List of works - Shobhana Narasimhan

Adsorption of methane on single metal atoms supported on graphene: Role of electron back-donation in binding and activation

scientific article published on 01 December 2020

Cooperative particle rearrangements facilitate the self-organized growth of colloidal crystal arrays on strain-relief patterns

scientific article published on 04 March 2020

Diffusion barriers, growth pathways, and scaling relations for small supported metal clusters

scientific article published on 01 October 2019

Direct observation of the reduction of a molecule on nitrogen pairs in doped graphene

scientific article published on 24 August 2020

Graphene oxide as an optimal candidate material for methane storage ⬇️

scientific article published on 01 July 2015

Harmonic and anharmonic properties of Fe and Ni: Thermal expansion, exchange-correlation errors, and magnetism

article

Importance of Epitaxial Strain at a Spin-Crossover Molecule-Metal Interface

scientific article published on 10 July 2019

India: Shed the bad science image

scientific article published on 01 May 2014

Inducing wetting morphologies and increased reactivities of small Au clusters on doped oxide supports

scientific article published on 01 November 2018

Interplay between bonding and magnetism in the binding of NO to Rh clusters

scientific article published on 01 May 2008

Lifting of Ir{100} reconstruction by CO adsorption: an ab initio study

scientific article published on 01 June 2007

Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study ⬇️

scientific article published on August 7, 2012

Non-FCC rich Au crystallites exhibiting unusual catalytic activity

Ordered surface alloy of bulk-immiscible components stabilized by magnetism

scientific article published on 28 July 2010

Physical origins of weak H2 binding on carbon nanostructures: insight from ab initio studies of chemically functionalized graphene nanoribbons

scientific article published in May 2014

SixC1−xO2 alloys: A possible route to stabilize carbon-based silica-like solids?

article

Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: a first-principles study

scientific article

Substrate doping: A strategy for enhancing reactivity on gold nanocatalysts by tuning sp bands

scientific article published in October 2015

Support work function as a descriptor and predictor for the charge and morphology of deposited Au nanoparticles

scientific article published on 01 April 2020

Symmetries, vibrational instabilities, and routes to stable structures of clusters of Al, Sn, and As

scientific article published on 01 September 2004

Trends in the electronic structure of extended gold compounds: implications for use of gold in heterogeneous catalysis.

scientific article published on 5 July 2012

Tuning patterning conditions by co-adsorption of gases: Br2 and H2 on Si(001)

scientific article published on 01 November 2013

Tuning spin transport properties and molecular magnetoresistance through contact geometry.