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Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...
Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...
Hierarchical density estimates for data clustering, visualization, and outlier detection
(ACMNew York, 2015-07)
An integrated framework for density-based cluster analysis, outlier detection, and data visualization is introduced in this article. The main module consists of an algorithm to compute hierarchical estimates of the level ...
Synthesis and structure of a praseodymium (III) complex with carboxylate ligand: A thermal and spectroscopic study
(Elsevier B.V., 2018-10-01)
One Pr(III) lanthanide ion complex was initially synthesized and characterized by TGA-DSC in air atmosphere, as well as characterized by CHN elemental analysis, defining the stoichiometric ratio as Pr(DMBz)(3). The gaseous ...
Unraveling the selectivity patterns in phosphine-catalyzed annulations of azomethine imines and allenoates
(American Chemical Society, 2020)
The mechanism and selectivity of phosphine-catalyzed [3 + 2] and [3 + 3] annulations of azomethine imines and allenoates have been computationally studied. Exploration of the potential energy surface reveals that the ...
A density functional theory study of the mechanisms and energetics of graphene-like structures growth on palladium
(Trade Science, 2011-05)
Density functional theory st udies were performed to und erstand the early stage of graphene like structures nucleation and growth on Pd. Th e adsorption of C atoms on four Pd(111) surface models was examine d. We found ...
Interrelations between EOS parameters and cohesive energy of transition metals: Thermostatistical approach, ab initio calculations and analysis of “universality” features
(Pergamon-Elsevier Science Ltd, 2017-08-21)
We present a theoretical analysis of the equation of state (EOS) of metals using a quasi-harmonic Einstein model with a dimensionless cohesive energy versus distance function (F(z)) involving the Wigner-Seitz radius and a ...
Weighing the galactic disc using the Jeans equation: lessons from simulations
(2016)
Using three-dimensional stellar kinematic data from simulated galaxies, we examine the efficacy of a Jeans equation analysis in reconstructing the total disk surface density, including the dark matter, at the 'Solar' radius. ...