Browsing Chemistry by Title
Now showing items 69-88 of 234
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The exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction
(American Chemical Society, 2016) -
Exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction II: Non-planar molecules
(American Chemical Society, 2017) -
Explanation for the 4.8-V plateau LiCrxMn2-xO4
(1998-03)Using the results of photoelectron spectroscopy (PES) measurements on LiCrxMn2-xO4 we provide an explanation for the origin of the 4.8-V plateau in Li/LiCrxMn2-xO4 cells. PES shows that the d bands derived from Mn 3d e(g) ... -
The explicit examination of the magnetic states of electrides
(Royal Society of Chemistry, 2016) -
Fabrication of thiol-capped Pd nanoparticles: An electrochemical method
(2003-03)No abstract available. -
Facial selectivity in the 4 + 2 reactions of a diene derived from carvone
(Royal Society of Chemistry, 2006)The facial selectivities of cyclohexadienes bearing isopropenyl and isopropyl groups as plane-nonsymmetric substituents were assessed in 4 + 2 reactions with N-phenylmaleimide, tetracyanoethylene and 4-phenyl-1,2,4- ... -
Facile Deprotection of F-BODIPYs using Methylboronic Acid
(2020)4,4-Difluoro-4-bora-3a,4a-diaza-s-indacenes (F-BODIPYs) are deprotected through removal of the –BF2 moiety upon treatment with methylboronic acid. The tolerance of various substitution patterns about the dipyrrinato core ... -
The first series of alkali dipyrrinato complexes
(2010-08)The first series of alkali dipyrrinato complexes is reported, encompassing lithium, sodium, and potassium salts of meso-unsubstituted and meso-aryl-substituted derivatives. By varying the substituents at the meso position, ... -
First-principles study of the nuclear quadrupole resonance parameters and orbital ordering in LaTiO3.
(2009)The electronic structure of the distorted perovskite LaTiO3 is studied using d.-functional theory, implemented with a projector-augmented wave formalism together with the local-d. approxn. plus Hubbard U-parameter (LDA+U) ... -
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Genomic analysis of stationary-phase and exit in Saccharomyces cerevisiae: Gene expression and identification of novel essential genes
(2004-12)Most cells on earth exist in a quiescent state. In yeast, quiescence is induced by carbon starvation, and exit occurs when a carbon source becomes available. To understand how cells survive in, and exit from this state, ... -
Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid
(Royal Society of Chemistry, 2019) -
The heat capacities of thermomiotic ScF3 and ScF3–YF3 solid solutions
(Springer, 2015-05-01)Scandium trifluoride (ScF3) exists in a cubic ReO3 structure that exhibits negative thermal expansion from 10 to 1100 K, while substituted Sc1−x Y x F3 materials display the same behavior at room temperature but transition ... -
Heat capacity of gadolinium near the Curie temperature.
(1993)High-resoln. ac calorimetric data near the Curie point are reported for several single crystals of gadolinium. The crit. temp. and the shape of the heat-capacity curve near Tc both depend on the sample-prepn. procedure, ... -
Heat capacity, lattice dynamics, and thermodynamic stability of the negative thermal expansion material HfMo2O8
(2007-06)We explore the lattice dynamics of the negative thermal expansion material, cubic HfMo2O8, through analysis of its heat capacity (measured from 0.5 to 300 K) and its room-temperature Raman spectrum. Its heat capacity is ... -
Heteroleptic zinc dipyrromethene complexes
(2006-03)H-1 NMR spectroscopy has been used to study the complexation of a per-alkyl dipyrromethene with zinc acetate. An intermediate, assigned to be the heteroleptic Zn(dipyrromethene) (acetate) complex, is observed under titration ... -
High-resolution, high-sensitive ac calorimeter.
(1992)A high-resoln., high-sensitivity, automated ac calorimeter capable of heat capacity measurements of very small samples (m < 20 mg) with a temp. resoln. of a few mK in the ac mode is described. This calorimeter also can be ... -
High-throughput resistivity apparatus for thin-film combinatorial libraries
(2005-09)An apparatus, capable of measuring the dc resistance versus temperature of a 49-member library prepared by thin-film deposition techniques was designed and tested. The library is deposited by dc magnetron sputtering onto ... -
Honeycomb Compound Na3Ni2BiO6 as Positive Electrode Material in Na Cells
(The Electrochemical Society, 2016-08-31)Honeycomb compound Na3Ni2BiO6 was synthesized and studied as positive electrode material in sodium cells for the first time. This material exhibits a reversible capacity of ∼80 mAh/g and an average voltage of ∼3.1 V, ... -
Hydrothermally Deposited Carbon Coatings for Li-Ion Battery Active Materials Postprint
(IOPscience, 2023-08-14)Hydrothermally deposited carbon coatings were evaluated for Li-ion battery materials. The applied coatings were found to be highly uniform and porous, with a density of 1.89 g/ml and a surface area of 370 m2/g. In lithium ...