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

Chemisorption of atrazine and diuron molecules on γ-arsenene nanosheet - a first-principles study

(2022) M.S. Jyothi et al.   CHEMICAL PHYSICS LETTERS

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

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

SF6 and SOF2 interaction studies on novel Tricycle Red Phosphorene sheets based on first-principles studies

(2022) V. Nagarajan et al.   CHEMICAL PHYSICS LETTERS

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

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

Performance prediction of 2D vertically stacked MoS2-WS2 heterostructures base on first-principles theory and Pearson correlation coefficient

(2022) Mingcong Tang et al.   APPLIED SURFACE SCIENCE

M-cymene and m-xylene adsorption studies on hex-star arsenene nanosheets – a DFT investigation

(2022) M. S. Jyothi et al.   MOLECULAR PHYSICS

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

(2022) V. Nagarajan et al.   MOLECULAR SIMULATION

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

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

Novel orthorhombic silicane nanosheet as a sensing material for acrolein and propanol—a first-principles investigation

(2022) V Nagarajan et al.   SEMICONDUCTOR SCIENCE AND TECHNOLOGY

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

Ammonia gas sensing properties and density functional theory investigation of coral-like Au-SnSe2 Schottky junction

(2021) Qiannan Pan et al.   SENSORS AND ACTUATORS B-CHEMICAL

Room-Temperature Benzene Sensing with Au-Doped ZnO Nanorods/Exfoliated WSe2 Nanosheets and Density Functional Theory Simulations

(2021) Dongzhi Zhang et al.   ACS Applied Materials & Interfaces

Cu decorated functionalized graphene for Arsenic sensing in water: A first principles analysis

(2021) Monika Srivastava et al.   APPLIED SURFACE SCIENCE

Potential applications of porous organic polymers as adsorbent for the adsorption of volatile organic compounds

(2021) Shuangchun Lu et al.   Journal of Environmental Sciences-China

First principles investigation of the structural, electronic, and optical properties of new c-Si12 silicon allotrope with a cubic structure

(2021) Z. Mohammad Hosseini Naveh et al.   SOLID STATE COMMUNICATIONS

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

Emerging two-dimensional silicene nanosheets for biomedical applications

(2021) Y. You et al.   Materials Today Nano

Adsorption and sensing behaviors of SF6 decomposed species on Ni-doped C3N monolayer: A first-principles study

(2020) Hao Cui et al.   APPLIED SURFACE SCIENCE

Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol

(2020) Tabish Jadoon et al.   JOURNAL OF MOLECULAR LIQUIDS

Influence of F and H adsorption on the elasto-plastic properties of silicene: A DFT investigation

(2020) M. Goli et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

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

(2020) Chenjiao Ge 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

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

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

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

Flexible self-powered high-performance ammonia sensor based on Au-decorated MoSe2 nanoflowers driven by single layer MoS2-flake piezoelectric nanogenerator

(2019) Dongzhi Zhang et al.   Nano Energy

KOH-activated hydrochar with engineered porosity as sustainable adsorbent for volatile organic compounds

(2019) Xinning Yu et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

Potential applications of graphene-based nanomaterials as adsorbent for removal of volatile organic compounds

(2019) Vanish Kumar et al.   ENVIRONMENT INTERNATIONAL

Crystal structures of CsSi 6 at high pressures

(2018) Wenjing Li et al.   COMPUTATIONAL MATERIALS SCIENCE

Novel method to detect the lung cancer biomarker volatiles using hydrogen vacant silicane nanosheets: A DFT investigation

(2018) V. Nagarajan et al.   Computational and Theoretical Chemistry

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

(2018) Hao Cui et al.   APPLIED SURFACE SCIENCE

Study of Alcohol and Aldehydes Interaction on the Surface of Silicane Nanosheet: Application of Density Functional Theory

(2017) V. Nagarajan et al.   Journal of Inorganic and Organometallic Polymers and Materials

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

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

DFT study of boron trichloride adsorption on the surface of Al12N12 nanocluster

(2017) Ali Shokuhi Rad et al.   MOLECULAR PHYSICS

Room-temperature SO2 gas-sensing properties based on a metal-doped MoS2 nanoflower: an experimental and density functional theory investigation

(2017) Dongzhi Zhang et al.   Journal of Materials Chemistry A

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

(2016) Dongwei Ma et al.   APPLIED SURFACE SCIENCE

Beyond Graphene: Stable Elemental Monolayers of Silicene and Germanene

(2014) Nathanael J. Roome et al.   ACS Applied Materials & Interfaces

Effects of silver adatoms on the electronic structure of silicene

(2014) F. Ersan et al.   APPLIED SURFACE SCIENCE

First-principles calculation of intrinsic carrier mobility of silicene

(2013) Zhi-Gang Shao et al.   JOURNAL OF APPLIED PHYSICS

Silicene on hydrogen-passivated Si(111) and Ge(111) substrates

(2013) Sebastian Kokott et al.   Physica Status Solidi-Rapid Research Letters

Edge states in silicene nanodisks

(2013) Ko Kikutake et al.   PHYSICAL REVIEW B

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

(2013) Javad Beheshtian et al.   STRUCTURAL CHEMISTRY

Group IV Graphene- and Graphane-Like Nanosheets

(2011) Joelson C. Garcia et al.   Journal of Physical Chemistry C

Tunable Bandgap in Silicene and Germanene

(2011) Zeyuan Ni 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

Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium

(2009) S. Cahangirov et al.   PHYSICAL REVIEW LETTERS

Measurement of Monobranched Alkane Mobility in the Silicalite Framework in the Presence of Dibranched and Linear Molecules

(2008) A.-C. Dubreuil et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH