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Bharat Medasani
Bharat Medasani
Verified email at pppl.gov
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Year
FireWorks: a dynamic workflow system designed for high‐throughput applications
A Jain, SP Ong, W Chen, B Medasani, X Qu, M Kocher, M Brafman, ...
Concurrency and Computation: Practice and Experience 27 (17), 5037-5059, 2015
4312015
Theoretical study of the surface energy, stress, and lattice contraction of silver nanoparticles
B Medasani, YH Park, I Vasiliev
Physical Review B 75 (23), 235436, 2007
1792007
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
D Broberg, B Medasani, NER Zimmermann, G Yu, A Canning, ...
Computer Physics Communications 226, 165-179, 2018
1392018
Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals
B Medasani, M Haranczyk, A Canning, M Asta
Computational Materials Science 101, 96-107, 2015
752015
Computational study of the surface properties of aluminum nanoparticles
B Medasani, I Vasiliev
Surface science 603 (13), 2042-2046, 2009
652009
Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning
B Medasani, A Gamst, H Ding, W Chen, KA Persson, M Asta, A Canning, ...
npj Computational Materials 2 (1), 1, 2016
632016
Early stage structural development of prototypical zeolitic imidazolate framework (ZIF) in solution
MW Terban, D Banerjee, S Ghose, B Medasani, A Shukla, BA Legg, ...
Nanoscale 10 (9), 4291-4300, 2018
502018
In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species
RL Martin, CM Simon, B Medasani, DK Britt, B Smit, M Haranczyk
The Journal of Physical Chemistry C 118 (41), 23790-23802, 2014
452014
Ionic asymmetry and solvent excluded volume effects on spherical electric double layers: A density functional approach
B Medasani, Z Ovanesyan, DG Thomas, ML Sushko, M Marucho
The Journal of chemical physics 140 (20), 204510, 2014
362014
Excluded volume and ion-ion correlation effects on the ionic atmosphere around B-DNA: Theory, simulations, and experiments
Z Ovanesyan, B Medasani, MO Fenley, GI Guerrero-García, ...
The Journal of chemical physics 141 (22), 12B642_1, 2014
312014
Insight into fluorocarbon adsorption in metal-organic frameworks via experiments and molecular simulations
D Barpaga, VT Nguyen, BK Medasani, S Chatterjee, BP McGrail, ...
Scientific reports 9 (1), 10289, 2019
302019
Vacancies and Vacancy Mediated Self Diffusion in Cr2O3: A First Principles Study
BK Medasani, ML Sushko, KM Rosso, DK Schreiber, SM Bruemmer
The Journal of Physical Chemistry C 121 (3), 1817-1831, 2017
282017
PyDII: a python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds
H Ding, B Medasani, W Chen, KA Persson, M Haranczyk, M Asta
Computer Physics Communications 193, 118-123, 2015
252015
SIMSOPT: A flexible framework for stellarator optimization
M Landreman, B Medasani, F Wechsung, A Giuliani, R Jorge, C Zhu
Journal of Open Source Software 6 (65), 3525, 2021
242021
First-Principles Investigation of Native Interstitial Diffusion in Cr2O3
B Medasani, ML Sushko, KM Rosso, DK Schreiber, SM Bruemmer
The Journal of Physical Chemistry C 122 (24), 12984-12993, 2018
222018
Temperature Dependence of Self-Diffusion in Cr2O3 from First Principles
BK Medasani, ML Sushko, KM Rosso, DK Schreiber, SM Bruemmer
The Journal of Physical Chemistry C 123 (36), 22139-22150, 2019
132019
Defect and Dopant Mediated Thermoelectric Power Factor Tuning in β‐Zn4Sb3
V Karthikeyan, T Li, B Medasani, C Luo, D Shi, JCK Wong, KH Lam, ...
Advanced Electronic Materials 6 (4), 1901284, 2020
112020
Stellarator optimization for good magnetic surfaces at the same time as quasisymmetry
M Landreman, B Medasani, C Zhu
Physics of Plasmas 28 (9), 092505, 2021
102021
On the fast kinetics of B2–L21 ordering in Ni-Co-Mn-In metamagnetic shape memory alloys
Y Wang, D Salas, TC Duong, B Medasani, A Talapatra, Y Ren, ...
Journal of Alloys and Compounds 781, 479-489, 2019
82019
First‐Principles Characterization of Equilibrium Vacancy Concentration in Metamagnetic Shape Memory Alloys: An Example of Ni2MnGa
Y Wang, D Salas, B Medasani, P Entel, I Karaman, R Arróyave, TC Duong
physica status solidi (b) 255 (2), 1700523, 2018
62018
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