Search results for "Methods"

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis

2010

In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining this with fast-VSCF, an efficient direct evaluation of the ab initio potential-energy surface (PES), we introduce a general formalism for the computation of vibrational bound states of molecular systems exhibiting large-amplitude motion such as methyl-group torsion. We validate our approach on an analytical two-dimensional model and apply it to the methanol molecule. We show that curvilinear coordinates lead to a significant improvement in the VSC…

An improved immersed boundary method for curvilinear grids

2009

Abstract In the present paper we propose an extension of the direct-forcing immersed boundary technique, recently developed and employed by Verzicco and co-authors [Fadlun EA, Verzicco R, Orlandi P, Mohd-Yusof J. Combined immersed-boundary finite-difference methods for three-dimensional complex flow simulations. J Comput Phys 2000;161:35–60; Verzicco R, Fatica M, Iaccarino G, Moin P, Khalighi B. Large eddy simulation of a road vehicle with drag-reduction devices. AIAA J 2002;40(12):2447–55; Cristallo A, Verzicco R. Combined immersed boundary/large-eddy-simulations of incompressible three-dimensional complex flows. Flow Turbul Combust 2006;77(1–4):3–26.] and successively improved by Balaras …

Three-dimensional numerical simulations on wind- and tide-induced currents: The case of Augusta Harbour (Italy)

2014

The hydrodynamic circulation in the coastal area of the Augusta Bay (Italy), located in the eastern part of Sicily, is analysed. Due to the heavy contamination generated by the several chemical and petrochemical industries active in the zone, the harbour was declared a Contaminated Site of National Interest. To mitigate the risks connected with the industrial activities located near the harbour, it is important to analyse the hydrodynamic circulation in the coastal area. To perform such analysis, a parallel 3D numerical model is used to solve the Reynolds-averaged momentum and mass balance, employing the k-e turbulence model for the Reynolds stresses. The numerical model is parallelized usi…

Quantifying and Processing Biomedical and Behavioral Signals

2019

Customer data collection infrastructure and Customer Experience Management:The SAQ Case Study

2017

Channel integration makes Customer Experience Management more complex and requires from retailers a regeneration of their value proposition. A longitudinal case study reveal a hierarchical sequence of operant resource triad: cultural mindsets, strategic directions for designing value propositions, and a dynamic system of capabilities for continually renewing customer experiences. The implementation of a customer data collection infrastructure, the adoption of an iterative and sequential innovation process, and the mobilization of cross-functional and multidisciplinary project teams, will help develop the firm’s dynamic system of capabilities.

Comparison of virtual high-throughput screening methods for the identification of phosphodiesterase-5 inhibitors.

2011

Reliable and effective virtual high-throughput screening (vHTS) methods are desperately needed to minimize the expenses involved in drug discovery projects. Here, we present an improvement to the negative image-based (NIB) screening: the shape, the electrostatics, and the solvation state of the target protein’s ligand-binding site are included into the vHTS. Additionally, the initial vHTS results are postprocessed with molecular mechanics/generalized Born surface area (MMGBSA) calculations to estimate the favorability of ligand-protein interactions. The results show that docking produces very good early enrichment for phosphodiesterase-5 (PDE-5); however, in general, the NIB and the ligand-…

Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives.

2012

We compare the energetic and structural properties of fully optimized α-helical and antiparallel β-sheet polyalanines and the energetic differences between axial and equatorial conformations of three cyclohexane derivatives (methyl, fluoro, and chloro) as calculated using several functionals designed to treat dispersion (B97-D, ωB97x-D, M06, M06L, and M06-2X) with other traditional functionals not specifically parametrized to treat dispersion (B3LYP, X3LYP, and PBE1PBE) and with experimental results. Those functionals developed to treat dispersion significantly overestimate interaction enthalpies of folding for the α-helix and predict unreasonable structures that contain Ramachandran φ and …

BART: The Czech Autonomous Observatory

2010

The High Energy Astrophysics group of the stellar department of the Astronomical Institute in Ondřejov operates two small aperture robotic telescopes called BART and D50. Both telescopes are capable of making automatic followup observation of gamma-ray burst optical counterparts. This paper deals with the smaller telescope BART.

"Table 1" of "Measurements of the charge asymmetry in top-quark pair production in the dilepton final state at $\sqrt{s}=8$ TeV with the ATLAS detect…

2017

Unfolded distribution for the inclusive $\Delta|\eta|$ observable in the fiducial volume.

Jauno ķīmiķu skolas mācību satura sistematizēšana un izstrāde

2017

Jauno ķīmiķu skolas mācību satura sistematizēšana un izstrāde. Diča M., darba vadītājs Doc., Dr.ķīm. Logins J. Maģistra darbs, 64 lappuses, 8 attēli, 1 tabula, 23 literatūras avoti, 14 pielikumi. Latviešu valodā. Darba autore izpētījusi ārpusskolas darba organizēšanu ķīmijā, kā arī pedagoģiska un psiholoģiska rakstura zinātnisko literatūru, piedāvājot informāciju par ārpusskolas darba ķīmijas organizācijas formām, interaktīvām metodēm un ķīmijas eksperimenta nozīmi ķīmijas apguvē. Darba izstrādāti ieteikumi ārpusskolas nodarbībām un metodiskie materiāli Jauno ķīmiķu skolas nodarbībām, ko var izmantot ne tikai ārpusskolas pasākumos, bet arī mācību ārpusstundās ķīmijas apguvei.