Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages

Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2

(2020) Shahid Hussain et al.   Journal of Chemistry

Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells

(2020) Zainab Afzal et al.   JOURNAL OF MOLECULAR MODELING

Enhancement in Photovoltaic Properties of N , N ‐diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells

(2020) Riaz Hussain et al.   ChemistrySelect

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study

(2020) Shahid Hussain et al.   ACS Omega

Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells

(2020) Muhammad Bilal Ahmed Siddique et al.   ChemistrySelect

Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials

(2020) Shahid Hussain et al.   ACS Omega

Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells

(2020) Muhammad Yasir Mehboob et al.   Computational and Theoretical Chemistry

Diffusion of alkali metal atoms (Li, Na, K) on aluminum nitride and boron nitride nanocages; a density functional theory study

(2018) Sajida Munsif et al.   JOURNAL OF MOLECULAR LIQUIDS

Exploring the novel donor-nanotube archetype as an efficient third-order nonlinear optical material: asymmetric open-shell carbon nanotubes

(2018) Shabbir Muhammad et al.   Nanoscale

Adsorption properties of acetylene and ethylene molecules onto pristine and nickel-decorated Al 12 N 12 nanoclusters

(2017) Ali Shokuhi Rad et al.   MATERIALS CHEMISTRY AND PHYSICS

The electronic and structural responses of B 12 N 12 nanocage toward the adsorption of some nonpolar X 2 molecules: X = (Li, Be, B, N, O, F, Cl, Br, I): A DFT approach

(2017) Aidin Bahrami et al.   Computational and Theoretical Chemistry

Theoretical assessment of the electro-optical features of the group III nitrides (B12N12, Al12N12 and Ga12N12) and group IV carbides (C24, Si12C12 and Ge12C12) nanoclusters encapsulated with alkali metals (Li, Na and K)

(2016) Elham Tahmasebi et al.   APPLIED SURFACE SCIENCE

A comparative density functional theory study of guanine chemisorption on Al 12 N 12 , Al 12 P 12 , B 12 N 12 , and B 12 P 12 nano-cages

(2016) Ali Shokuhi Rad et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Ni adsorption on Al 12 P 12 nano-cage: A DFT study

(2016) Ali Shokuhi Rad et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Tuning the push–pull configuration for efficient second-order nonlinear optical properties in some chalcone derivatives

(2016) Shabbir Muhammad et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table

(2016) Qing Zhao et al.   Journal of Physical Chemistry C

Study on the adsorption properties of O 3 , SO 2 , and SO 3 on B-doped graphene using DFT calculations

(2016) Ali Shokuhi Rad et al.   JOURNAL OF SOLID STATE CHEMISTRY

A first-principles study of the linear and nonlinear optical properties of isoxazole derivatives

(2016) Ahmad Irfan et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Characterization of the fullerene end-functionalized ZnO nanotube: A computational study

(2016) Davood Farmanzade et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Detailed surface study of adsorbed nickel on Al 12 N 12 nano-cage

(2016) Ali Shokuhi Rad et al.   THIN SOLID FILMS

Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study

(2016) Ali Shokuhi Rad et al.   VACUUM

Theoretical study of FeB35+nN36-n(n = 0, 1) nanocages: Chemical reactivity descriptors

(2015) Davood Farmanzadeh et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Phenol interaction with different nano-cages with and without an electric field: a DFT study

(2014) Alireza Soltani et al.   STRUCTURAL CHEMISTRY

Efficient dehydrogenation of formic acid using Al 12 N 12 nanocage: A DFT study

(2014) Mehdi D. Esrafili et al.   SUPERLATTICES AND MICROSTRUCTURES

First Principles Study on Encapsulation of Alkali Metals into ZnO Nanocage

(2013) Mohammad T. Baei et al.   CHINESE JOURNAL OF CHEMICAL PHYSICS

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

Tuning the electronic properties of C30B15N15 fullerene via encapsulation of alkali and alkali earth metals

(2013) Morteza Moradi et al.   SYNTHETIC METALS

The encapsulated lithium effect of Li@C60Cl8 remarkably enhances the static first hyperpolarizability

(2013) Li-Jie Wang et al.   RSC Advances

Quantum chemical design of nonlinear optical materials by sp2-hybridized carbon nanomaterials: issues and opportunities

(2013) Shabbir Muhammad et al.   Journal of Materials Chemistry C

DFT study on nonlinear optical properties of lithium-doped corannulene

(2012) YaJun Jiang et al.   CHINESE SCIENCE BULLETIN

Selective function of Al12N12 nano-cage towards NO and CO molecules

(2012) Javad Beheshtian et al.   COMPUTATIONAL MATERIALS SCIENCE

Metal free hydrogenation reaction on carbon doped boron nitride fullerene: A DFT study on the kinetic issue

(2012) Hongyu Wu et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Ab initio simulations of doped single-walled carbon nanotube sensors

(2011) Jamal A. Talla   CHEMICAL PHYSICS

Alkali metal atom-aromatic ring: A novel interaction mode realizes large first hyperpolarizabilities of M@AR (M = Li, Na, and K, AR = pyrrole, indole, thiophene, and benzene)

(2011) Guangtao Yu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

6-Fold-Symmetrical AlN Hierarchical Nanostructures: Synthesis and Field-Emission Properties

(2009) Fan Zhang et al.   Journal of Physical Chemistry C

Ab Initio Study of Hydrogen Adsorption in MOF-5

(2009) Kaido Sillar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantum Mechanical Design and Structure of the Li@B10H14Basket with a Remarkably Enhanced Electro-Optical Response

(2009) Shabbir Muhammad et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY