Related papers: Decomposition of formic acid
This note discusses an interesting matrix factorization called the CUR Decomposition. We illustrate various viewpoints of this method by comparing and contrasting them in different situations. Additionally, we offer a new characterization…
Room-temperature ferromagnetism is observed in (110) oriented ZnO films containing 5 at % of Sc, Ti, V, Fe, Co or Ni, but not Cr, Mn or Cu ions. There are large moments, 1.9 and 0.5 muB/atom for Co- and Ti-substituted oxides, respectively.…
We develop a notion of cell decomposition suitable for studying weak p- adic structures (reducts of p-adic fields where addition and multiplication are not (everywhere) definable). As an example, we apply this to a language with restricted…
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…
We have parameterized a reactive force field (ReaxFF) for lithium aluminum silicates using density functional theory (DFT) calculations of structural properties of a number of bulk phase oxides, silicates, and aluminates, as well as of…
The ability to partially oxidize methane at low temperatures and pressures would have important environmental and economic applications. Although methane oxidation on gold nanoparticles has been observed experimentally, our density…
Copper deposition has been carried out at various time span on glass slide and silicon substrate by using indigenously developed unbalanced type DC magnetron sputtering system. The main objective of this work is to study the crystalline…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
Plasma treatment increases the surface energy of condensed phases: solids and liquids. Two independent methods of the quantification of the influence imposed by a cold radiofrequency air plasma treatment on the surface properties of…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
First-principles density functional theory (DFT) is employed to investigate the interactions of CO2 gas molecules with pristine and lithium-functionalized germanene. It is discovered that although a single CO2 molecule is weakly physisorbed…
Understanding how electronic structure determines the reactivity of solid surface, is a central topic of modern surface science. This is mostly commonly done through some intermediate quantity termed descriptor. However, such descriptors…
Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…
Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…
The dissociation of ultracold molecules is studied by ramping an external magnetic field through a Feshbach resonance. The observed dissociation energy shows non-linear dependence on the ramp speed and directly yields the strength of the…
Advanced oxidation processes that utilize highly oxidative radicals are widely used in water reuse treatment. In recent years, the application of sulfate radical (SO$_4\cdot^-$) as a promising oxidant for water treatment has gained…
The analysis of the $\pi\gamma$ transition form factor provides severe constraints on the pion's wave function. This information is used to examine charmonium decays into two pions critically. It will be argued that the standard…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
The properties of warm dilute alpha-nucleon matter are studied in a variational approach in the Thomas-Fermi approximation starting from an effective two-body nucleon-nucleon interaction. The equation of state, symmetry energy,…
The fluid flow across an unbounded horizontal plate embedded with uniform mass diffusion is studied in this article together with the impacts of the chemical reaction and parabolic motion, while the temperature and concentration of the…