Physisorption of trichloroethylene and tetrachloroethylene on novel zeta arsenene nanotubes – A first-principles study

First-principles insight into two-dimensional palladium phosphide tellurium (PdPTe) monolayer as a promising scavenger for detecting SF6 decompositions

(2022) Aref Aasi et al.   JOURNAL OF MATERIALS SCIENCE

Methylcyclohexane and methyl methacrylate sensing studies using γ-arsenene nanoribbon – A first-principles investigation

(2022) R. Chandiramouli et al.   Computational and Theoretical Chemistry

Structure Prototype Outperforming MXenes in Stability and Performance in Metal‐Ion Batteries: A High Throughput Study

(2021) Minglei Sun et al.   Advanced Energy Materials

Chemisorption of sulfaguanidine and sulfanilamide drugs on bismuthene nanosheet based on first-principles studies

(2021) R. Bhuvaneswari et al.   APPLIED SURFACE SCIENCE

Interaction of propionate and ethylamine on kagome phosphorene nanoribbons – A DFT study

(2021) V. Nagarajan et al.   CHEMICAL PHYSICS

Ultrahigh Carrier Mobility in the Two-Dimensional Semiconductors B8Si4, B8Ge4, and B8Sn4

(2021) Minglei Sun et al.   CHEMISTRY OF MATERIALS

Sorption studies and removal of chlortetracycline and oxytetracycline using theta phosphorene nanoribbon – A DFT outlook

(2021) V. Nagarajan et al.   JOURNAL OF MOLECULAR LIQUIDS

Adsorption behaviour of sulfisoxazole molecules on tricycle arsenene nanoribbon - a first-principles study

(2021) M.S. Jyothi et al.   JOURNAL OF MOLECULAR LIQUIDS

Adsorption behaviour of trichloropropane and tetrachloroethylene on δ-phosphorene sheets: A first-principles insight

(2021) V. Nagarajan et al.   Computational and Theoretical Chemistry

First-principles studies on sensing properties of delta arsenene nanoribbons towards hexane and heptane molecules

(2021) J. Princy Maria et al.   Computational and Theoretical Chemistry

g-C6N6 monolayer: A highly sensitive molecule sensor for biomarker volatiles of liver cirrhosis

(2021) W.X. Zhang et al.   APPLIED SURFACE SCIENCE

Molecular interaction studies of styrene on single and double-walled square-octagon phosphorene nanotubes – First-principles investigation

(2021) R. Bhuvaneswari et al.   CHEMICAL PHYSICS LETTERS

Ngn (Ng= Ne, Ar, Kr, Xe, and Rn; n=1, 2) encapsulated porphyrin-like porous C24N24 fullerene: A quantum chemical study

(2021) Hadi Parsa et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

DFT study on the adsorption properties of aldrin and dieldrin molecules on blue phosphorene nanotubes

(2021) R. Bhuvaneswari et al.   PHYSICA B-CONDENSED MATTER

Interaction studies of tuberculosis biomarker vapours on novel beta arsenene sheets – A DFT insight

(2021) V. Nagarajan et al.   Computational and Theoretical Chemistry

Adsorption studies of 2,3-butanedione and acetic acid on ζ-phosphorene sheets based on the first-principles study

(2021) M.S. Jyothi et al.   Computational and Theoretical Chemistry

Interaction studies of liver cancer biomarkers on black phosphorene sheets – A DFT outlook

(2021) V. Nagarajan et al.   FlatChem

Two-dimensional PdPS and PdPSe nanosheets: Novel promising sensing platforms for harmful gas molecules

(2021) Aref Aasi et al.   APPLIED SURFACE SCIENCE

Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

(2020) J M Vergara et al.   Materials Research Express

Adsorption of SO2 and NO2 molecule on intrinsic and Pd-doped HfSe2 monolayer: A first-principles study

(2020) Hao Cui et al.   APPLIED SURFACE SCIENCE

Core–Shell Fe/FeS Nanoparticles with Controlled Shell Thickness for Enhanced Trichloroethylene Removal

(2020) Miroslav Brumovský et al.   ACS Applied Materials & Interfaces

2D Material Chemistry: Graphdiyne-based Biochemical Sensing

(2020) Jiaofu Li et al.   CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Au-decorated BN nanotube as a breathalyzer for potential medical applications

(2020) Chenjiao Ge et al.   JOURNAL OF MOLECULAR LIQUIDS

Influence of NiO decoration on adsorption capabilities of black phosphorus monolayer toward nitrogen dioxide: periodic DFT calculations

(2020) Mahdi Ghadiri et al.   MOLECULAR SIMULATION

Recent advance in near-infrared/ultrasound-sensitive 2D-nanomaterials for cancer therapeutics

