Sensing studies of acenaphthene and acenaphthylene molecules using penta-graphene 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

Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations

(2023) Abdulrahman Allangawi et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

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

(2023) M. S. Jyothi et al.   STRUCTURAL CHEMISTRY

Characteristics, properties, synthesis and advanced applications of 2D graphdiyne versus graphene

(2022) Ying Zhao et al.   Materials Chemistry Frontiers

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

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

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

Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy

(2022) Dario Campisi et al.   ACS Earth and Space Chemistry

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

(2022) V. Nagarajan et al.   CHEMICAL PHYSICS

A quest to high-capacity hydrogen storage in zirconium decorated pentagraphene: DFT perspectives

(2022) Afsal S. Shajahan et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

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

(2022) V. Nagarajan et al.   MOLECULAR SIMULATION

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

Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex

(2022) Naveen Kosar et al.   Journal of Inorganic and Organometallic Polymers and Materials

Mechanical properties of tetragraphene single-layer: A molecular dynamics study

(2022) Wjefferson H.S. Brandão et al.   MECHANICS OF MATERIALS

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

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

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

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

Adsorption of polycyclic aromatic hydrocarbons on FeOOH polymorphs: A theoretical study

(2021) Daniel Tunega et al.   SURFACE SCIENCE

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

(2021) Monika Srivastava et al.   APPLIED SURFACE SCIENCE

Atomistic computational modeling of temperature effects in fracture toughness and degradation of penta-graphene monolayer

(2021) W.H.S. Brandão et al.   CHEMICAL PHYSICS LETTERS

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

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

Theoretical insights into hydrogen sensing capabilities of black phosphorene modified through ZnO doping and decoration

(2020) Mohammad Ghashghaee et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

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

Buckling strain effects on electronic and optical aspects of penta-graphene nanostructure

(2019) Hamidreza Alborznia et al.   SUPERLATTICES AND MICROSTRUCTURES

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

(2019) Hao Cui et al.   APPLIED SURFACE SCIENCE

Structural, electronic and mechanical properties of all-sp2 carbon allotropes with density lower than graphene

(2019) Tommaso Morresi et al.   CARBON

Tetrahexcarbon: A two-dimensional allotrope of carbon

(2018) Babu Ram et al.   CARBON

Nitrogen-doped penta-graphene as a superior catalytic activity for CO oxidation

(2018) Ranganathan Krishnan et al.   CARBON

Potential of metal–fullerene hybrids as strong nanocarriers for cytosine and guanine nucleobases: A detailed DFT study

(2018) Ali Shokuhi Rad et al.   CURRENT APPLIED PHYSICS

Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study

(2018) Bing Li et al.   Materials

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

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

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

(2018) Hao Cui et al.   APPLIED SURFACE SCIENCE

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

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

Tuning the band gap and optical spectra of monolayer penta-graphene under in-plane biaxial strains

(2017) Masoud Shahrokhi   OPTIK

O 3 and SO 2 sensing concept on extended surface of B 12 N 12 nanocages modified by Nickel decoration: A comprehensive DFT study

(2017) Ali Shokuhi Rad et al.   SOLID STATE SCIENCES

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

Human exposure to environmental pollutants after a tire landfill fire in Spain: Health risks

(2016) Martí Nadal et al.   ENVIRONMENT INTERNATIONAL

Computing the band structure and energy gap of penta-graphene by using DFT and G0W0 approximations

(2016) H. Einollahzadeh et al.   SOLID STATE COMMUNICATIONS

Penta-graphene: A new carbon allotrope

(2015) Shunhong Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Adsorption of H2S at Stone–Wales defects of graphene-like BC3: a computational study

(2014) Ali Ahmadi Peyghan et al.   MOLECULAR PHYSICS

Formaldehyde adsorption on the interior and exterior surfaces of CN nanotubes

(2012) Javad Beheshtian et al.   STRUCTURAL CHEMISTRY

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

Study of polycyclic aromatic hydrocarbons adsorbed on graphene using density functional theory with empirical dispersion correction

(2010) Olga V. Ershova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS