Browsing Chemistry by Title
Now showing items 33-52 of 234
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Combinatorial Investigations of Ni-Si Negative Electrode Materials for Li-Ion Batteries
(IOPscience, 2015-06-30)Sputtered thin films in the Ni-Si system (0 ≤ x ≤ 0.65 in NixSi1-x) were studied for use as anode materials in Li-ion cells. All compositions were found to be amorphous. The Ni in Ni-Si films was found to suppress the ... -
Combinatorial Study of the Si-Sn-O System as Negative Electrode Materials in Li-Ion Cells
(The Electrochemical Society, 2015-11-17)SixSnyO1-x-y films with 0.45 < x < 0.80, 0.05 < y < 0.35, and 0.05 < (1-x-y) < 0.40 have been prepared using a magnetron sputtering method. All compositions had an amorphous structure and good capacity retention. Reversible ... -
Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction
(American Chemical Society, 2018) -
A computational exploration of the crystal energy and charge carrier mobility landscapes of the chiral [6]helicene molecule
(Royal Society of Chemistry, 2018) -
Computational Modeling of Piezochromism in Molecular Crystals
(American Institute of Physics, 2020-06-15) -
Conversion of F-BODIPYs to Cl-BODIPYs: Enhancing the Reactivity of F-BODIPYs
(2013-01)A new method for the synthesis of Cl-BODIPYs from F-BODIPYs is reported, merely requiring treatment of the F-BODIPY with boron trichloride. Cl-BODIPYs are exploited as synthetic intermediates generated in situ for the ... -
Correct charge transfer in CT complexes from the Becke’05 density functional
(American Institute of Physics, 2018) -
Crystal-energy landscapes of active pharmaceutical ingredients using composite approaches
(Royal Society of Chemistry, 2019-08-31) -
Decarboxylative Arylation of Substituted Pyrroles N-protected with 2-(Trimethylsilyl) ethoxymethyl (SEM)
(Canadian Journal of Chemistry, 2018)Palladium-catalyzed decarboxylative arylation is reported using pyrroles N-protected with the 2-(trimethylsilyl) ethoxymethyl (SEM) group and featuring 2-, 3- and 4-substituents about the pyrrolic framework. In contrast ... -
Deductions about the Structure of Phase-Iii from Thermodynamic Measurements on Solid Isotopic Methanes
(1979)No abstract available. -
A Density-Functional Benchmark of Vibrational Free-Energy Corrections for Molecular Crystal Polymorphism (Preprint)
(American Institute of Physics, 2022-03-15) -
Density-functional description of alkalides: Introducing the alkalide state
(Royal Society of Chemistry, 2018) -
Density-operator theory of orbital magnetic susceptibility in periodic insulators
(2011-08)The theoretical treatment of homogeneous static magnetic fields in periodic systems is challenging, as the corresponding vector potential breaks the translational invariance of the Hamiltonian. Based on density operators ... -
Designing glass with non-dispersive stress-optic response
(Elsevier, 2016-02-01)The dispersion of the stress-optic response of a series of barium and lead phosphate glasses is measured using an ellipsometric method. It is found that the barium glasses display consistently positive dispersion with ... -
Deuteration and Tautomeric Reactivity of the 1-Methyl Functionality of Free-base Dipyrrins
(Organic and Biomolecular Chemistry, 2017)Regioselective reactivity of the 1-methyl group of free-base dipyrrins is explored, including discussion of tautomerism to provide exocyclic alkenyl reactivity. Deuterium is installed such as to generate dipyrrins substituted ... -
DFT treatment of strong correlation in 3d transition-metal diatomics
(American Institute of Physics, 2017) -
Directed Ortho and Remote Metalation of Naphthalene 1,8-Diamide: Complementing SEAr Reactivity for the Synthesis of Substituted Naphthalenes
(American Chemical Society, 2021-03-05) -
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals
(American Chemical Society, 2019-08-01) -
Dynamics of anions and cations in cesium hydrogensulfide (CsHS, CsDS): Neutron and x-ray diffraction, calorimetry and proton NMR investigations
(2002-09)Protonated and deuterated samples of the hydrogensulfide of cesium were studied by high-resolution neutron powder diffraction, calorimetry and proton NMR investigations in a wide temperature range. Primarily due to ...