Heteroatoms (B, N, and P) doped on nickel-doped graphene for phosgene (COCl2) adsorption: insight from theoretical calculations

Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites

(2022) Ayesha Ashraf et al.   ACS Omega

First principle density functional theory study on the electrochemical properties of cyclohexanone derivatives as organic carbonyl-based cathode material for lithium-ion batteries

(2022) ThankGod C. Egemonye et al.   Arabian Journal of Chemistry

DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases

(2022) Hasnain Sajid et al.   Computational and Theoretical Chemistry

Surface Functionalization of Si6Li6 Cluster with Superalkalis to Achieve High Nonlinear Optical Response: A DFT Study

(2022) Faiqa Khaliq et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

(2022) Hitler Louis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling of Ca12O12, Mg12O12, and Al12N12 nanostructured materials as sensors for phosgene (Cl2CO)

(2022) Hitler Louis et al.   Materials Today Communications

Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach

(2022) Sania Bibi et al.   JOURNAL OF MOLECULAR LIQUIDS

Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)

(2022) Hitler Louis et al.   ACS Omega

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material

(2022) Hitler Louis et al.   ACS Omega

A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials

(2021) Shahid Hussain et al.   ACS Omega

Adsorption mechanism of p- aminophenol over silver-graphene composite: A first principles study

(2021) Tabish Jadoon et al.   JOURNAL OF MOLECULAR LIQUIDS

Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations

(2021) Tabish Jadoon et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Novel hydrogen cyanide gas sensor: A simulation study of graphene nanoribbon doped with boron and phosphorus

(2021) R. Deji et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

(2020) Xin Gao et al.   Nanomaterials

Feasibility of pristine, Al-doped and Ga-doped Boron Nitride nanotubes for detecting SF4 gas: A DFT, NBO and QTAIM investigation

(2020) Ebrahim Nemati-Kande et al.   APPLIED SURFACE SCIENCE

Graphene-polyaniline composite as superior electrochemical sensor for detection of cyano explosives

(2020) Bilal Ahmad Farooqi et al.   EUROPEAN POLYMER JOURNAL

Adsorption of 1-chloro-1,2,2,2-tetrafluoroethane on pristine, Al, Ga-doped boron nitride nanotubes: a study involving PBC-DFT, NBO analysis, and QTAIM

(2020) Mohsen Doust Mohammadi et al.   Canadian Journal of Chemistry

Density functional theory calculations of NO2 and H2S adsorption on the group 10 transition metal (Ni, Pd and Pt) decorated graphene

(2019) Zheng Bo et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Adsorption of NO and NO2 molecules on defected-graphene and ozone-treated graphene: First-principles analysis

(2019) Muhammad Ali et al.   SURFACE SCIENCE

Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): A comparative DFT study

(2019) Parisa Nematollahi et al.   APPLIED SURFACE SCIENCE

Co-modulation of graphene by N hetero-doping &vacancy defects and the effect on NO2 adsorption and sensing: First-principles study

(2019) Yuxiang Qin et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

ZIF-67 MOF-derived unique double-shelled Co3O4/NiCo2O4 nanocages for superior Gas-sensing performances

(2019) Jing Tan et al.   SENSORS AND ACTUATORS B-CHEMICAL

The Application of Carbon Nanotube/Graphene‐Based Nanomaterials in Wastewater Treatment

(2019) Zefang Yin et al.   Small

Metal-doped graphitic carbon nitride (g-C 3 N 4 ) as selective NO 2 sensors: A first-principles study

(2018) Hong-ping Zhang et al.   APPLIED SURFACE SCIENCE

Beryllium oxide (BeO) nanotube provides excellent surface towards adenine adsorption: A dispersion-corrected DFT study in gas and water phases

(2018) Mitra Sherafati et al.   CURRENT APPLIED PHYSICS

AlN and AlP doped graphene quantum dots as novel drug delivery systems for 5-fluorouracil drug: Theoretical studies

(2018) Morteza Vatanparast et al.   JOURNAL OF FLUORINE CHEMISTRY

Computational studies on the doped graphene quantum dots as potential carriers in drug delivery systems for isoniazid drug

(2018) Morteza Vatanparast et al.   STRUCTURAL CHEMISTRY

A Comparative Computational Investigation of Phosgene Adsorption on (XY)12 (X = Al, B and Y = N, P) Nanoclusters: DFT Investigations

(2018) Rahman Padash et al.   JOURNAL OF CLUSTER SCIENCE

Detection of trace level of hazardous phosgene gas on antimonene nanotube based on first-principles method

(2018) V. Nagarajan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The adsorption and diffusion behavior of noble metal adatoms (Pd, Pt, Cu, Ag and Au) on a MoS2 monolayer: a first-principles study

(2017) Ping Wu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

O 3 and SO 2 sensing concept on extended surface of B 12 N 12 nanocages modified by Nickel decoration: A comprehensive DFT study

(2017) Ali Shokuhi Rad et al.   SOLID STATE SCIENCES

First-principles study of SF 6 decomposed gas adsorbed on Au-decorated graphene

(2016) Xiaoxing Zhang et al.   APPLIED SURFACE SCIENCE

Application of carbon nanostructures toward SO2and SO3adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations

(2016) Ali Shokuhi Rad et al.   Journal of Sulfur Chemistry

Adsorption of C2H2 and C2H4 on Pt-decorated graphene nanostructure: Ab-initio study

(2016) Ali Shokuhi Rad   SYNTHETIC METALS

A first-principles study on gas sensing properties of graphene and Pd-doped graphene

(2015) Ling Ma et al.   APPLIED SURFACE SCIENCE

Al12N12 nanocage as a potential sensor for phosgene detection

(2014) Mohammad T. Baei et al.   CANADIAN JOURNAL OF CHEMISTRY

Enhanced CO2 capture in Fe3O4-graphene nanocomposite by physicochemical adsorption

(2014) A. K. Mishra et al.   JOURNAL OF APPLIED PHYSICS

Adsorption of molecular oxygen on VIIIB transition metal-doped graphene: A DFT study

(2014) F. Nasehnia et al.   MODERN PHYSICS LETTERS B

Pt-decorated graphene as superior media for H2S adsorption: A first-principles study

(2012) Masoud Darvish Ganji et al.   APPLIED SURFACE SCIENCE

A self-assembled Ag nanoparticle agglomeration process on graphene for enhanced light output in GaN-based LEDs

(2012) Jae-Phil Shim et al.   NANOTECHNOLOGY

Pyrene-Based Materials for Organic Electronics

(2011) Teresa M. Figueira-Duarte et al.   CHEMICAL REVIEWS

An ab initio study on gas sensing properties of graphene and Si-doped graphene

(2011) Y. Zou et al.   EUROPEAN PHYSICAL JOURNAL B

Multiwfn: A multifunctional wavefunction analyzer

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

Carbon dioxide gas sensor using a graphene sheet

(2011) Hyeun Joong Yoon et al.   SENSORS AND ACTUATORS B-CHEMICAL

Atomic layers of hybridized boron nitride and graphene domains

(2010) Lijie Ci et al.   NATURE MATERIALS

Dispersions, novel nanomaterial sensors and nanoconjugates based on carbon nanotubes

(2009) Ignác Capek   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study

(2009) Jiayu Dai et al.   APPLIED PHYSICS LETTERS