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Minnesota functionals

Minnesota Functionals (Myz) are a group of approximate exchange-correlation energy functionals in density functional theory (DFT). They are developed… 
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Broader (1)

Density functional theory

Papers overview

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Review
2018
Review
2018
Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves
The simulation of condensed matter using quantum mechanical methods in first principles Molecular Dynamics (FPMD) heavily relies… 
2017
2017
Assessment of DFT Functionals in Predicting Bond Length and Atomization Energy of Catalytically Important Metal Dimers
In the present investigation, the results of extensive benchmarking study of density functional theory (DFT) methods on some… 
2017
2017
Solvation Enthalpies and Gibbs Energies of the Proton and Electron – Influence of Solvation Models
A comprehensive examination of the solvation enthalpies and Gibbs energies of the proton and electron in twenty solvents of… 
2011
2011
A theoretical study of chemical functionalisation of graphene: graphane and graphXene
for an Invited Paper for the MAR11 Meeting of The American Physical Society A theoretical study of chemical functionalisation of… 
2007
2007
Quantum Monte-Carlo Study of Mn and Mn-oxide clusters.
Submitted for the MAR07 Meeting of The American Physical Society Quantum Monte-Carlo Study of Mn and Mn-oxide clusters. HIORI… 
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