A DFT study of eugenol adsorption onto pure and Si-doped Al12N12 and B12N12 fullerene-like nanocages

This publication has 58 references indexed in Scilit:

• Adsorption of sarin and chlorosarin onto the Al ₁₂ N ₁₂ and Al ₁₂ P ₁₂ nanoclusters: DFT and TDDFT calculations
  Surface and Interface Analysis, 2020
• Adsorption behavior of letrozole on pure, Ge- and Si-doped C60 fullerenes: a comparative DFT study
  Monatshefte für Chemie - Chemical Monthly, 2020
• The thermodynamic, quantum, AIM and NBO study of the interaction of pyrazinamide drug with the pristine and transition metal-doped B12P12
  Adsorption, 2019
• Is it possible to use X12Y12 (X = Al, B, and Y = N, P) nanocages for drug-delivery systems? A DFT study on the adsorption property of 4-aminopyridine drug
  Applied Physics A, 2018
• Multiwfn: A multifunctional wavefunction analyzer
  Journal of Computational Chemistry, 2011
• Mucin Complexes of Nanomaterials: First Biochemical Encounter
  Small, 2010
• 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
  Theoretical Chemistry Accounts, 2007
• Interrelations between the a priori and a posteriori BSSE correction schemes
  International Journal of Quantum Chemistry, 2004
• 6‐31G* basis set for third‐row atoms
  Journal of Computational Chemistry, 2001
• Counterpoise-corrected potential energy surfaces of simple H-bonded systems
  Theoretical Chemistry Accounts, 1998