In the present investigation, the results of extensive benchmarking study of density functional theory (DFT) methods on some catalytically important metal dimers have been reported. The calculations were carried out on Al2, Ti2, V2, Cr2, Mn2, Fe2, Co2, Ni2, Cu2, and Zn2 using DFT functionals such as GGA, meta GGA, hybrid meta GGA along with recently developed Minnesota functionals. The bond len...

Various DFT and ab initio methods, including B3LYP, HF, SORCI, and LF-density functional theory (DFT), are used to compute the structures, relative stabilities, spin density distributions, and spectroscopic properties (electronic and EPR) of the two possible isomers of the copper(II) complexes with derivatives of a rigid tetradentate bispidine ligand with two pyridine and two tertiary amine don...

All-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) allow for a consistent first-principles investigation of hot, dense neon plasmas in the density-temperature range of 1–15 g cm−3 and 10–10 K. DFT-MD data at low temperatures combined with PIMC data at higher temperatures provides a coherent equation of state with a region of overlap in which ...

In this study the molecular geometries, experimental vibrational and electronic absorption spectra and quantum chemical calculations of free dimethyl phenylphosphonite, (C8H11PO2), (with synonym, dimethoxyphenylphosphine or phenyldimethoxyphosphine) (Abbreviated as DMPP) and its [Cd(DMPP)].Cl2.H2O metal halide complex have been investigated by using elemental analysis, FT-IR, micro-Raman and UV...

First-principles density functional theory (DFT) is used to study the solid-state modifications of carbon dioxide up to pressures of 60 GPa. All known molecular CO2 structures are investigated in this pressure range, as well as three non-molecular modifications. To account for long-range van der Waals interactions, the dispersion corrected DFT method developed by Grimme and co-workers (DFT-D3) ...

Two methods of calculation of the 2-D DFT are analyzed.  The q2r×q2r-point 2-D DFT can be calculated by the traditional columnrow method with 2(q2r) 1-D DFTs, and we also propose the fast algorithm which splits each 1-D DFT by the short transforms by means of the fast paired transforms.  The q2r×q2r-point 2-D DFT can be calculated by the tensor or paired representations of the image, when the...

The aim of this study was to assess the prevalence of dental caries and oral health practice of school children of 5-15 years of Bhaktapur, Nepal. Methods: Three hundred and forty school children were examined for decayed, missing and filled teeth. Decayed, Missing and Filled Teeth (DMFT) in permanent teeth and decayed and filled teeth (dft) in primary teeth were calculated. Then the DMFT index...

Dispersive Fourier transformation (DFT) maps the broadband spectrum of an ultrashort optical pulse into a time stretched waveform with its intensity profile mirroring the spectrum using chromatic dispersion. Owing to its capability of continuous pulse-by-pulse spectroscopic measurement and manipulation, DFT has become an emerging technique for ultrafast signal generation and processing, and hig...

BACKGROUND The defibrillation threshold (DFT) may be affected by biphasic shock duration (BSD), electrode configuration, and capacitance. The upper limit of vulnerability (ULV) may be used to estimate the DFT. For different lead configurations and phase 2 capacitances, we investigated in 18 pigs whether the use of ULV may predict waveforms with lowest DFT. METHODS AND RESULTS -DFT and ULV wer...