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Covalent adsorption of functional groups on [N]-carbophenes

Materials research express, 2022-02, Vol.9 (2), p.025602

2022

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Density functional tight-binding derived data of gas capture in functionalized carbophenes

Data in brief, 2024-08, Vol.55, p.110652, Article 110652

2024

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Properties of Fluorinated Graphene Films

Nano letters, 2010-08, Vol.10 (8), p.3001-3005

2010

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Adsorption of NH2 on Graphene in the Presence of Defects and Adsorbates

Journal of physical chemistry. C, 2013-02, Vol.117 (6), p.2793-2798

2013

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Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu (100)

The journal of physical chemistry. B, 2018-01, Vol.122 (2), p.888-896

2018

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Chemical Gradients on Graphene To Drive Droplet Motion

ACS nano, 2013-06, Vol.7 (6), p.4746-4755

2013

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Fullerenes generated from porous structures

Physical chemistry chemical physics : PCCP, 2014-12, Vol.16 (46), p.25515-25522

2014

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Engineering Graphene Mechanical Systems

Nano letters, 2012-08, Vol.12 (8), p.4212-4218

2012

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Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes

Computational materials science, 2019-06, Vol.164, p.31-38

2019

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ReaxFF molecular dynamics simulations of intermediate species in dicyanamide anion and nitric acid hypergolic combustion

Modelling and simulation in materials science and engineering, 2015-10, Vol.23 (7), p.74007-13

2015

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Structural transformations in chemically modified graphene

Solid state communications, 2012-11, Vol.152 (21), p.1990-1998

2012

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Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes

Computational materials science, 2023-04, Vol.222, p.112103, Article 112103

2023

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Covalent adsorption of functional groups on N-carbophenes

Materials research express, 2022-01

2022

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AtomSim: web-deployed atomistic dynamics simulator

Journal of applied crystallography, 2010-12, Vol.43 (6), p.1553-1559

2010

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Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study

Computational materials science, 2024-01, Vol.232, p.112665, Article 112665

2024

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Corrigendum to “Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study” [Comput. Mater. Sci. 232 (2023) 112665]

Computational materials science, 2024-04, Vol.239, p.112921, Article 112921

2024

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Porous graphene and graphenylene nanotubes: Electronic structure and strain effects

Computational materials science, 2017-12, Vol.140, p.344-355

2017

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Adsorption of NH 2 on Graphene in the Presence of Defects and Adsorbates

Journal of physical chemistry. C, 2013-02, Vol.117 (6), p.2793-2798

2013

Volltextzugriff (PDF)

Fullerenes generated from porous structuresElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp03529a

2014-11

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Ab initio tight-binding analysis of CdS nanocrystals

Physical review. B, Condensed matter and materials physics, 2008-05, Vol.77 (20), Article 205125

2008

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A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball

Computer physics communications, 2009-03, Vol.180 (3), p.418-426

2009

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Amorphous nature of small CdS nanoparticles: Molecular dynamics simulations

Physical review. B, Condensed matter and materials physics, 2009-03, Vol.79 (12), Article 125323

2009

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Iteration Methods for Approximating the Lowest Order Energy Eigenstate of a Given Symmetry for One- and Two-Dimensional Systems

Junkermeier, Chad E

2003

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Covalent adsorption of functional groups on [N]-carbophenes

Density functional tight-binding derived data of gas capture in functionalized carbophenes

Properties of Fluorinated Graphene Films

Adsorption of NH2 on Graphene in the Presence of Defects and Adsorbates

Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu (100)

Chemical Gradients on Graphene To Drive Droplet Motion

Fullerenes generated from porous structures

Engineering Graphene Mechanical Systems

Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes

ReaxFF molecular dynamics simulations of intermediate species in dicyanamide anion and nitric acid hypergolic combustion

Structural transformations in chemically modified graphene

Mechanical properties and deformation-driven band gap tuning on [N]-Carbophenes

Covalent adsorption of functional groups on N-carbophenes

AtomSim: web-deployed atomistic dynamics simulator

Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study

Corrigendum to “Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study” [Comput. Mater. Sci. 232 (2023) 112665]

Porous graphene and graphenylene nanotubes: Electronic structure and strain effects

Adsorption of NH 2 on Graphene in the Presence of Defects and Adsorbates

Fullerenes generated from porous structuresElectronic supplementary information (ESI) available. See DOI: 10.1039/c4cp03529a

Ab initio tight-binding analysis of CdS nanocrystals

A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball

Amorphous nature of small CdS nanoparticles: Molecular dynamics simulations

Iteration Methods for Approximating the Lowest Order Energy Eigenstate of a Given Symmetry for One- and Two-Dimensional Systems

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