Nucleobases adsorption studies on chair graphane nanosheets – A DFT outlook

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

Carbonyl sulfide and dimethyl sulfide adsorption studies on novel square-octagon antimonene sheets – A first-principles study

(2022) V. Nagarajan et al.   CHEMICAL PHYSICS

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

First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2

(2022) Pan Dong et al.   Metals

Preparation, synthesis, properties and characterization of graphene-based 2D nano-materials for biosensors and bioelectronics

(2022) C. Deepa et al.   Journal of Materials Research and Technology-JMR&T

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

(2022) V. Nagarajan et al.   CHEMICAL PHYSICS

Helicene adsorption on graphene, hexagonal boron nitride, graphane, and fluorographane

(2022) Pablo A. Denis   CHEMICAL PHYSICS LETTERS

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

Surface activity, micellization, and application of nano-surfactants—amphiphilic carbon dots

(2022) Yin Yang et al.   CARBON

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

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

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

A DFT study on the adsorption of nucleobases with Au20

(2021) Shengqiang Zhou et al.   JOURNAL OF MOLECULAR MODELING

Understanding structural and molecular properties of complexes of nucleobases and Au13 golden nanocluster by DFT calculations and DFT-MD simulation

(2021) Ghazaleh Hashemkhani Shahnazari et al.   Scientific Reports

A DFT study on the adsorption of DNA nucleobases on the C3N nanotubes as a sequencer

(2021) Jie Zhao et al.   JOURNAL OF MOLECULAR MODELING

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

(2021) Minglei Sun et al.   Advanced Energy Materials

Chlorobenzene and 1, 4-dichlorobenzene adsorption studies on θ-Arsenene nanosheet – a first-principles analysis

(2021) V. Nagarajan et al.   MOLECULAR PHYSICS

Indium nitride nanotube interaction with different DNA nucleobases: Quantum chemical analysis

(2021) Yan Cao et al.   SOLID STATE COMMUNICATIONS

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

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

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

Synthesis, properties and potential applications of hydrogenated graphene

(2020) Yuhuan Fei et al.   CHEMICAL ENGINEERING JOURNAL

Density functional theory study on the adsorption of CO on X= (Mn and Tc)-doped graphene sheets in the presence and absence of static electric fields

(2020) Mahdi Rezaei-Sameti et al.   MOLECULAR PHYSICS

Adsorption behavior of guanine, adenine, thymine, and cytosine nucleobases of DNA on zinc oxide-graphene nanosensor: A DFT study

(2020) Ebrahim Mohammadi-Manesh et al.   SYNTHETIC METALS

Application of graphene-based materials for removal of tetracyclines using adsorption and photocatalytic-degradation: A review

(2020) Mengist Minale et al.   JOURNAL OF ENVIRONMENTAL MANAGEMENT

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

(2020) Zongyu Huang et al.   Nano Today

Detection of nucleobases on borophene nanosheet: A DFT investigation

(2020) Shirin Sabokdast et al.   BIOELECTROCHEMISTRY

A comparative study on the application of single-layer MoS2 and WS2 for probing methylated and mutated nucleobases: a vdW-DFT study†

(2019) Seyed-Mohammad Tabatabaei et al.   APPLIED SURFACE SCIENCE

Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine)

(2019) Hasnain Sajid et al.   Computational and Theoretical Chemistry

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

Electronic structure tuning of stanene monolayers from DFT calculations: Effects of substitutional elemental doping

(2018) Amirali Abbasi 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

An Innovative Method for the Removal of Toxic SOx Molecules from Environment by TiO2/Stanene Nanocomposites: A First-Principles Study

(2018) Amirali Abbasi et al.   Journal of Inorganic and Organometallic Polymers and Materials

The adsorption of sulfur trioxide and ozone molecules on stanene nanosheets investigated by DFT: Applications to gas sensor devices

(2018) Amirali Abbasi et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

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

Density functional theory investigation of the interactions between the buckled stanene nanosheet and XO 2 gases (X = N, S, C)

(2018) Amirali Abbasi et al.   Computational and Theoretical Chemistry

Structural and electronic properties of group-IV tin nanotubes and their effects on the adsorption of SO2 molecules: Insights from DFT computations

(2018) Amirali Abbasi et al.   JOURNAL OF APPLIED PHYSICS

Adsorption of phenol, hydrazine and thiophene on stanene monolayers: A computational investigation

(2018) Amirali Abbasi   SYNTHETIC METALS

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

(2018) Hao Cui et al.   APPLIED SURFACE SCIENCE

Hydrogen adsorption on graphane: An estimate using ab-initio interaction

(2017) M. Dicko et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

Sensing properties of BN nanotube toward carcinogenic 4-chloroaniline: A computational study

(2016) Majid Eslami et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Coordination of nickel atoms with Al12X12 (X = N, P) nanocages enhances H2 adsorption: A surface study by DFT

(2016) Ali Shokuhi Rad et al.   VACUUM

Sensing behavior of BN nanosheet toward nitrous oxide: A DFT study

(2015) Marjaneh Samadizadeh et al.   CHINESE CHEMICAL LETTERS

Anisotropic optical properties of graphene/graphane superlattices

(2015) Mengting Jin et al.   SOLID STATE SCIENCES

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

(2015) Ali Shokuhi Rad et al.   SYNTHETIC METALS

Graphene’s cousin: the present and future of graphane

(2014) Chao Zhou et al.   Nanoscale Research Letters

Hydrogen adsorption on graphene foam synthesized by combustion of sodium ethoxide

(2013) Stephen Matthew Lyth et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Quantum mechanical treatment of binding energy between DNA nucleobases and carbon nanotube: A DFT analysis

(2013) Morteza Chehel Amirani et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Mechanism of aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes: A systematic comparison DFT study

(2012) Hanlu Wang et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Interaction of Nucleobases with Wrinkled Graphene Surface: Dispersion Corrected DFT and AFM Studies

(2012) Swati Panigrahi et al.   Journal of Physical Chemistry C

Graphane with defect or transition-metal impurity

(2010) Chih-Kai Yang   CARBON

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