Choloromethane and bromomethane adsorption studies on hex-star phosphorene nanoribbon – A DFT insight

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

CS2 And H2S adsorption studies on novel hex-star phosphorene nanosheet – a DFT perspective

(2022) V. Nagarajan et al.   MOLECULAR PHYSICS

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

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

Adsorption studies of SF6 and decomposed constituents on 4–8 arsenene nanotubes – A first-principles study

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

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

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

(2022) V. Nagarajan et al.   CHEMICAL PHYSICS

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

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

(2021) Minglei Sun et al.   CHEMISTRY OF MATERIALS

From phosphorus to phosphorene: Applications in disease theranostics

(2021) Yao Zhu et al.   COORDINATION CHEMISTRY REVIEWS

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

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

Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study

(2021) Misbah Asif 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

Halomethane Adsorption Studies on Silicane Sheets: A First-Principles Perception

(2020) R. Bhuvaneswari et al.   Journal of Inorganic and Organometallic Polymers and Materials

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

Phosphorene defects for high-quality detection of nitric oxide and carbon monoxide: A periodic density functional study

(2020) Mehdi Ghambarian et al.   CHEMICAL ENGINEERING JOURNAL

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

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

Ultrahigh-sensitive gas sensors based on doped phosphorene: A first-principles investigation

(2019) Jariyanee Prasongkit et al.   APPLIED SURFACE SCIENCE

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

(2019) Qingxiao Zhou et al.   APPLIED SURFACE SCIENCE

Nanofilter platform based on functionalized carbon nanotubes for adsorption and elimination of Acrolein, a toxicant in cigarette smoke

(2018) Mehdi Yoosefian et al.   APPLIED SURFACE SCIENCE

Structural complexity and wide application of two-dimensional S/O type antimonene

(2018) T.T. Li 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

Adsorption of chemical warfare agents over C 24 fullerene: Effects of decoration of cobalt

(2018) Alireza Soltani et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Electronic and optical properties of functionalized zigzag ZnO nanotubes

(2018) Anurag Srivastava et al.   JOURNAL OF MOLECULAR MODELING

Tunable electronic and magnetic properties of transition metals doped antimonene: a first-principles study

(2018) Cheng He et al.   Materials Research Express

The adsorption of bromomethane onto the exterior surface of aluminum nitride, boron nitride, carbon, and silicon carbide nanotubes: A PBC-DFT, NBO, and QTAIM study

(2018) Mohsen Doust Mohammadi et al.   Computational and Theoretical Chemistry

Phosphorene: A Promising Candidate for Highly Sensitive and Selective SF6 Decomposition Gas Sensors

(2017) Ai-Jun Yang et al.   IEEE ELECTRON DEVICE LETTERS

Recent advances in black phosphorus-based photonics, electronics, sensors and energy devices

(2017) Ye Zhou et al.   Materials Horizons

Emerging Trends in Phosphorene Fabrication towards Next Generation Devices

(2017) Sathish Chander Dhanabalan et al.   Advanced 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

Substitutionally doped phosphorene: electronic properties and gas sensing

(2016) Nawat Suvansinpan et al.   NANOTECHNOLOGY

First-principles prediction of a novel hexagonal phosphorene allotrope

(2016) Mei Xu et al.   Physica Status Solidi-Rapid Research Letters

Semiconducting Group 15 Monolayers: A Broad Range of Band Gaps and High Carrier Mobilities

(2015) Shengli Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Tiling Phosphorene

(2014) Jie Guan et al.   ACS Nano

Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I–V Response

(2014) Liangzhi Kou et al.   Journal of Physical Chemistry Letters

Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study

(2013) Ali Ahmadi Peyghan et al.   SUPERLATTICES AND MICROSTRUCTURES

DFT Studies on the Interaction of an Open-Ended Single-Walled Aluminum Nitride Nanotube (AlNNT) with Gas Molecules

(2012) Wen-guang Liu et al.   Journal of Physical Chemistry C

Squeezing lone pairs: TheA17 toA7 pressure-induced phase transition in black phosphorus

(2012) Salah Eddine Boulfelfel et al.   PHYSICAL REVIEW B

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

Chemical functionalization of single-walled carbon nanotube field-effect transistors as switches and sensors

(2009) Song Liu et al.   COORDINATION CHEMISTRY REVIEWS