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2 articles related to "Hybrid Density Functionals"

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Articles

Original Research

Published on 07 Oct 2021

Fast and Accurate Electric Field Gradient Calculations in Molecular Solids With Density Functional Theory

in Theoretical and Computational Chemistry

Joshua D. Hartman
Amanda Mathews
James K. Harper

Frontiers in Chemistry

doi 10.3389/fchem.2021.751711

5,211 views
16 citations

Original Research

Published on 22 Jun 2022

Theoretical Investigation on C11H8 Bicyclic Carbene and Allene Isomers

in Atomic and Molecular Physics

Tarun Roy
Sayon Satpati
Venkatesan S. Thimmakondu
Subhas Ghosal

Frontiers in Physics

doi 10.3389/fphy.2022.907466

3,518 views
5 citations