(2020) Wei Yang et al.   Science China-Materials

Molecular adsorption studies of diethyl sulfide and ethyl methyl sulfide vapors on ζ-phosphorene nanoribbon – A first-principles insight

(2020) R. Bhuvaneswari et al.   APPLIED SURFACE SCIENCE

Structures, properties and application of 2D monoelemental materials (Xenes) as graphene analogues under defect engineering

(2020) Zongyu Huang et al.   Nano Today

Two-dimensional semiconducting antimonene in nanophotonic applications – A review

(2020) Xin Wang et al.   CHEMICAL ENGINEERING JOURNAL

Ru-InN Monolayer as a Gas Scavenger to Guard the Operation Status of SF6 Insulation Devices: A First-Principles Theory

(2019) Hao Cui et al.   IEEE SENSORS JOURNAL

Two-dimensional pnictogens: A review of recent progresses and future research directions

(2019) F. Ersan et al.   Applied Physics Reviews

First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger

(2019) Hao Cui et al.   APPLIED SURFACE SCIENCE

Performance investigation of Zeolitic Imidazolate Framework – 8 (ZIF-8) in the removal of trichloroethylene from aqueous solutions

(2019) Masoumeh Heydari Moghaddam et al.   MICROCHEMICAL JOURNAL

Enhanced removal of tetrachloroethylene from aqueous solutions by biodegradation coupled with nZVI modified by layered double hydroxide

(2019) Qing Wang et al.   CHEMOSPHERE

C 3 N monolayers as promising candidates for NO 2 sensors

(2018) Dongwei Ma et al.   SENSORS AND ACTUATORS B-CHEMICAL

Pd-doped MoS2 monolayer: A promising candidate for DGA in transformer oil based on DFT method

(2018) Hao Cui et al.   APPLIED SURFACE SCIENCE

Pt & Pd decorated CNT as a workable media for SOF2 sensing: A DFT study

(2018) Hao Cui et al.   APPLIED SURFACE SCIENCE

Theoretical study of phosphorene multilayers: optical properties and small organic molecule physisorption

(2017) Diego A. Ospina et al.   JOURNAL OF MATERIALS SCIENCE

Sulfur mustard gas adsorption on ZnO fullerene-like nanocage: Quantum chemical calculations

(2017) Mohammad Kazemi et al.   SUPERLATTICES AND MICROSTRUCTURES

Emerging Trends in Phosphorene Fabrication towards Next Generation Devices

(2017) Sathish Chander Dhanabalan et al.   Advanced Science

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption of organic contaminants by graphene nanosheets, carbon nanotubes and granular activated carbons under natural organic matter preloading conditions

(2016) Gamze Ersan et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Removal of Tetrachloroethylene from Aqueous Solutions by Adsorption on Clay Minerals

(2015) A. Gil et al.   ADSORPTION SCIENCE & TECHNOLOGY

Adsorption and Diffusion of Lithium on Monolayer Transition Metal Dichalcogenides (MoS2(1–x)Se2x) Alloys

(2015) Fatih Ersan et al.   Journal of Physical Chemistry C

Enhanced Photocatalytic Activity of TiO2 Nanosheets by Doping with Cu for Chlorinated Solvent Pollutants Degradation

(2014) Landry Biyoghe Bi Ndong et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Sensitivity of BN nano-cages to caffeine and nicotine molecules

(2014) Alireza Soltani et al.   SUPERLATTICES AND MICROSTRUCTURES

Production and use of biochar from buffalo-weed (Ambrosia trifidaL.) for trichloroethylene removal from water

(2013) Mahtab Ahmad et al.   JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY

Removal of trichloroethylene by zerovalent iron/activated carbon derived from agricultural wastes

(2013) Yuh-fan Su et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

Role of sodium decoration on the methane storage properties of BC3 nanosheet

(2013) Morteza Moradi et al.   STRUCTURAL CHEMISTRY

Functionalization of BN nanosheet with N2H4 may be feasible in the presence of Stone–Wales defect

(2013) Javad Beheshtian et al.   STRUCTURAL CHEMISTRY

Modifying Metal Nanoparticle Placement on Carbon Supports Using an Aerosol-Based Process, with Application to the Environmental Remediation of Chlorinated Hydrocarbons

(2011) Bhanukiran Sunkara et al.   LANGMUIR

An integrated model for assessing the risk of TCE groundwater contamination to human receptors and surface water ecosystems

(2010) Ursula S. McKnight et al.   ECOLOGICAL ENGINEERING

Use of an integrated photocatalysis/hollow fiber microfiltration system for the removal of trichloroethylene in water

(2007) Kwang-Ho Choo et al.   JOURNAL OF HAZARDOUS MATERIALS