Concepedia

HOMO-LUMO gaps of large polycyclic aromatic hydrocarbons and their implication on the quantum confinement behavior of flame-formed carbon nanoparticles

Nikolaos Kateris, Amitesh S. Jayaraman, Hai Wang

Proceedings of the Combustion Institute · 2022 · 46 citations · 57 references

DOI

Concepts

References

57

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

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The electronic properties of graphene

A. H. Castro Neto, F. Guinea, N. M. R. Peres et al. · Reviews of Modern Physics · 2009 · 24.6K citations · Full text

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 23.1K citations

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Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations

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