This proposal requests funding for acquisition of a High Performance Computer (HPC) cluster to expand and strengthen the computational facility of W. M. Keck Computational Materials Theory Center (CMTC) at California State University Northridge (CSUN) . . .

Using a novel concurrent multiscale approach we demonstrate that the local environment of transition-metal solutes in refractory bcc metals has a large effect on the mobility and slip paths of dislocation. The results reveal that solid solutes or nano . . .

Dislocations are central to the understanding of mechanical properties of crystalline solids. While continuum elasticity theory describes well the long-range elastic strain of a dislocation for length scales beyond a few lattice spacings, it breaks do . . .

The electron dynamics in a TiO2/alizarin based dye-sensitized solar cell is studied by a means of ab initio nonadiabatic molecular dynamics. The effects of surface terminations and vacancy defects on photoexcited interfacial electron transfer (ET) and . . .

Through detailed comparisons between embedded atom method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron-density gradients present. We attribute the observed failures to the violation of th . . .

The adsorption, electronic structure, and thermodynamics of C60 molecules on Ir(111) and graphene/Ir(111) surfaces have been investigated by combining scanning tunneling microscopy and spectroscopy as well as density functional theory calculations. C6 . . .

Tin (Sn) is known to be a good catalyst for electrochemical reduction of CO2 to formate in 0.5 M KHCO3. But when a thin layer of SnO2 is coated over Cu nanoparticles, the reduction becomes Sn-thickness dependent: the thicker (1.8 nm) shell shows Sn-li . . .

We present a quantum mechanics (QM)/molecular mechanics (MM) formalism for coupling density functional theory (DFT) based quantum simulations to classical atomistic simulations for metals. The multiscale methodology is applicable to systems where impo . . .

Hydrogen adsorption in nanotubes has aroused tremendous interest recently due its potential impact for hydrogen storage in carbon nanotubes. Theoretical calculations based on density functional theory can offer unique insight for the atomic structures . . .

We have examined the interplay between magnetism and dislocation core properties in NiAl alloys using quantum mechanics/molecular mechanics simulations. We observe the magnetism-driven site preference of Fe and Co impurities at the dislocation core. W . . .