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Toplam kayıt 22, listelenen: 1-10
Static and dynamic structure of monomers, dimers and trimers of HgCl2 from density-functional calculations
(Springer, 2012)
We report relativistic density-functional calculations for the equilibrium structures and the vibrational frequencies of the (HgCl2)(n) molecules with n = 1 to 3, as part of a broad exploration of the potential energy ...
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 ...
A simple method to determine high-accuracy refractive indices of liquid crystals and the temperature behavior of the related optical parameters via high-resolution birefringence data
(Elsevier, 2014)
We report new high-resolution experimental data for the optical birefringence over the temperature range spanning the nematic (N) and smectic A (Sm A) phases of various liquid crystals (LCs) by means of a rotating-analyzer ...
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 ...
Calculation of the Phase Diagrams For the Fluid-Solid and Solid-Solid (Delta-Delta(Loc)-Epsilon) Transitions in Molecular Nitrogen By Using Mean Field Model
(Editura Acad Romane, 2019)
The temperature-pressure (T-P) phase diagrams are calculated using the mean field models for the solid-fluid (first order) and, the solid-solid transitions of the delta-delta(loc) (second order) and delta(loc)-epsilon ...
Calculation of the Raman and IR frequencies from the volume data at high pressures in N-2
(Elsevier Gmbh, Urban & Fischer Verlag, 2018)
Raman and IR frequencies of N-2 in the molecular state are calculated as a function of pressure up to 160 GPa by using the volume data from the literature through the mode Gruneisen parameter. By determining the Gruneisen ...
Structure of trimers of group-2B metal dihalides from relativistic density-functional calculations
(Taylor & Francis Ltd, 2015)
We report density-functional calculations, carried out in a quantum-chemical approach using localised-Gaussians expansions of the Kohn-Sham orbitals, for metal dihalides trimers (MX2)(3), where X=Cl, Br, or I and M=Zn, Cd, ...
The origins of tetrahedral coordination in molten and glassy ZnCl2 and other group-2B metal dihalides
(Elsevier, 2014)
We report the results of first-principles calculations carried out within a relativistic density-functional method, on the molecular trimers of the MX2 compounds (with M = Zn or Cd and X = Cl, Br, or I), showing how a ...
Fluorescence study of film formation from PS/Al2O3 nanocomposites
(Elsevier Science Sa, 2014)
Steady state fluorescence (SSF) and UV-vis (UVV) techniques were used to study the film formation behavior of pyrene (P) labeled polystyrene (PS) latex and Al2O3 (PS/Al2O3) composites depending on PS particles size and ...
Fluorescence Study of Film Formation from PS Latex-TiO2 Composites: Effects of TiO2 Content, Film Thickness and Particle Size
(Amer Scientific Publishers, 2015)
Steady-state fluorescence (SSF) technique in conjunction with UV-visible (UVV) technique, atomic force microscope (AFM) and scanning electron microscope (SEM) is used for studying film formation from TiO2 covered polystyrene ...