Electronic and optical properties of C24, C12X6Y6, and X12Y12 (X = B, Al and Y = N, P)

Electronic and Structural Study of ZnxSx [x = 12, 16, 24, 28, 36, 48, 96, and 108] Cage Structures

(2017) S. Bhusal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hockey-stick-shaped mesogens based on 1,3,4-thiadiazole: synthesis, mesomorphism, photophysical and DFT studies

(2017) Sandip Kumar Saha et al.   LIQUID CRYSTALS

DFT study of boron trichloride adsorption on the surface of Al12N12 nanocluster

(2017) Ali Shokuhi Rad et al.   MOLECULAR PHYSICS

Fullerene-C 60 and crown ether doped on C 60 sensors for high sensitive detection of alkali and alkaline earth cations

(2017) Fatemeh Alipour Zaghmarzi et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Theoretical investigation of electronic, vibrational, and nonlinear optical properties of 4-fluoro-4-hydroxybenzophenone

(2017) David Pegu et al.   SPECTROSCOPY LETTERS

The Effect of Boron and Nitrogen Doping in Electronic, Magnetic, and Optical Properties of Graphyne

(2016) Barnali Bhattacharya et al.   Journal of Physical Chemistry C

Electronic and Optical Properties of VSc2N@C68 Fullerene

(2016) Shusil Bhusal et al.   Journal of Physical Chemistry C

Hexagonal Planar CdS Monolayer Sheet for Visible Light Photocatalysis

(2016) Priyanka Garg et al.   Journal of Physical Chemistry C

Broad Family of Carbon Nanoallotropes: Classification, Chemistry, and Applications of Fullerenes, Carbon Dots, Nanotubes, Graphene, Nanodiamonds, and Combined Superstructures

(2015) Vasilios Georgakilas et al.   CHEMICAL REVIEWS

Pristine and BN doped graphyne derivatives for UV light protection

(2015) Barnali Bhattacharya et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Electronic and optical properties of pristine and boron–nitrogen doped graphyne nanotubes

(2015) B. Bhattacharya et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reactivity dynamics of confined atoms in the presence of an external magnetic field

(2014) Munmun Khatua et al.   EUROPEAN PHYSICAL JOURNAL D

Observation of an all-boron fullerene

(2014) Hua-Jin Zhai et al.   Nature Chemistry

Doping the Alkali Atom: An Effective Strategy to Improve the Electronic and Nonlinear Optical Properties of the Inorganic Al12N12 Nanocage

(2013) Min Niu et al.   INORGANIC CHEMISTRY

Accurate Computation of Cohesive Energies for Small to Medium-Sized Gold Clusters

(2013) Bun Chan et al.   Journal of Chemical Theory and Computation

Density Functional Theory Study of the Silicene-like SiX and XSi3 (X = B, C, N, Al, P) Honeycomb Lattices: The Various Buckled Structures and Versatile Electronic Properties

(2013) Yi Ding et al.   Journal of Physical Chemistry C

Quantum chemical study of fluorinated AlN nano-cage

(2012) Javad Beheshtian et al.   APPLIED SURFACE SCIENCE

Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): electronic structure, structural stability, chemical bonding, and optical properties

(2012) Li-Ming Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Applications of Functionalized Fullerenes in Tumor Theranostics

(2012) Zhiyun Chen et al.   Theranostics

A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages

(2011) Javad Beheshtian et al.   JOURNAL OF MOLECULAR MODELING

Fullerene C60 as a multifunctional system for drug and gene delivery

(2011) Alejandro Montellano et al.   Nanoscale

C60/NiFe combination as a promising platform for molecular spintronics

(2011) M. Gobbi et al.   ORGANIC ELECTRONICS

A tug-of-war between electronic excitation and confinement in a dynamical context

(2011) Utpal Sarkar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio investigations on the crystal structure, formation enthalpy, electronic structure, chemical bonding, and optical properties of experimentally synthesized isoreticular metal–organic framework-10 and its analogues: M-IRMOF-10 (M = Zn, Cd, Be, Mg, Ca, Sr and Ba)

(2011) Li-Ming Yang et al.   RSC Advances

Endohedral fullerenes for organic photovoltaic devices

(2009) Russel B. Ross et al.   NATURE MATERIALS

Boron phosphide as the buffer-layer for the epitaxial III-nitride growth: A theoretical study

(2008) V.A. Ferreira et al.   JOURNAL OF CRYSTAL GROWTH

On the Use of Bond-Counting Rules in Predicting the Stability of C12B6N6 Fullerene

(2008) X. F. Fan et al.   Journal of Physical Chemistry C