Search results for " Methods"

Ab initio calculations of the atomic and electronic structure of BaZrO3 (111) surfaces

2013

Abstract The paper presents and discusses the results of calculations of surface relaxations and energetics for the polar (111) surface of BaZrO 3 using a hybrid B3LYP description of exchange and correlation. On the (111) surface, both Zr- and BaO 3 -terminations were analyzed. For both Zr and BaO 3 -terminated BaZrO 3 (111) surface upper layer atoms, with the sole exception of BaO 3 -terminated surface Ba atoms, relax inwards. The Zr-terminated BaZrO 3 (111) surface second layer Ba atoms exhibit the strongest relaxation between all Zr and BaO 3 -terminated BaZrO 3 (111) surface atoms. The calculated surface relaxation energy for Zr-terminated BaZrO 3 (111) surface is almost fifteen times l…

First principles calculations of SrZrO3 bulk and ZrO2-terminated (001) surface F centers

2016

Abstract Using a supercell model and B3PW hybrid exchange-correlation functional in the framework of the density functional theory (DFT), as it is implemented in the CRYSTAL computer code, we performed ab initio calculations for the F -center located in the SrZrO 3 bulk and on the ZrO 2 -terminated (001) surface. According to the results of performed relaxation of atoms around the defect, two nearest Zr and four Sr atoms are repulsed, but all oxygen atoms are attracted towards both, the bulk and (001) surface F -center. The displacement magnitudes of atoms surrounding the bulk F -center are smaller than around the (001) surface F -center. The B3PW calculated SrZrO 3 bulk optical band gap (5…

Electron delocalization in mixed-valence Keggin polyoxometalates. Ab initio calculation of the local effective transfer integrals and its consequence…

2002

We present a quantitative evaluation of the influence of the electron transfer on the magnetic properties of mixed-valence polyoxometalates reduced by two electrons. For that purpose, we extract from valence-spectroscopy ab initio calculations on embedded fragments the value of the transfer integrals between W nearest-neighbor atoms in a mixed-valence alphaPW(12)O(40) polyoxowolframate Keggin anion. In contradiction with what is usually assumed, we show that the electron transfer between edge-sharing and corner-sharing WO(6) octahedra have very close values. Considering fragments of various ranges, we analyze the accuracy of calculations on fragments based on only two WO(5) pyramids which s…

Analytical methods to determine cocaine contamination of banknotes from around the world

2008

Abstract The presence of cocaine in a significant number of UK pounds (Xxxx), Euros (€) and North American banknotes ($) in general circulation requires appropriate tools to do determinations. This article discusses the-state-of-the-art in the analysis of cocaine on banknotes. We summarize the usual extraction methods of currency samples and compare them, especially with respect to avoiding sample damage. We critically discuss analytical methods, namely gas chromatography (GC) and liquid chromatography (LC), capillary electrophoresis (CE), immunoassay, thermal desorption tandem mass spectrometry (TD-MS2) and ion-mobility spectrometry (IMS). We also review cocaine levels on banknotes around …

CMB Anisotropy Computations Using Hydra Gas Code

2014

From FFP6 to FFP11, we presented the advances in our Cosmic Microwave Background (CMB) anisotropy computations using N-body Hydra Codes. For such computations, codes without baryons were used: First sequential versions and afterwards parallel ones. With both of them we computed the weak lensing and the Rees-Sciama contributions to the CMB angular power spectrum. Using our numerical techniques, we reported a lensing effect higher than that estimated in previous papers (for very small angular scales). Our CMB computations require less interpolations and approximations than other approaches. This could explain part of our excess of power in lensing computations. Our higher time and angular res…

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

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…