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DFT calculations

Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT study

Submitted by JayKayNJIT on
research
Covid-19: modeling and simulation
DFT calculations
Molecular_Dynamics
machine learning
AMBER
molecular docking
AutoDock_Vina

Very excited to share newly minted #SARSCoV2 paper from Dr. Dibakar Datta's Lab at New Jersey Institute of Technology in Springer Nature Digital's 

Effect of cobalt content on the electrochemical properties and structural stability of NCA type cathode materials

Submitted by Dibakar Datta on
research
Atomistic Computer Modeling of Materials
DFT calculations
cathode material
lithium ion batteries

  Effect of cobalt content on the electrochemical properties and structural stability of NCA type cathode materials

  Physical Chemistry Chemical Physics (PCCP)  

  Please email me if you want the PDF copy (PCCP Article Sharing Policy)

18-month post-doctorate position at SRMP, CEA/Saclay, France, starting from April 2018

Submitted by Lisa Ventelon on
job
Plasticity
dislocations
DFT calculations

Title of the project: Ab initio modelling of interactions between dislocations and solutes in body-centered cubic metals

Research area: Solid State Physics, Materials Science

Summary of the project:

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