A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries

CuO nano hexagons, an efficient energy storage material for Li- ion battery application

(2017) P. Subalakshmi et al.   JOURNAL OF ALLOYS AND COMPOUNDS

A DFT study on the central-ring doped HBC nanographenes

(2017) A. Hosseinian et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Na-ion batteries based on the inorganic BN nanocluster anodes: DFT studies

(2017) K. Nejati et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The effect of structural curvature on the cell voltage of BN nanotube based Na-ion batteries

(2017) K. Nejati et al.   JOURNAL OF MOLECULAR LIQUIDS

The Hartree-Fock exchange effect on the CO adsorption by the boron nitride nanocage

(2017) E. Vessally et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Cyclosarin nerve agent interaction with the pristine, Stone Wales defected, and Si-doped BN nanosheets: Theoretical study

(2017) K. Nejati et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Selective sensing of ozone and the chemically active gaseous species of the troposphere by using the C20 fullerene and graphene segment

(2017) Esmail Vessally et al.   TALANTA

Benzoylethanamine drug interaction with the AlN nanosheet, nanotube and nanocage: Density functional theory studies

(2017) Akram Hosseinian et al.   THIN SOLID FILMS

A Density functional theory study of the sensitivity of two-dimensional BN nanosheet to nerve agents cyclosarin and tabun

(2017) L. Safari et al.   THIN SOLID FILMS

Utility of extrinsic [60] fullerenes as work function type sensors for amphetamine drug detection: DFT studies

(2017) S. Bashiri et al.   VACUUM

A theoretical study on the C 30 X 15 Y 15 (X = B, and Al; Y = N, and P) heterofullerenes

(2017) A. Hosseinian et al.   Computational and Theoretical Chemistry

NO 2 sensing properties of a borazine doped nanographene: A DFT study

(2017) A. Hosseinian et al.   Computational and Theoretical Chemistry

On the utility of C 24 fullerene framework for Li-ion batteries: Quantum chemical analysis

(2016) Zargham Bagheri   APPLIED SURFACE SCIENCE

First-principles simulations of lithiation–deformation behavior in silicon nanotube electrodes

(2016) Bingbing Chen et al.   COMPUTATIONAL MATERIALS SCIENCE

Tin Selenide – Multi-Walled Carbon Nanotubes Hybrid Anodes for High Performance Lithium-Ion Batteries

(2016) Ashim Gurung et al.   ELECTROCHIMICA ACTA

Two-dimensional imaging of charge/discharge by Bragg edge analysis of electrode materials for pulsed neutron-beam transmission spectra of a Li-ion battery

(2016) Koichi Kino et al.   SOLID STATE IONICS

Oxygen character in the density of states as an indicator of the stability of Li-ion battery cathode materials

(2016) M.D. Johannes et al.   SOLID STATE IONICS

A computational study on the SO 2 adsorption by the pristine, Al, and Si doped BN nanosheets

(2016) F. Behmagham et al.   SUPERLATTICES AND MICROSTRUCTURES

Possibility of sensing, adsorbing, and destructing the Tabun-2D-skeletal (Tabun nerve agent) by C 20 fullerene and its boron and nitrogen doped derivatives

(2016) Seyyed Amir Siadati et al.   SYNTHETIC METALS

Carbon nanocone as an electronic sensor for HCl gas: Quantum chemical analysis

(2016) E. Vessally et al.   VACUUM

Si clusters/defective graphene composites as Li-ion batteries anode materials: A density functional study

(2015) Meng Li et al.   APPLIED SURFACE SCIENCE

Ab initio studies of the interaction of formaldehyde with beryllium oxide nanotube

(2015) Somayeh F. Rastegar et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Electrochemical performance of Li-ion batteries assembled with water-processable electrodes

(2015) Pier Paolo Prosini et al.   SOLID STATE IONICS

Defective Graphene as a High-Capacity Anode Material for Na- and Ca-Ion Batteries

(2014) Dibakar Datta et al.   ACS Applied Materials & Interfaces

Ti3C2 MXene as a High Capacity Electrode Material for Metal (Li, Na, K, Ca) Ion Batteries

(2014) Dequan Er et al.   ACS Applied Materials & Interfaces

Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene

(2014) Ali Ahmadi Peyghan et al.   JOURNAL OF MOLECULAR MODELING

Ammonia borane reaction with a BN nanotube: a hydrogen storage route

(2014) Ali Ahmadi Peyghan et al.   MONATSHEFTE FUR CHEMIE

Density functional study on the adsorption and dissociation of nitroamine over the nanosized tube of MgO

