Browsing Chemistry by Title
Now showing items 202-221 of 234
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Temperature dependent lattice misfit and coherency of Al3X (X = Sc, Zr, Ti and Nb) particles in an Al matrix
(Elsevier, 2015-05-01)The lattice coherency and critical radii for Al3X precipitates in an aluminum matrix were computed using first-principles methods. From density functional perturbation theory and the quasi-harmonic approximation, the unit ... -
Theoretical Descriptors of Electrides
(American Chemical Society, 2018) -
Theoretical Investigation of Amino-Acid Adsorption on Hydroxylated Quartz Surfaces: Dispersion can Determine Enantioselectivity
(Royal Society of Chemistry, 2020-07-06) -
Theoretical Investigation of Polymorph- and Coformer-Dependent Photoluminescence in Molecular Crystals
(Royal Society of Chemistry, 2021-05-18) -
Theoretical Modeling of Structural Superlubricity in Rotated Bilayer Graphene, Hexagonal Boron Nitride, Molybdenum Disulfide, and Blue Phosphorene
(Royal Society of Chemistry, 2021-08-10) -
Thermal and Diffraction Studies of Phase-Transitions in the Incommensurate Compound [P(Ch3)(4)]2CuCl4
(1994-01)Calorimetric and x-ray-diffraction studies of the commensurate -
Thermal and lattice dynamical properties of Na8Si46 clathrate
(2001-07)The experimental heat capacity of Na8Si46 has been determined from 35-300 K, and its lattice parameters have been measured over the range 100-330 K. The experimental heat capacity and the thermal-expansion coefficient ... -
Thermal conductivities of a clathrate with and without guest molecules.
(1992)The thermal conductivities of Dianin's compd. [4-(p-hydroxyphenyl)-2,2,4-trimethylchroman] and its ethanol adduct in the temp. range 20-250 K are reported. This clathrate has the same stable structure both with and without ... -
Thermal conductivity of (Er1-xYx)(2)Ti2O7 pyrochlore oxide solid solutions
(2012-08)The thermal conductivities of pyrochlore oxide solid solutions of general formula (Er1-xYx)(2)Ti2O7 with 0 <= x <= 1 have been determined for high-quality single crystals aligned along the [110] direction, over the ... -
Thermal conductivity of an organic clathrate: Possible generality of glasslike thermal conductivity in crystalline molecular
(1997-04)No abstract available. -
Thermal, vibrational, and thermoelastic properties of Y2Mo3O12 and their relations to negative thermal expansion
(American Physical Society, 2014-07-21)Y2 Mo3O12, a material that exhibits negative thermal expansion (NTE) from 10 to 1173 K, offers an excellent opportunity to examine relationships between NTE and other physical properties over a wide temperature range. We ... -
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Thermodynamic Characterization of the Low-Temperature Phase-Transformations in Koh and Kod
(1988-10)No abstract available. -
Thermodynamic cycles of the alkali metal-ligand complexes central to electride formation
(Royal Society of Chemistry, 2017) -
A thermodynamic investigation of dynamical disorder in phase II of CBr4.
(1995)CBr4 is an archetypal example of a pseudospherical mol. that can form an orientationally disordered phase (phase I, 320 K < T < 365 K). At lower temps., phase II is the stable phase; although it must be more ordered than ... -
Thionation Reactions of 2-Pyrrole Carboxylates
(RSC, 2016) -
Topological constraints and the Makishima–Mackenzie model
(Elsevier, 2015-12-01)Computations of the elastic properties of networks with bond stretch and bond angle bend forces are carried out in order to study their behavior as a function of average coordination number. It is found that the elastic ... -
Transport properties of Na8Si46
(2001-10)We report on transport properties of polycrystalline Na8Si46 in the temperature range 10 to 300 K. The compound is a type I clathrate with Na incorporated into polyhedra formed by framework Si atoms. Seebeck coefficient ... -
Tuning the electronic behavior of Au nanoparticles with capping molecules
(2002-07)No abstract available. -