Concepedia

First principles studies on the interaction properties of anthracene, fluoranthene, and phenanthrene on hydrogenated TE-C36 carbon network

M. S. V. Naga Jyothi, V. Nagarajan, R. Chandiramouli

Structural Chemistry · 2024 · 16 citations · 54 references

DOI

Concepts

References

54

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

, , +14

Generalized gradient approximation for the exchange-correlation hole of a many-electron system

John P. Perdew, Kieron Burke, Yue Wang · Physical review. B, Condensed matter · 1996 · 6.8K citations

, , +10

The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

Michiel J. van Setten, Matteo Giantomassi, Éric Bousquet et al. · Computer Physics Communications · 2018 · 2.1K citations · Full text

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QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

Søren Smidstrup, Troels Markussen, Pieter Vancraeyveld et al. · Journal of Physics Condensed Matter · 2019 · 1.9K citations · Full text

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