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Reliable, tractable computational characterization of warm dense matter is a challenging task because of the wide range of important aggregation states and effective interactions involved. Contemporary best practice is to do ab initio molecular dynamics on the ion constituents with the forces from the electronic population provided by density functional… (More)

- Aditi Mallik, Keith Runge, James W Dufty, Hai-Ping Cheng
- The Journal of chemical physics
- 2007

The approximate representation of a quantum solid as an equivalent composite semiclassical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk domain this potential energy is represented by potentials constructed to give the same structure and elastic properties… (More)

- Slimane Laref, Jiangrong Cao, +5 authors Krishna Muralidharan
- Optics express
- 2013

Physical properties of materials are known to be different from the bulk at the nanometer scale. In this context, the dependence of optical properties of nanometric gold thin films with respect to film thickness is studied using density functional theory (DFT). We find that the in-plane plasma frequency of the gold thin film decreases with decreasing… (More)

- Pierre A Deymier, Mete Eray, Martin J Deymier, Keith Runge, James B Hoying, Jérome O Vasseur
- Physical review. E, Statistical, nonlinear, and…
- 2010

Signal conduction between endothelial cells along the walls of vessels appears to play an important role in circulatory function. A recently developed approach to calculate analytically the spectrum of propagating compositional waves in models of multicellular architectures is extended to study putative signal conduction dynamics across networks of… (More)

- R. T. Scalettar, K. J. Runge, J. Correa, P. Lee, Vojin G. Oklobdzija, J. L. Vujic
- International Journal of High Speed Computing
- 1995

- S Bringuier, N Swinteck, +4 authors P A Deymier
- The Journal of the Acoustical Society of America
- 2011

A phononic crystal (PC) consisting of a square array of cylindrical polyvinylchloride inclusions in air is used to construct a variety of acoustic logic gates. In a certain range of operating frequencies, the PC band structure shows square-like equi-frequency contours centered off the gamma point. This attribute allows for the realization of non-collinear… (More)

- Abu Md Asaduzzaman, Slimane Laref, +4 authors M J Drake
- Philosophical transactions. Series A…
- 2013

Numerical simulations examining chemical interactions of water molecules with forsterite grains have demonstrated the efficacy of nebular gas adsorption as a viable mechanism for water delivery to the terrestrial planets. Nevertheless, a comprehensive picture detailing the water-adsorption mechanisms on forsterite is not yet available. Towards this end,… (More)

- Tony J Gnanaprakasa, Deepak Sridhar, +6 authors Krishna Muralidharan
- Chemical communications
- 2015

A simple procedure for solution-based self-assembly of C60 fullerene nanorods on graphene substrates is presented. Using a combination of electron microscopy, X-ray diffraction and Raman spectroscopy, it is shown that the size, shape and morphology of the nanorods can be suitably modified by controlling the kinetics of self-assembly.

- Pierre A Deymier, Keith Runge, Martin J Deymier, James B Hoying, Jérôme O Vasseur
- Physical review. E, Statistical, nonlinear, and…
- 2010

We present a Green's function-based perturbative approach to solving nonlinear reaction-diffusion problems in networks of endothelial cells. We focus on a single component (Ca2+), piecewise nonlinear model of endoplasmic calcium dynamics and trans-membrane diffusion. The decoupling between nonlinear reaction dynamics and the linear diffusion enables the… (More)

- DeCarlos E Taylor, Steven W Bunte, Keith Runge
- The journal of physical chemistry. A
- 2006

In this paper, we test the performance of the molecular truncation method of Mallik et al., which was originally applied at the semiempirical NDDO level, in ab initio MBPT methods. Pseudoatoms developed for the replacement of -OCH(3) and -OCH(2)CH(3) functional groups are used in optimizations of selected clusters, and the resulting geometries are compared… (More)