(2014) Maryam Nayebzadeh et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Boron doped defective graphene as a potential anode material for Li-ion batteries

(2014) Rahul P. Hardikar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DFT study of NH3 adsorption on pristine, Ni- and Si-doped graphynes

(2014) Ali Ahmadi Peyghan et al.   PHYSICS LETTERS A

First principle study of hydrogen storage on the graphene-like aluminum nitride nanosheet

(2014) Morteza Moradi et al.   STRUCTURAL CHEMISTRY

TeO2 nanostructures as a NO2 sensor: DFT investigation

(2014) V. Nagarajan et al.   Computational and Theoretical Chemistry

Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag(111)

(2013) P. Tsipas et al.   APPLIED PHYSICS LETTERS

NO2 detection by nanosized AlN sheet in the presence of NH3: DFT studies

(2013) Somayeh F. Rastegar et al.   APPLIED SURFACE SCIENCE

ZnO Nanocluster as a Potential Catalyst for Dissociation of H2S Molecule

(2013) Ali Ahmadi Peyghan et al.   JOURNAL OF CLUSTER SCIENCE

A DFT study on the sensing behavior of a BC2N nanotube toward formaldehyde

(2013) Maziar Noei et al.   JOURNAL OF MOLECULAR MODELING

Sodium-Ion Batteries

(2012) Michael D. Slater et al.   ADVANCED FUNCTIONAL MATERIALS

Nitrogen-Doped Porous Carbon Nanofiber Webs as Anodes for Lithium Ion Batteries with a Superhigh Capacity and Rate Capability

(2012) Long Qie et al.   ADVANCED MATERIALS

Na-ion batteries, recent advances and present challenges to become low cost energy storage systems

(2012) Verónica Palomares et al.   Energy & Environmental Science

First Principles Calculations of Electric Field Effect on the (6,0) Zigzag Single-Walled Silicon Carbide Nanotube for use in Nano-Electronic Circuits

(2012) Ali Ahmadi Peyghan et al.   JOURNAL OF CLUSTER SCIENCE

A simple approach to covalent functionalization of boron nitride nanotubes

(2012) Gianni Ciofani et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes

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

Adsorption of CO molecule on AlN nanotubes by parallel electric field

(2012) Ali Ahmadi Peyghan et al.   JOURNAL OF MOLECULAR MODELING

A first-principles study of H2S adsorption and dissociation on the AlN nanotube

(2012) Javad Beheshtian et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Fluorination of the exterior surface of AlN nanotube: A DFT study

(2012) Mohammad T. Baei et al.   SUPERLATTICES AND MICROSTRUCTURES

DFT study of NO2 adsorption on the AlN nanocones

(2012) Zargham Bagheri et al.   Computational and Theoretical Chemistry

Synthesis of Monolayer Hexagonal Boron Nitride on Cu Foil Using Chemical Vapor Deposition

(2011) Ki Kang Kim et al.   NANO LETTERS

Boron Nitride Nanotubes and Nanosheets

(2010) Dmitri Golberg et al.   ACS Nano

“White Graphenes”: Boron Nitride Nanoribbons via Boron Nitride Nanotube Unwrapping

(2010) Haibo Zeng et al.   NANO LETTERS

High-power lithium batteries from functionalized carbon-nanotube electrodes

(2010) Seung Woo Lee et al.   Nature Nanotechnology

Transport properties of boron-doped single-walled silicon carbide nanotubes

(2010) Y.T. Yang et al.   PHYSICA B-CONDENSED MATTER

On the Way to Rechargeable Mg Batteries: The Challenge of New Cathode Materials†

(2009) E. Levi et al.   CHEMISTRY OF MATERIALS

First principles computational materials design for energy storage materials in lithium ion batteries

(2009) Ying Shirley Meng et al.   Energy & Environmental Science

Carbon nanotubes for lithium ion batteries

(2009) Brian J. Landi et al.   Energy & Environmental Science

Boron Nitride Nanotubes Are Noncytotoxic and Can Be Functionalized for Interaction with Proteins and Cells

(2009) Xing Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Building better batteries

(2008) M. Armand et al.   NATURE

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY