Search results for "Computation"

A Theoretical Study of the Relationship between the Electrophilicity ω Index and Hammett Constant σp in [3+2] Cycloaddition Reactions of Aryl Azide/A…

2016

The relationship between the electrophilicity ω index and the Hammett constant σp has been studied for the [2+3] cycloaddition reactions of a series of para-substituted phenyl azides towards para-substituted phenyl alkynes. The electrophilicity ω index—a reactivity density functional theory (DFT) descriptor evaluated at the ground state of the molecules—shows a good linear relationship with the Hammett substituent constants σp. The theoretical scale of reactivity correctly explains the electrophilic activation/deactivation effects promoted by electron-withdrawing and electron-releasing substituents in both azide and alkyne components.

Disorder in the crystals of trans-4-fluoroazoxybenzene. Synthesis, spectral properties, crystal structures and DFT calculations

2005

Abstract Two crystals of trans-4-fluoroazoxybenzene were obtained using two different methods. Oxidation of 4-fluoroazobenzene provided crystals of trans-4-fluoroazoxybenzene (I) consisting of two isomers; 51% α (ONN) and 49% β (NNO) isomer. From trans-amino-azoxybenzenes in Schiemann reaction it were obtained crystals of trans-4-fluoro-NNO-azoxybenzenes (II, β isomer) containing 4.7% of the α-isomer according to the HPLC analysis. The crystal structures of I and II were determined by the X-ray diffraction method. In the crystal I two nitrogen atoms of azoxy bridge and fluorine atom are disordered. In the crystal II, there are two independent molecules of trans-4-fluoroazoxybenzene; the mol…

Angular analysis of charged and neutral B → Kμ + μ − decays

2014

The angular distributions of the rare decays B → K+µ+µ- and B0 → K0 <inf>a</inf>Sμ+μ- are studied with data corresponding to 3 fb-1 of integrated luminosity, collected in proton-proton collisions at 7 and 8TeV centre-of-mass energies with the LHCb detector. The angular distribution is described by two parameters, FH and the forward-backward asymmetry of the dimuon system AFB, which are determined in bins of the dimuon mass squared. The parameter F<inf>H</inf> is a measure of the contribution from (pseudo)scalar and tensor amplitudes to the decay width. The measurements of A<inf>FB</inf> and F<inf>H</inf> reported here are the most precise to d…

Measurement of CP asymmetry in Bs0 → Ds ∓K± decays

2014

Journal of high energy physics 2018(3), 59 (2018). doi:10.1007/JHEP03(2018)059

Observation of an Excited $B^{\pm}_c$ Meson State with the ATLAS Detector

2014

A search for excited states of the B±c meson is performed using 4.9 fb-1 of 7 TeV and 19.2 fb-1 of 8 TeV pp collision data collected by the ATLAS experiment at the LHC. A new state is observed through its hadronic transition to the ground state, with the latter detected in the decay B±c→J/ψπ±. The state appears in the m(Bc±π+π-)-m(Bc±)-2m(π±) mass difference distribution with a significance of 5.2 standard deviations. The mass of the observed state is 6842±4±5 MeV, where the first error is statistical and the second is systematic. The mass and decay of this state are consistent with expectations for the second S-wave state of the B±c meson, B±c(2S).

Crystal and molecular structure studies of (Z)-N-methyl-C-4-substituted phenyl nitrones by XRD, DFT, FTIR and NMR methods

2017

Abstract (Z)-N-methyl-C-4-substituted phenyl nitrones –O+N(Me)=C(H)R (Z-2a R = 4-ClC6H4, Z-2b R = 4-NO2C6H4, Z-2c R = 4-CH3OC6H4) were synthesized and characterized by elemental analyses, FTIR, 1H, 13C and DEPT-135 NMR spectroscopy and also by single crystal X-ray diffraction (in the case of Z-2a and Z-2b). The geometries of the nitrone molecules Z-2a, Z-2b and Z-2c and their E-isomers; (E)-N-methyl-C-4-chlorophenyl nitrone E-2a, (E)-N-methyl-C-4-nitrophenyl nitrone E-2b and (E)-N-methyl-C-4-methoxyphenyl nitrone E-2c were optimized using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory. The theoretical vibrational frequencies obtained by DFT calculations are in go…

Systematic trends in (0 0 1) surface ab initio calculations of ABO 3 perovskites

2018

This work was supported by the Latvian Council of Science Grant No. 374/2012 and the Latvian National Research Program IMIS2. Many stimulating discussions with D. Vanderbilt, K.M. Rabe, M. Rohlfing, E. Heifets, J. Maier, G. Borstel and E.A. Kotomin are greatly acknowledged.

Many-body perturbation theory calculations using the yambo code

2019

Abstract yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo’s capabilities include the calculation of linear response quantities (both independent-particle and including electron–hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron–phonon i…

Computational Studies on BaCeO3 and BaZrO3 Derivatives.

2011

CUSHAW2-GPU: Empowering Faster Gapped Short-Read Alignment Using GPU Computing

2014

We present CUSHAW2-GPU to accelerate the CUSHAW2 algorithm using compute unified device architecture (CUDA)-enabled GPUs. Two critical GPU computing techniques, namely intertask hybrid CPU-GPU parallelism and tile-based Smith-Waterman map backtracking using CUDA, are investigated to facilitate fast alignments. By aligning both simulated and real reads to the human genome, our aligner yields comparable or better performance compared to BWA-SW, Bowtie2, and GEM. Furthermore, CUSHAW2-GPU with a Tesla K20c GPU achieves significant speedups over the multithreaded CUSHAW2, BWA-SW, Bowtie2, and GEM on the 12 cores of a high-end CPU for both single-end and paired-end alignment.