We report the results of experimental investigations on structural, magnetic, resistivity, caloric properties Fe$_2$RhZ (Z=Si,Ge) along with \textit{ab-initio} band structure calculations using first principle simulations. Both these alloys are found to crystallize in inverse Heusler but disorder tetrahedral sites between Fe and Rh. Fe$_2$RhSi has saturation moment 5.00 $\mu_B$ while its counte...

We report the results of experimental investigations on structural, magnetic, resistivity, caloric properties Fe$_2$RhZ (Z=Si,Ge) along with \textit{ab-initio} band structure calculations using first principle simulations. Both these alloys are found to crystallize in inverse Heusler but disorder tetrahedral sites between Fe and Rh. Fe$_2$RhSi has saturation moment 5.00 $\mu_B$ while its counte...

The impact of cation distribution on electronic structure and magnetic properties is investigated by the first-principle calculation. The structure optimization is based on generalized gradient approximation GGA exchange-correlation and projector augmented wave method. The optimized structures of inverse and normal copper ferrite are tetragonal c /a=1.06 and cubic, respectively. The optimized s...

Subgroup J avian leukosis virus (ALV-J) is an oncogenic retrovirus primarily causing myeloid leukosis (ML) in broilers. Although ALV is well under control in a few countries including the USA, poultry industry in many parts of the world continues suffering from serious economic loss due to sporadic or widespread ALV infection, especially ALV-J infection. ALV-J infection of chickens is reportedl...

We design nickel-doped and nitrogen-doped carbon nanocones with various amounts of buckling that feature square-planar, (approximate) tetrahedral, and octahedral coordination. The optimized geometries and electronic structures of these novel metallocarbon complexes are calculated by using the B3LYP (Gaussian03) and GGA-BLYP (ADF) exchange-correlation functionals. We analyze buckling and stabili...

– We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet transitions using the Hubbard-I approximation, which yields a very good agreement with experimental photoelectron spectra of δ-Pu, Am, and their selected compound...

Current spin-crossover (SCO) energy calculations depend on nearly artisanal skill in picking quantum mechanical approximations and computational methods. That is incompatible with automated (work-flow-driven) screening. An acceptable methodology must be mechanically sound, yield both basic structure property values, accurate ?EHL without steering or tuning. Cost vs. accuracy causes focus densit...

Geranylgeranylacetone (GGA) is used to treat patients suffering from peptic ulcers and gastritis. We examined the effect of GGA on Helicobacter pylori, which is a causative factor of gastrointestinal diseases. Previously, we have reported that GGA binds specifically to the molecular chaperone HSP70. In this paper, we report that GGA bounds to H. pylori HSP70 (product of the DnaK gene) with 26-t...