Benzyl chloride and benzyl bromide adsorption studies on tetragonal silicane sheets—a DFT outlook

Nucleobases adsorption studies on chair graphane nanosheets – A DFT outlook

(2023) V. Nagarajan et al.   INORGANIC CHEMISTRY COMMUNICATIONS

Interaction studies of propylene and butadiene on tricycle graphane nanosheet – A DFT outlook

(2023) V. Nagarajan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Novel cubic silicane nanosheet as an adsorbing medium for dimethylbutane and methylhexane molecules – a first-principles study

(2023) M. S. Jyothi et al.   MOLECULAR PHYSICS

Recent progress on the synthesis, properties and applications of antimonene - A mini-review

(2023) R. Bhuvaneswari et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

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

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

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

Graphene-based porous nanohybrid architectures for adsorptive and photocatalytic abatement of volatile organic compounds

(2022) Muhammad Bilal et al.   ENVIRONMENTAL POLLUTION

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

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

Acetaminophen and mepirizole molecular adsorption studies on novel ζ – phosphorene nanotube based on first-principles investigation

(2022) V. Nagarajan et al.   MOLECULAR SIMULATION

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

Aniline and chlorobenzene interaction studies on θ-arsenene nanosheet - a first-principles study

(2022) M.S. Jyothi et al.   INORGANIC CHEMISTRY COMMUNICATIONS

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

(2022) M.S. Jyothi et al.   Computational and Theoretical Chemistry

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

(2022) V. Nagarajan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

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

(2021) Minglei Sun et al.   Advanced Energy Materials

Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study

(2021) Hasnain Sajid et al.   JOURNAL OF MOLECULAR MODELING

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

(2021) Minglei Sun et al.   CHEMISTRY OF MATERIALS

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

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

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

Synthesis of new silicene structure and its energy band properties

(2020) Wei-Qi Huang et al.   Chinese Physics B

Suitability of graphene monolayer as sensor for carcinogenic heavy metals in water: A DFT investigation

(2020) Monika Srivastava et al.   APPLIED SURFACE SCIENCE

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

Effect of homonuclear boron bonds in the adsorption of DNA nucleobases on boron nitride nanosheets

(2020) Alma Delia Ocotitla Muñoz et al.   JOURNAL OF MOLECULAR LIQUIDS

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

(2020) Zongyu Huang et al.   Nano Today

Theoretical prediction of tunable electronic and magnetic properties of monolayer antimonene by vacancy and strain

(2019) Xing Fan et al.   APPLIED SURFACE SCIENCE

Electron transport in CO2 adsorbed ZnO nanowire: DFT study

(2019) Monika Srivastava et al.   CHEMICAL PHYSICS LETTERS

QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

(2019) Søren Smidstrup et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Adsorption of 3 d transition-metal atom on InSe monolayer: A first-principles study

(2018) Weiwei Ju et al.   COMPUTATIONAL MATERIALS SCIENCE

Vanadium Diboride (VB2) Synthesized at High Pressure: Elastic, Mechanical, Electronic, and Magnetic Properties and Thermal Stability

(2018) Pei Wang et al.   INORGANIC CHEMISTRY

Studying the properties of a predicted tetragonal silicon by first principles

(2018) Han-Yu Xue et al.   Materials Research Express

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

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

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

Ethyl benzene detection by BN nanotube: DFT studies

(2017) Maziar Noei et al.   Journal of Saudi Chemical Society

Emerging Trends in Phosphorene Fabrication towards Next Generation Devices

(2017) Sathish Chander Dhanabalan et al.   Advanced Science

Formaldehyde molecule adsorption on the doped monolayer MoS 2 : A first-principles study

(2016) Dongwei Ma et al.   APPLIED SURFACE SCIENCE

N-doped graphene as a nanostructure adsorbent for carbon monoxide: DFT calculations

(2016) Ali Shokuhi Rad et al.   MOLECULAR PHYSICS

Alternative Route to Silicene Synthesis via Surface Reconstruction on h-MoSi2 Crystallites

(2016) Cameron Volders et al.   NANO LETTERS

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

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

A first-principles study of light non-metallic atom substituted blue phosphorene

(2015) Minglei Sun et al.   APPLIED SURFACE SCIENCE

NO adsorption studies on silicene nanosheet: DFT investigation

(2015) R. Chandiramouli et al.   APPLIED SURFACE SCIENCE

CO catalytic oxidation on Al-doped graphene-like ZnO monolayer sheets: a first-principles study

(2015) Dongwei Ma et al.   Journal of Materials Chemistry C

Tuning the Band Gap in Silicene by Oxidation

(2014) Yi Du et al.   ACS Nano

Synthesis and electrical conductivity of multilayer silicene

(2014) P. Vogt et al.   APPLIED PHYSICS LETTERS

Decontamination of Adsorbed Chemical Warfare Agents on Activated Carbon Using Hydrogen Peroxide Solutions

(2014) Ruth Osovsky et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Sensing behavior of Al and Si doped BC3 graphenes to formaldehyde

(2013) Javad Beheshtian et al.   SENSORS AND ACTUATORS B-CHEMICAL

Evidence for Dirac Fermions in a Honeycomb Lattice Based on Silicon

(2012) Lan Chen et al.   PHYSICAL REVIEW LETTERS

Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon

(2012) Patrick Vogt et al.   PHYSICAL REVIEW LETTERS

Facile synthesis of N-(arylsulfonyl)-4-ethoxy-5-oxo-2,5-dihydro-1H-pyrolle-2,3-dicarboxylates by one-pot three-component reaction

(2011) Hossein Anaraki-Ardakani et al.   CHINESE CHEMICAL LETTERS

Graphene-like silicon nanoribbons on Ag(110): A possible formation of silicene

(2010) Bernard Aufray et al.   APPLIED PHYSICS 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