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

Hp-C17: A novel carbon allotrope with an all-sp3 network

(2020) Haishan Su et al.   PHYSICS LETTERS A

Computational study of elastic, structural stability and dynamics properties of penta-graphene membrane

(2020) J.M. De Sousa et al.   CHEMICAL PHYSICS

Effects of temperature, strain rate and molecule length on the deformation of graphene/polyethylene composites: A molecular dynamics simulation

(2019) Jiyong Li et al.   CHEMICAL PHYSICS LETTERS

Popgraphene: a new 2D planar carbon allotrope composed of 5–8–5 carbon rings for high-performance lithium-ion battery anodes from bottom-up programming

(2018) Shuaiwei Wang et al.   Journal of Materials Chemistry A

D-carbon: Ab initio study of a novel carbon allotrope

(2018) Dong Fan et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanical Properties of Penta-Graphene Nanotubes

(2017) Mingwei Chen et al.   Journal of Physical Chemistry C

ψ-Graphene: A New Metallic Allotrope of Planar Carbon with Potential Applications as Anode Materials for Lithium-Ion Batteries

(2017) Xiaoyin Li et al.   Journal of Physical Chemistry Letters

Electronic structure and magnetic properties of penta-graphene nanoribbons

(2017) P. F. Yuan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chiral penta-graphene nanotubes: Structure, bonding and electronic properties

(2017) J.J. Quijano-Briones et al.   Computational and Theoretical Chemistry

Amorphized graphene: A stiff material with low thermal conductivity

(2016) Bohayra Mortazavi et al.   CARBON

Torsional “superplasticity” of graphyne nanotubes

(2016) J.M. de Sousa et al.   CARBON

When is 6 less than 5? Penta- to hexa-graphene transition

(2016) S.W. Cranford   CARBON

Hydrogenation of Penta-Graphene Leads to Unexpected Large Improvement in Thermal Conductivity

(2016) Xufei Wu et al.   NANO LETTERS

Mechanical properties of monolayer penta-graphene and phagraphene: a first-principles study

(2016) Hao Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tuning the electronic and mechanical properties of penta-graphene via hydrogenation and fluorination

(2016) Xiaoyin Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube

(2015) Benjamin D. Jensen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Penta-graphene: A new carbon allotrope

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

Site-dependent hydrogenation on graphdiyne

(2014) P.A.S. Autreto et al.   CARBON

Water Stability and Adsorption in Metal–Organic Frameworks

(2014) Nicholas C. Burtch et al.   CHEMICAL REVIEWS

Improvement of electrochemical performance of LiNi0.8Co0.1Mn0.1O2 cathode material by graphene nanosheets modification

(2014) S.Savut Jan et al.   ELECTROCHIMICA ACTA

Effects of temperature and strain rate on the mechanical properties of silicene

(2014) Qing-Xiang Pei et al.   JOURNAL OF APPLIED PHYSICS

Mechanical properties and fracture dynamics of silicene membranes

(2014) T. Botari et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Oxygen Bridges between NiO Nanosheets and Graphene for Improvement of Lithium Storage

(2012) Guangmin Zhou et al.   ACS Nano

Recent advances in graphene family materials toxicity investigations

(2012) Agnieszka Maria Jastrzębska et al.   JOURNAL OF NANOPARTICLE RESEARCH

On the unzipping of multiwalled carbon nanotubes

(2012) R P B dos Santos et al.   NANOTECHNOLOGY

Graphene plasmonics

(2012) A. N. Grigorenko et al.   Nature Photonics

Graphene-based composites

(2011) Xiao Huang et al.   CHEMICAL SOCIETY REVIEWS

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

T-Carbon: A Novel Carbon Allotrope

(2011) Xian-Lei Sheng et al.   PHYSICAL REVIEW LETTERS

Bioinspired nanoporous silicon provides great toughness at great deformability

(2010) Andre P. Garcia et al.   COMPUTATIONAL MATERIALS SCIENCE

Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel

(2010) Jonathan E. Mueller et al.   Journal of Physical Chemistry C

From Nosé–Hoover chain to Nosé–Hoover network: design of non-Hamiltonian equations of motion for molecular-dynamics with multiple thermostats

(2010) Tetsuya Morishita   MOLECULAR PHYSICS

Structural evolution during the reduction of chemically derived graphene oxide

(2010) Akbar Bagri et al.   Nature Chemistry

Graphene transistors

(2010) Frank Schwierz   Nature Nanotechnology

Electron properties of fluorinated single-layer graphene transistors

(2010) F. Withers et al.   PHYSICAL REVIEW B

Development of a ReaxFF description for gold

(2008) T. T. Järvi et al.   EUROPEAN PHYSICAL JOURNAL B

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Processable aqueous dispersions of graphene nanosheets

(2008) Dan Li et al.   Nature Nanotechnology

A reactive force field (ReaxFF) for zinc oxide

(2008) David Raymand et al.   SURFACE SCIENCE