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Chemical Reactivity Perspective into the Group 2B Metals Halides
(Amer Chemical Soc, 2016)
Chemical reactivity descriptors within the conceptual density functional theory can be used to understand the nature of the interactions between two monomers of the Group 2B metal halides. This information might be valuable ...
High-resolution birefringence investigation of octylcyanobiphenyl (8CB): An upper bound on the discontinuity at the smectic-A to nematic phase transition
(Amer Physical Soc, 2013)
We report optical birefringence data by two different methods with high temperature resolution for octylcyanobiphenyl (8CB) near the smectic-A to nematic (Sm-A-N) phase transition temperature T-AN. Within the resolution ...
Growth and shape stability of Cu-Ni core-shell nanoparticles: an atomistic perspective
(Royal Soc Chemistry, 2018)
The growth and shape stability of bi-metallic cubic Cu-Ni nanoparticles are studied using atomic-level simulations. Cubic nano-crystals coated with an ultra-thin Cu layer can be readily obtained when Ni cubic nanoparticles ...
Structure and Raman Spectra in Cryolitic Melts: Simulations with an ab Initio Interaction Potential
(Amer Chemical Soc, 2014)
The Raman spectra of cryolitic melts have been calculated from molecular dynamics computer simulations using a polarizable ionic potential obtained by force-fitting to ab initio electronic structure calculations. Simulations ...
Elucidation of the atroposelectivity in the synthesis of axially chiral thiohydantoin derivatives
(Royal Soc Chemistry, 2020)
Recently, Sarigul and Dogan have synthesized a number of enantiomerically enriched axially chiral atropoisomeric 2-thiohydantoins by the reaction of c-amino acid ester salts and o-aryl isothiocyanates in the presence of ...
Shape-controlled growth of metal nanoparticles: an atomistic view
(Royal Soc Chemistry, 2016)
Recent developments in shape-controlled synthesis of metallic nano-particles present a promising path for precisely tuning chemical activity, selectivity, and stability of nano-materials. While previous studies have ...
Chaotic behavior of light-assisted physical aging in arsenoselenide glasses
(Amer Inst Physics, 2014)
The theory of strange attractors is shown to be adequately applicable for analyzing the kinetics of light-assisted physical aging revealed in structural relaxation of Se-rich As-Se glasses below glass transition. Kinetics ...
Breast Cancer Detection with Reduced Feature Set
(Hindawi Ltd, 2015)
This paper explores feature reduction properties of independent component analysis (ICA) on breast cancer decision support system. Wisconsin diagnostic breast cancer (WDBC) dataset is reduced to one-dimensional feature ...
