An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes C59X (X=Si, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM Study

A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure

(2020) Tian Lu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Promising effect of combining [60]Fullerene nanoparticles and calcium hydroxide on thermal stability and flammability of Poly(ethylene-co-vinyl acetate)

(2018) Nabil Omri et al.   THERMOCHIMICA ACTA

Adsorption mechanism, structural and electronic properties: 4-Phenylpyridine & undoped or doped (B or Si) C60

(2017) Yenal Gökpek et al.   JOURNAL OF MOLECULAR LIQUIDS

Density functional investigation of CO and NO adsorption on TM-decorated C 60 fullerene

(2016) A.M. El Mahdy   APPLIED SURFACE SCIENCE

An electronic aromaticity index for large rings

(2016) Eduard Matito   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study

(2016) Mehrnoosh Khodam Hazrati et al.   PHYSICS LETTERS A

Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

(2013) Tian Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improved definition of bond orders for correlated wave functions

(2012) I. Mayer   CHEMICAL PHYSICS LETTERS

QTAIM Characteristics of Halogen Bond and Related Interactions

(2012) Sławomir J. Grabowski   JOURNAL OF PHYSICAL CHEMISTRY A

Amantadine: The journey from fighting flu to treating Parkinson disease

(2012) G. Hubsher et al.   NEUROLOGY

Molecular Model with Quantum Mechanical Bonding Information

(2011) Hugo J. Bohórquez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Symmetry decomposition of quantum chemical bond orders

(2008) Olga V. Sizova et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM