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List of works by Aravind Asthagiri

Activity of Ir(100) and IrO<sub>2</sub>(110) for the Catalytic Oxidation of Methane

scientific article published in 2022

Atomic-Level Simulation of Ferroelectricity in Oxides: Current Status and Opportunities

Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials

Coupling of surface relaxation and polarization in PbTiO 3 from atomistic simulation

Cu cluster deposition on ZnO 10 1 ¯ 0 : Morphology and growth mode predicted from molecular dynamics simulations

Dispersion-corrected density functional theory calculations of the molecular binding of n-alkanes on Pd(111) and PdO(101) ⬇️

scientific article published on February 7, 2012

Growth and Structure of Cu and Au on the Nonpolar ZnO(101̅0) Surface: STM, XPS, and DFT Studies

High selectivity for primary C-H bond cleavage of propane σ-complexes on the PdO(101) surface

scientific article published on September 21, 2011

Low-temperature activation of methane on the IrO2(110) surface.

scientific article published in April 2017

Molecular chemisorption of N2 on IrO2(110)

scientific article published on 01 February 2020

Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(10 1 ¯ 0) using charge optimized many body potentials

Pathways for C–H bond cleavage of propane σ-complexes on PdO(101) ⬇️

scientific article published on 03 August 2012

Publisher's Note: Second-generation charge-optimized many-body potential for Si / SiO 2 and amorphous silica [Phys. Rev. B 82 , 235302 (2010)]

Second-generation charge-optimized many-body potential for Si / SiO 2 and amorphous silica

Selectivity in the initial C–H bond cleavage of n-butane on PdO(101) ⬇️

scientific article published on April 18, 2013

Selectivity of CO2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps ⬇️

scientific article published on January 23, 2013

Structure and energetics of 180° domain walls in PbTiO3 by density functional theory

scientific article published on 14 April 2011

Water adsorption on olivine(010) surfaces: Effect of alkali and transition metal cation doping

scientific article published on 01 January 2019

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