Journal of Nano Simulation

Keyword Index

A

  • AIM A multiscale study of Hydrogen bonding in Geminal Dicationic Ionic liquids 1,3- bis[3-methylimidazolium-1-yl]butane Halides [Volume 1, Issue 1, 2025, Pages 44-56]

B

  • Band Gap Engineering Engineering the electronic nanostructure band gap dependence of doped graphene. A DFT investigation by pseudopotentials GGA results [Volume 2, Issue 1, 2026, Pages 1-14]
  • Boron nitride Mechanical and Vibrational Behavior Analysis of Boron Nitride Nano Mass Sensor [Volume 2, Issue 1, 2026, Pages 47-55]

D

  • Density Functional Theory Investigating variability in PLGA monomers: A comparative study of electronic properties and their role in drug delivery systems [Volume 1, Issue 1, 2025, Pages 1-8]
  • Density Functional Theory Intramolecular hydrogen bond and tautomeric stability of 5-Bromo-salicylideneiminpo-ethylimino-pentan-2-one [Volume 1, Issue 1, 2025, Pages 9-15]
  • Density Functional Theory Electronic transport behavior of 4,5-bis(2,5-dimethylthiophen-3-yl)furan-2-amine (a Diarylethene) as optical molecular switch: A first-principles approach [Volume 1, Issue 1, 2025, Pages 16-21]
  • Density Functional Theory DFT study on interaction of triacetin with some chemical compounds in cigarette smoke [Volume 1, Issue 1, 2025, Pages 30-43]
  • Density Functional Theory Engineering the electronic nanostructure band gap dependence of doped graphene. A DFT investigation by pseudopotentials GGA results [Volume 2, Issue 1, 2026, Pages 1-14]
  • Density Functional Theory Quantum mechanical study of the interaction of letrozole with PLGA nanoparticles as drug carriers [Volume 2, Issue 1, 2026, Pages 36-46]
  • DFT-NEGF Electronic transport behavior of 4,5-bis(2,5-dimethylthiophen-3-yl)furan-2-amine (a Diarylethene) as optical molecular switch: A first-principles approach [Volume 1, Issue 1, 2025, Pages 16-21]
  • Diarylethene Electronic transport behavior of 4,5-bis(2,5-dimethylthiophen-3-yl)furan-2-amine (a Diarylethene) as optical molecular switch: A first-principles approach [Volume 1, Issue 1, 2025, Pages 16-21]
  • Dipole moment Investigating variability in PLGA monomers: A comparative study of electronic properties and their role in drug delivery systems [Volume 1, Issue 1, 2025, Pages 1-8]
  • Doped Graphene Engineering the electronic nanostructure band gap dependence of doped graphene. A DFT investigation by pseudopotentials GGA results [Volume 2, Issue 1, 2026, Pages 1-14]
  • Drug delivery Quantum mechanical study of the interaction of letrozole with PLGA nanoparticles as drug carriers [Volume 2, Issue 1, 2026, Pages 36-46]

E

  • Electronic transport Electronic transport behavior of 4,5-bis(2,5-dimethylthiophen-3-yl)furan-2-amine (a Diarylethene) as optical molecular switch: A first-principles approach [Volume 1, Issue 1, 2025, Pages 16-21]
  • Enhanced oil recovery Synergistic Role of Silica Nanoparticles and SDS Surfactants in Oil-Water Interfacial Detachment: A Molecular Dynamics Study [Volume 2, Issue 1, 2026, Pages 21-35]

G

  • Geminal IL A multiscale study of Hydrogen bonding in Geminal Dicationic Ionic liquids 1,3- bis[3-methylimidazolium-1-yl]butane Halides [Volume 1, Issue 1, 2025, Pages 44-56]
  • GGA Pseudopotentials Engineering the electronic nanostructure band gap dependence of doped graphene. A DFT investigation by pseudopotentials GGA results [Volume 2, Issue 1, 2026, Pages 1-14]
  • Graphene Engineering the electronic nanostructure band gap dependence of doped graphene. A DFT investigation by pseudopotentials GGA results [Volume 2, Issue 1, 2026, Pages 1-14]

H

  • Hydrogen Shift Hypoxanthine: A DFT Investigation of Tautomerism and Nonlinear Optical Behavior [Volume 1, Issue 1, 2025, Pages 22-29]
  • Hypoxanthine Hypoxanthine: A DFT Investigation of Tautomerism and Nonlinear Optical Behavior [Volume 1, Issue 1, 2025, Pages 22-29]

I

  • Intramolecular hydrogen bond Comparative study of intramolecular hydrogen bond strength and computational study in 3-methyl-4-amino-3-penten-2-one and 4-methylamino-3-penten-2-one [Volume 2, Issue 1, 2026, Pages 56-66]

