Publications (5)
Vibrational dynamics of solid poly(ethylene oxide)
M. Krishnan, S. Balasubramanian
Molecular dynamics (MD) simulations of crystalline poly(ethylene oxide) (PEO) have been carried out in order to study its vibrational properties. The vibrational density of states…
A Unified Asymptotic Preserving and Well-balanced Scheme for the Euler System with Multiscale Relaxation
K. R. Arun, M. Krishnan, S. Samantaray
The design and analysis of a unified asymptotic preserving (AP) and well-balanced scheme for the Euler Equations with gravitational and frictional source terms is presented in this…
NWChem: Past, Present, and Future
E. AprÃ, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Impurity metallic conduction below the critical concentration of Metal-Insulator Transition in Fe1-xCoxSi
M. Krishnan, V. Ganesan
Analysis on very detailed measurements of resistivity () and thermoelectric power (S) of magnetic impurity (Co) substituted iron silicide (FeSi) has been presented in this rep…
Order-Disorder Transitions and Melting in a Helical Polymer Crystal: Molecular Dynamics Calculations of Poly(Ethylene Oxide)
M. Krishnan, S. Balasubramanian
Structural transitions and the melting behavior of crystalline poly(ethylene oxide),(CH2-CH2-O)n, (PEO) has been investigated using fully atomistic, constant pressure-constant temp…