Sensing studies of acenaphthene and acenaphthylene molecules using penta-graphene sheets – a DFT outlook
出版年份 2023 全文链接
标题
Sensing studies of acenaphthene and acenaphthylene molecules using penta-graphene sheets – a DFT outlook
作者
关键词
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出版物
Computational and Theoretical Chemistry
Volume -, Issue -, Pages 114391
出版商
Elsevier BV
发表日期
2023-11-07
DOI
10.1016/j.comptc.2023.114391
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- 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
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- (2020) Hao Cui et al. APPLIED SURFACE SCIENCE
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- (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
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- (2019) Hamidreza Alborznia et al. SUPERLATTICES AND MICROSTRUCTURES
- First-principles insight into Ni-doped InN monolayer as a noxious gases scavenger
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- Tetrahexcarbon: A two-dimensional allotrope of carbon
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- (2018) Ranganathan Krishnan et al. CARBON
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- (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
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- (2016) H. Einollahzadeh et al. SOLID STATE COMMUNICATIONS
- Penta-graphene: A new carbon allotrope
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- 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
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