K

  • Kinetics Hypoxanthine: A DFT Investigation of Tautomerism and Nonlinear Optical Behavior [Volume 1, Issue 1, 2025, Pages 22-29]

L

  • Letrozole Quantum mechanical study of the interaction of letrozole with PLGA nanoparticles as drug carriers [Volume 2, Issue 1, 2026, Pages 36-46]

M

  • Methyl-4-amino-3-penten-2-one Comparative study of intramolecular hydrogen bond strength and computational study in 3-methyl-4-amino-3-penten-2-one and 4-methylamino-3-penten-2-one [Volume 2, Issue 1, 2026, Pages 56-66]
  • Molecular dynamics simulation Analysis of cantilever single-layer nanoribbons oscillations: molecular dynamics simulations and two-phase elasticity theory [Volume 2, Issue 1, 2026, Pages 15-20]
  • Molecular dynamics simulation Mechanical and Vibrational Behavior Analysis of Boron Nitride Nano Mass Sensor [Volume 2, Issue 1, 2026, Pages 47-55]
  • Monomers Investigating variability in PLGA monomers: A comparative study of electronic properties and their role in drug delivery systems [Volume 1, Issue 1, 2025, Pages 1-8]
  • Monomers Quantum mechanical study of the interaction of letrozole with PLGA nanoparticles as drug carriers [Volume 2, Issue 1, 2026, Pages 36-46]

N

  • NBO DFT study on interaction of triacetin with some chemical compounds in cigarette smoke [Volume 1, Issue 1, 2025, Pages 30-43]
  • Non-Covalent Interaction (NCI) Investigating variability in PLGA monomers: A comparative study of electronic properties and their role in drug delivery systems [Volume 1, Issue 1, 2025, Pages 1-8]

P

  • PLGA (poly(lactic-co-glycolic) acid) Quantum mechanical study of the interaction of letrozole with PLGA nanoparticles as drug carriers [Volume 2, Issue 1, 2026, Pages 36-46]
  • Polyethylene glycol Investigating variability in PLGA monomers: A comparative study of electronic properties and their role in drug delivery systems [Volume 1, Issue 1, 2025, Pages 1-8]

Q

  • QTAIM DFT study on interaction of triacetin with some chemical compounds in cigarette smoke [Volume 1, Issue 1, 2025, Pages 30-43]

R

  • RDF A multiscale study of Hydrogen bonding in Geminal Dicationic Ionic liquids 1,3- bis[3-methylimidazolium-1-yl]butane Halides [Volume 1, Issue 1, 2025, Pages 44-56]

S

  • SDS surfactant Synergistic Role of Silica Nanoparticles and SDS Surfactants in Oil-Water Interfacial Detachment: A Molecular Dynamics Study [Volume 2, Issue 1, 2026, Pages 21-35]
  • Single-layer nanoribbon Analysis of cantilever single-layer nanoribbons oscillations: molecular dynamics simulations and two-phase elasticity theory [Volume 2, Issue 1, 2026, Pages 15-20]
  • Switching behavior Electronic transport behavior of 4,5-bis(2,5-dimethylthiophen-3-yl)furan-2-amine (a Diarylethene) as optical molecular switch: A first-principles approach [Volume 1, Issue 1, 2025, Pages 16-21]

T

  • Tautomerism Intramolecular hydrogen bond and tautomeric stability of 5-Bromo-salicylideneiminpo-ethylimino-pentan-2-one [Volume 1, Issue 1, 2025, Pages 9-15]
  • Tautomerism Hypoxanthine: A DFT Investigation of Tautomerism and Nonlinear Optical Behavior [Volume 1, Issue 1, 2025, Pages 22-29]
  • Tetradentate Schiff bases Intramolecular hydrogen bond and tautomeric stability of 5-Bromo-salicylideneiminpo-ethylimino-pentan-2-one [Volume 1, Issue 1, 2025, Pages 9-15]
  • Triacetin DFT study on interaction of triacetin with some chemical compounds in cigarette smoke [Volume 1, Issue 1, 2025, Pages 30-43]
  • Tunneling Effect Hypoxanthine: A DFT Investigation of Tautomerism and Nonlinear Optical Behavior [Volume 1, Issue 1, 2025, Pages 22-29]
  • Two-phase elasticity theory Analysis of cantilever single-layer nanoribbons oscillations: molecular dynamics simulations and two-phase elasticity theory [Volume 2, Issue 1, 2026, Pages 15-20]

V

  • Vibration analysis Analysis of cantilever single-layer nanoribbons oscillations: molecular dynamics simulations and two-phase elasticity theory [Volume 2, Issue 1, 2026, Pages 15-20]

W

  • Wigner Hypoxanthine: A DFT Investigation of Tautomerism and Nonlinear Optical Behavior [Volume 1, Issue 1, 2025, Pages 22-29]