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

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

CO2 and CH2 Adsorption on Copper-Decorated Graphene: Predictions from First Principle Calculations

(2022) Oleg Lisovski et al.   Crystals

Density Functional Theory Study of B, N, and Si Doped Penta-Graphene as the Potential Gas Sensors for NH3 Detection

(2022) Guangjun Chen et al.   Membranes

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

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

Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations

(2022) Sabir Ali Siddique 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

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

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

δ-antimonene nanosheet as a sensing element for ethyl acetate and butyl acetate – a first-principles study

(2022) V. Nagarajan et al.   MOLECULAR PHYSICS

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

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

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

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

High drug carrying efficiency of boron-doped Triazine based covalent organic framework toward anti-cancer tegafur; a theoretical perspective

(2022) Abdulrahman Allangawi et al.   Computational and Theoretical Chemistry

Catalytic active centers beyond transition metals: atomically dispersed alkaline-earth metals for the electroreduction of nitrate to ammonia

(2022) Donghai Wu et al.   Journal of Materials Chemistry A

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

(2021) Minglei Sun et al.   Advanced Energy 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

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

(2021) Aref Aasi et al.   APPLIED SURFACE SCIENCE

Effect of Electrolyte on the Proton Transport through Graphane in the Electrochemical Cell: A First-Principles Study

(2020) Wenbo Fu et al.   Journal of Physical Chemistry Letters

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

Electron transport in CO2 adsorbed ZnO nanowire: DFT study

(2019) Monika Srivastava et al.   CHEMICAL PHYSICS LETTERS

Point Defects in Blue Phosphorene

(2019) Minglei Sun et al.   CHEMISTRY OF MATERIALS

First-Principles Study on Transition-Metal Dichalcogenide/BSe van der Waals Heterostructures: A Promising Water-Splitting Photocatalyst

(2019) Yi Luo et al.   Journal of Physical Chemistry C

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

(2019) Hao Cui 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

Fe-doped graphene nanosheet as an adsorption platform of harmful gas molecules (CO, CO 2 , SO 2 and H 2 S), and the co-adsorption in O 2 environments

(2018) Diego Cortés-Arriagada et al.   APPLIED SURFACE SCIENCE

Alcohol molecules adsorption on graphane nanosheets – A first-principles investigation

(2018) V. Nagarajan et al.   APPLIED SURFACE SCIENCE

A novel approach for detection of NO 2 and SO 2 gas molecules using graphane nanosheet and nanotubes - A density functional application

(2018) V. Nagarajan et al.   DIAMOND AND RELATED MATERIALS

Adsorption of Small Molecules on Niobium Doped Graphene: A Study Based on Density Functional Theory

(2018) Jitendra Kumar et al.   IEEE ELECTRON DEVICE LETTERS

DFT study on the adsorption sensitivity of graphane doped with Cr and Mn toward H 2 CO molecule

(2018) Qingxiao Zhou et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

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

Surface study of gallium- and aluminum- doped graphenes upon adsorption of cytosine: DFT calculations

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

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

(2016) Dongwei Ma 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

Nanosized graphane (C1H1.14)n by hydrogenation of carbon nanofibers by Birch reduction method

(2016) Daniel Bouša et al.   RSC Advances

Density functional study of Al-doped graphene nanostructure towards adsorption of CO, CO2 and H2O

(2015) Ali Shokuhi Rad et al.   SYNTHETIC METALS

Environment: Breathing trouble

(2014) Traci Watson   NATURE

DFT study of NH3 adsorption on pristine, Ni- and Si-doped graphynes

(2014) Ali Ahmadi Peyghan et al.   PHYSICS LETTERS A

Graphene’s cousin: the present and future of graphane

(2014) Chao Zhou et al.   Nanoscale Research Letters

Graphane and hydrogenated graphene

(2013) Martin Pumera et al.   CHEMICAL SOCIETY REVIEWS

The alkali and alkaline earth metal doped ZnO nanotubes: DFT studies

(2013) Ali Ahmadi Peyghan et al.   PHYSICA B-CONDENSED MATTER

Structure, stability and electronic properties of tricycle type graphane

(2012) Chaoyu He et al.   Physica Status Solidi-Rapid Research Letters

In-Use Measurement of Activity, Energy Use, and Emissions of a Plug-in Hybrid Electric Vehicle

(2011) Brandon M. Graver et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Density Functional Theory Study on Propane and Propene Adsorption on Pt(111) and PtSn Alloy Surfaces

(2011) L. Nykänen et al.   Journal of Physical Chemistry C

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

First-principles investigation of graphene fluoride and graphane

(2010) O. Leenaerts et al.   PHYSICAL REVIEW B

Chair and Twist-Boat Membranes in Hydrogenated Graphene

(2009) Duminda K. Samarakoon et al.   ACS Nano