Transmission-Based Vertebrae Strength Probe Development: Far Field Probe Property Extraction and Integrated Machine Vision Distance Validation Experiments
Development of a microwave transmission based probe for vertebrae strength.
Temperature-Dependent Hydrogen-Bond Geometry in Liquid Water
We have determined the hydrogen-bond geometry in liquid water from 0 to 80C by combining measurements of the proton magnetic shielding tensor with ab initio density functional …
Si-O-Si bond-angle distribution in vitreous silica from first-principles 29 Si NMR analysis
The correlation between 29 Si chemical shifts and Si-O-Si bond angles in SiO2 is determined within density-functional theory for the full range of angles present in vitreous silica
NMR Chemical Shifts of Ice and Liquid Water: The Effects of Condensation
We report the results of ab initio density functional theory calculations of the NMR chemical shift of liquid water and hexagonal ice.
Signature of surface states on NMR chemical shifts: A theoretical prediction
We show with an ab initio calculation that electronic surface states have a strong effect on NMR chemical-shift spectra.
Unconstrained Energy Functionals for Electronic Structure Calculations
The performance of conjugate gradient schemes for minimizing unconstrained energy functionals in the context of condensed matter electronic structure density functional …
Density Functional Study of the Magnetic and Metal-Insulator Transition of bcc Hydrogen
A model body-centered cubic (bcc) hydrogen solid is studied using density functional theory in the local spin density approximation (LSDA) and in the generalized gradient …
Ab initio NMR chemical shifts in hard carbon nitride compounds
We show that NMR chemical shift spectroscopy could help to identify the crystalline phases of hard carbon nitride compounds.
Ab initio study of silicon in the R8 phase
We present a detailed ab initio study of the electronic and structural properties of the recently discovered R8 phase of silicon.
Ab initio NMR Chemical Shift of Diamond, Chemical-Vapor-Deposited Diamond, and Amorphous Carbon
The NMR chemical shift spectra of diamond, chemical-vapor-deposited (CVD) diamond, and diamondlike amorphous carbon are computed from first principles.