Theoretical Framework for Encapsulation of Inorganic B12N12 Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage Materials

Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2

(2020) Shahid Hussain et al.   Journal of Chemistry

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

(2020) Shahid Hussain et al.   ACS Omega

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

(2020) Riaz Hussain et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

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

DFT study of Ni, Cu, Cd and Ag heavy metal atom adsorption onto the surface of the zinc-oxide nanotube and zinc-oxide graphene-like structure

(2018) A. Hamed Mashhadzadeh et al.   MATERIALS CHEMISTRY AND PHYSICS

DFT Study on Planar (CaO) n Rings (n = 1–5) and Their Hydrogen Storage Behavior: Ca–O Versus Mg–O Clusters

(2017) Ambrish Kumar Srivastava et al.   JOURNAL OF CLUSTER SCIENCE

Finding the Next Deep-Ultraviolet Nonlinear Optical Material: NH4B4O6F

(2017) Guoqiang Shi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Insights into the hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon

(2016) Alejandro Vásquez-Espinal et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Enhancement in hydrogen molecule adsorption on B 12 N 12 nano-cluster by decoration of nickel

(2016) Ali Shokuhi Rad et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

Coordination of nickel atoms with Al12X12 (X = N, P) nanocages enhances H2 adsorption: A surface study by DFT

(2016) Ali Shokuhi Rad et al.   VACUUM

Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages

(2016) Khurshid Ayub   Journal of Materials Chemistry C

Ab initioinvestigations on planar (MgO)nclusters (n = 1–5) and their hydrogen adsorption behaviour

(2015) Ambrish Kumar Srivastava et al.   MOLECULAR SIMULATION

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

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

Endohedral Fullerenes

(2013) Alexey A. Popov et al.   CHEMICAL REVIEWS

First Principles Study on Encapsulation of Alkali Metals into ZnO Nanocage

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

Can Starlike C6Li6 be Treated as a Potential H2 Storage Material?

(2013) Santanab Giri et al.   Journal of Physical Chemistry C

Designing a Deep-Ultraviolet Nonlinear Optical Material with a Large Second Harmonic Generation Response

(2013) Hongping Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic properties of Al/p-Si/C70/Au MIS-type diode

(2013) M. Gedikpınar et al.   SUPERLATTICES AND MICROSTRUCTURES

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

(2013) Morteza Moradi et al.   SYNTHETIC METALS

Fullerene C60 as an inhibitor of high temperature lipid oxidation

(2012) Robert Czochara et al.   CARBON

A Theory Describing Asphaltene Adhesion Fouling Inside Heat Exchanger Tubes

(2012) Christopher A. Bennett   HEAT TRANSFER ENGINEERING

Quantum Mechanical Design of Efficient Second-Order Nonlinear Optical Materials Based on Heteroaromatic Imido-Substituted Hexamolybdates: First Theoretical Framework of POM-Based Heterocyclic Aromatic Rings

(2012) Muhammad Ramzan Saeed Ashraf Janjua   INORGANIC CHEMISTRY

Exohedral and endohedral adsorption of alkaline earth cations in BN nanocluster

(2012) Javad Beheshtian et al.   JOURNAL OF MOLECULAR MODELING

Multiwfn: A multifunctional wavefunction analyzer

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

K3B6O10Cl: A New Structure Analogous to Perovskite with a Large Second Harmonic Generation Response and Deep UV Absorption Edge

(2011) Hongping Wu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Toxic CO detection by B12N12 nanocluster

(2011) Javad Beheshtian et al.   MICROELECTRONICS JOURNAL

Interaction of nucleic acid bases and Watson–Crick base pairs with fullerene: Computational study

(2010) Manoj K. Shukla et al.   CHEMICAL PHYSICS LETTERS

Evidence for Singlet-Oxygen Generation and Biocidal Activity in Photoresponsive Metallic Nitride Fullerene−Polymer Adhesive Films

(2009) D. Michelle McCluskey et al.   ACS Applied Materials & Interfaces

Tuning Conversion Efficiency in Metallo Endohedral Fullerene-Based Organic Photovoltaic Devices

(2009) Russel B. Ross et al.   ADVANCED FUNCTIONAL MATERIALS

Prediction of Remarkably Large Second-Order Nonlinear Optical Properties of Organoimido-Substituted Hexamolybdates

(2009) Muhammad Ramzan Saeed Ashraf Janjua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Study of Hydrogen Adsorption in MOF-5

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

Endohedral fullerenes for organic photovoltaic devices

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

Environmental Applications of Carbon-Based Nanomaterials

(2008) Meagan S. Mauter et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Hydrochalarones: A Novel Endohedral Metallofullerene Platform for Enhancing Magnetic Resonance Imaging Contrast

(2008) Darren K. MacFarland et al.   JOURNAL OF MEDICINAL CHEMISTRY

Large exTTF-Based Dendrimers. Self-Assembly and Peripheral Cooperative Multiencapsulation of C60

(2008) Gustavo Fernández et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pillared Graphene: A New 3-D Network Nanostructure for Enhanced Hydrogen Storage

(2008) Georgios K. Dimitrakakis et al.   NANO LETTERS

Gadofullerene MRI contrast agents

(2008) Robert D Bolskar   Nanomedicine