Concepedia

Investigation of drug delivery capability of single-walled carbon and boron-nitride nanotubes, boron-nitride (B16N16), and C32 fullerenes as nanocarriers of captopril drug; DFT study

Khourshid Mehdizadeh, Farzad Toiserkani, Mohammad Khodabakhshi, Narjes Hajali, Majid Farsadrooh

Diamond and Related Materials · 2024 · 10 citations · 41 references

DOI

References

41

cclib: A library for package‐independent computational chemistry algorithms

Noel M. O’Boyle, Adam L. Tenderholt, Karol M. Langner · Journal of Computational Chemistry · 2007 · 6K citations

Atoms in molecules

R. F. W. Bader · Accounts of Chemical Research · 1985 · 3.5K citations

, , +21

Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

Martin Walker, Andrew J. A. Harvey, Ananya Sen et al. · The Journal of Physical Chemistry A · 2013 · 801 citations

Representation of the molecular electrostatic potential by a net atomic charge model

S. R. Cox, Donald E. Williams · Journal of Computational Chemistry · 1981 · 535 citations

, , +14

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

Denis Jacquemin, Éric A. Perpète, Ilaria Ciofini et al. · Journal of Chemical Theory and Computation · 2010 · 440 citations