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List of works by Bharat Medasani

Computational study of the surface properties of aluminum nanoparticles

scholarly article by Bharat Medasani & Igor Vasiliev published July 2009 in Surface Science

Early stage structural development of prototypical zeolitic imidazolate framework (ZIF) in solution

scientific article published on 14 February 2018

Excluded volume and ion-ion correlation effects on the ionic atmosphere around B-DNA: theory, simulations, and experiments

scientific article

FireWorks: a dynamic workflow system designed for high-throughput applications

First-Principles Characterization of Equilibrium Vacancy Concentration in Metamagnetic Shape Memory Alloys: An Example of Ni2 MnGa

First-Principles Investigation of Native Interstitial Diffusion in Cr2O3

In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

article

Insight into Fluorocarbon Adsorption in Metal-Organic Frameworks via Experiments and Molecular Simulations

scientific article published on 16 July 2019

Ionic asymmetry and solvent excluded volume effects on spherical electric double layers: a density functional approach

scientific article

Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning

scholarly article by Bharat Medasani et al published December 2016 in npj Computational Materials

PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

SIMSOPT: A flexible framework for stellarator optimization

scientific article published on 10 September 2021

Surface properties of silver and aluminum nanoclusters

scholarly article published 7 February 2008

Theoretical study of the surface energy, stress, and lattice contraction of silver nanoparticles

article by Bharat Medasani et al published 22 June 2007 in Physical Review B

Vacancies and Vacancy-Mediated Self Diffusion in Cr2O3: A First-Principles Study

Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals

article published in 2015

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