actually constitute the majority of the compou…

Big Data in metagenomics: Apache Spark vs MPI.

2020

The progress of next-generation sequencing has lead to the availability of massive data sets used by a wide range of applications in biology and medicine. This has sparked significant interest in using modern Big Data technologies to process this large amount of information in distributed memory clusters of commodity hardware. Several approaches based on solutions such as Apache Hadoop or Apache Spark, have been proposed. These solutions allow developers to focus on the problem while the need to deal with low level details, such as data distribution schemes or communication patterns among processing nodes, can be ignored. However, performance and scalability are also of high importance when…

Digital epidemiology: assessment of measles infection through Google Trends mechanism in Italy.

2019

Introduction. The primary aim of this study is to evaluate the temporal correlation between Google Trends and the data on measles infection arising from the conventional surveillance system, reported by the Istituto Superiore di Sanità's (ISS) bulletin. Moreover, this study is also aimed at forecasting the trends of the reported infectious diseases cases over time. Materials and Methods. The reported cases of measles were selected from January 2013 until October 2018. The data on Internet searches have been obtained from Google Trends; the research data referred to the first 48 weeks of year 2017 have been aggregated on a weekly basis. The search volume provided by Google Trends has a relat…

Multiscale modeling on biological systems

2018

Electronic aspects of the hydride transfer mechanism. Ab initio analytical gradient studies of the cyclopropenyl‐cation/lithium hydride model reactan…

1985

The electronic mechanisms of a model hydride transfer reaction are theoretically studied with ab inito RHF and UHF SCF MO procedures at the 4‐31G basis set level and analytical gradient methods. The model system describes the reduction of cyclopropenyl cation to cyclopropene by the oxidation of lithium hydride to lithium cation. The molecular fragments corresponding to the asymptotic reactive channels characterizing the stepwise mechanisms currently discussed in the literature have been characterized. The binding energy between the fragments is estimated within a simple electrostatic approximate scheme. The results show that a hydride‐ion mechanism is a likely pathway for this particular sy…