110 citations · 117 across the 4 of their papers we have counts for
5 papers
INTERFACE Force Field for Alumina with Validated Bulk Phases and a pH-Resolved Surface Model Database for Electrolyte and Organic Interfaces
Cheng Zhu, Krishan Kanhaiya, Samir Darouich +7
Alumina and aluminum oxyhydroxides underpin chemical-engineering technologies from heterogeneous catalysis, corrosion protection, functional coatings, energy-storage devices, to bi…
Light-induced quantum friction of carbon nanotubes in water
Tanuja Kistwal, Krishan Kanhaiya, Adrian Buchmann +8
Quantum friction describes the transfer of energy and momentum from electronically excited states in a material to a surrounding solvent. Here, we show that near-infrared (NIR) flu…
Implementing Reactivity in Molecular Dynamics Simulations with Harmonic Force Fields
Jordan J. Winetrout, Krishan Kanhaiya, Joshua Kemppainen +7
The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials scie…
Molecular Dynamics Modeling of Epoxy Resins using the Reactive Interface Force Field
G. M. Odegard, S. U. Patil, P. Deshpande +5
Predictive computational modeling of polymer materials is necessary for the efficient design of composite materials and the corresponding processing methods. Molecular dynamics (MD…
ReaxFF reactive force field study of polymerization of polymer matrix in carbon nanotube-composite system
Behzad Damirchi, Matthew Radue, Krishan Kanhaiya +3
Human transport to Mars and deep space explorations demand the development of new materials with extraordinary high performance-to-mass ratios. Promising candidates to fulfill thes…