Adsorption studies of camphene and eucalyptol molecules on orthorhombic germanane nanosheet - A first-principles investigation

Potential sensing of toxic chemical warfare agents (CWAs) by twisted nanographenes: A first principle approach

(2022) Naila Sattar et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight

(2022) Uroosa Sohail et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

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

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

Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation

(2022) Uroosa Sohail et al.   ACS Omega

Sorption studies of dimethyl sulfoxide and tetrahydrofuran on gamma arsenene nanotubes – A first-principles study

(2022) V. Nagarajan et al.   APPLIED SURFACE SCIENCE

CNT biodevices for early liver cancer diagnosis based on biomarkers detection- a promising platform

(2022) Aref Aasi et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Adsorption of CO2, H2O, H2S, NH3 and NO2 on germanane nanosheet—A density functional study

(2022) V. Kannan et al.   Computational and Theoretical Chemistry

Sensing response of novel ε-antimonene nanosheet towards ethyl acetate and isopropyl acetate – A DFT insight

(2022) V. Nagarajan et al.   CHEMICAL PHYSICS

Cyclohexane and n-hexane adsorption studies on novel hex-star antimonene nanosheets – A first-principles outlook

(2022) V. Nagarajan et al.   INORGANIC CHEMISTRY COMMUNICATIONS

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

(2022) M.S. Jyothi et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Acetophenone and benzophenone adsorption studies on θ-phosphorene nanosheets – A DFT investigation

(2022) V. Nagarajan et al.   Computational and Theoretical Chemistry

Impact of different structural defects on fundamental properties of blue phosphorene nanotubes

(2022) J.M. Vergara et al.   Computational Condensed Matter

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

(2021) Minglei Sun et al.   Advanced Energy Materials

Adsorption of constitutional isomers of cyclic monoterpenes on hydroxylated silica surfaces

(2021) Liubin Huang et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Molecular adsorption studies of formaldehyde and methanol on novel twisted bilayer beta phosphorene sheets – a first-principles investigation

(2021) V. Nagarajan et al.   MOLECULAR PHYSICS

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

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

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

Recent development in emerging phosphorene based novel materials: Progress, challenges, prospects and their fascinating sensing applications

(2021) Ayesha Khan Tareen et al.   PROGRESS IN SOLID STATE 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

Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach

(2021) Misbah Asif et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

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

Theoretical insights into hydrogen sensing capabilities of black phosphorene modified through ZnO doping and decoration

(2020) Mohammad Ghashghaee et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

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

Defect engineering and zinc oxide doping of black phosphorene for nitrogen dioxide capture and detection: quantum-chemical calculations

(2020) Mohammad Ghashghaee 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

Germanane nanosheet as a novel biosensor for liver cirrhosis based on adsorption of biomarker volatiles – A DFT study

(2019) U. Srimathi et al.   APPLIED SURFACE SCIENCE

Point Defects in Blue Phosphorene

(2019) Minglei Sun et al.   CHEMISTRY OF MATERIALS

Influence of defects and dopants on the sensitivity of arsenene towards HCN

(2019) Qingxiao Zhou et al.   APPLIED SURFACE SCIENCE

Adsorption mechanism of SF 6 decomposed species on pyridine-like PtN 3 embedded CNT: A DFT study

(2018) Hao Cui et al.   APPLIED SURFACE SCIENCE

Electric field improved the sensitivity of CO on substitutionally doped antimonene

(2018) T.T. Li 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

Detection of nucleobases using 2D germanane nanosheet: A first-principles study

(2018) U. Srimathi et al.   Computational and Theoretical Chemistry

Interactions of B12N12 fullerenes on graphene and boron nitride nanosheets: A DFT study

(2018) J. Carreto Escobar et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

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

(2018) Hao Cui et al.   APPLIED SURFACE SCIENCE

Ab initio study of new sp3 silicon and germanium allotropes predicted from the zeolite topologies

(2017) Vladimir A. Saleev et al.   EUROPEAN PHYSICAL JOURNAL B

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

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

The adsorption of CO and NO on the MoS 2 monolayer doped with Au, Pt, Pd, or Ni: A first-principles study

(2016) Dongwei Ma et al.   APPLIED SURFACE SCIENCE

Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: A first principles study

(2016) Ali Shokuhi Rad et al.   APPLIED SURFACE SCIENCE

Modulating electronic, magnetic and chemical properties of MoS 2 monolayer sheets by substitutional doping with transition metals

(2016) Dongwei Ma et al.   APPLIED SURFACE SCIENCE

Adsorption studies of NH3 molecules on functionalized germanene nanosheet – A DFT study

(2016) R. Chandiramouli et al.   CHEMICAL PHYSICS LETTERS

Impact of room fragrance products on indoor air quality

(2015) Erik Uhde et al.   ATMOSPHERIC ENVIRONMENT

Low-energy tetrahedral polymorphs of carbon, silicon, and germanium

(2015) Andrés Mujica et al.   PHYSICAL REVIEW B

GeH: a novel material as a visible-light driven photocatalyst for hydrogen evolution

(2014) Zhenhua Liu et al.   CHEMICAL COMMUNICATIONS

Selective Terpene Vapor Detection Using Molecularly Imprinted Polymer Coated Au Nanoparticle LSPR Sensor

(2014) Bin Chen et al.   IEEE SENSORS JOURNAL

A first-principles study of gas adsorption on germanene

(2014) Wenqi Xia 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

Stability and Exfoliation of Germanane: A Germanium Graphane Analogue

(2013) Elisabeth Bianco et al.   ACS Nano

Response of Si- and Al-doped graphenes toward HCN: A computational study

(2012) Somayeh F. Rastegar et al.   APPLIED SURFACE SCIENCE

High Efficiency Graphene Solar Cells by Chemical Doping

(2012) Xiaochang Miao et al.   NANO LETTERS

Evidence of Silicene in Honeycomb Structures of Silicon on Ag(111)

(2012) Baojie Feng et al.   NANO LETTERS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Atomically ThinMoS2: A New Direct-Gap Semiconductor

(2010) Kin Fai Mak et al.   PHYSICAL REVIEW LETTERS

Interfacial Chemistry in Indoor Environments

(2008) Glenn Morrison   ENVIRONMENTAL SCIENCE & TECHNOLOGY