Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study

Enhanced electronic and nonlinear optical responses of C24 N24 cavernous nitride fullerene by decoration with first row transition metals; A computational investigation

(2020) Ehsan Shakerzadeh et al.   APPLIED ORGANOMETALLIC CHEMISTRY

Changes in Structure and Reactivity of Ng2 Encapsulated in Fullerenes: A Density Functional Theory Study

(2020) Meng Li et al.   Frontiers in Chemistry

Can C24N24 cavernous nitride fullerene be a potential anode material for Li-, Na-, K-, Mg-, Ca-ion batteries?

(2020) Ehsan Shakerzadeh et al.   CHEMICAL PHYSICS LETTERS

Selective adsorption of CO2 from gas mixture by P-decorated C24N24 fullerene assisted by an electric field: A DFT approach

(2020) Adnan Ali Khan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Aromatic character of O h -C24 N24 . A cavernous nitride fullerene bearing N4 -macrocycle motifs

(2019) Nickolas D. Charistos et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A DFT study on the potential application of Si@C24N24 porous fullerene as an innovative and highly active catalyst for NO reduction

(2019) Hosein Hamadi et al.   CHEMICAL PHYSICS LETTERS

Computational mechanistic insights into CO oxidation reaction over Fe decorated C24N24 fullerene

(2019) Ehsan Shakerzadeh et al.   INORGANIC CHEMISTRY COMMUNICATIONS

How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account

(2019) Ranajit Saha et al.   MOLECULES

B12N12 cluster as a collector of noble gases: A quantum chemical study

(2019) R. Pino-Rios et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Noble gas encapsulated B40 cage

(2018) Sudip Pan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tuning the electronic-optical properties of porphyrin-like porous C24 N24 fullerene with (Li3 O)n = (1-5) decoration. A computational study

(2018) Ehsan Shakerzadeh et al.   APPLIED ORGANOMETALLIC CHEMISTRY

Exploring metal decorated Porphyrin-like Porous Fullerene as catalyst for oxygen reduction reaction: A DFT study

(2017) Brindaban Modak et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

How the alkali metal atoms affect electronic structure and the nonlinear optical properties of C 24 N 24 nanocage

(2017) Yao-Dong Song et al.   OPTIK

Theoretical prediction of maximum capacity of C80 and Si80 fullerenes for noble gas storage

(2014) Zabiollah Mahdavifar   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Transition Metal Decorated Porphyrin-like Porous Fullerene: Promising Materials for Molecular Hydrogen Adsorption

(2012) K. Srinivasu et al.   Journal of Physical Chemistry C

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Rational synthesis, enrichment, and 13C NMR spectra of endohedral C60 and C70 encapsulating a helium atom

(2010) Yuta Morinaka et al.   CHEMICAL COMMUNICATIONS

Chemical, Electrochemical, and Structural Properties of Endohedral Metallofullerenes

(2009) Manuel N. Chaur et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The uses of helium and xenon in current clinical practice

(2008) P. D. Harris et al.   ANAESTHESIA

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS