A comprehensive assessment of empirical potentials for carbon materials

The complementary graphene growth and etching revealed by large-scale kinetic Monte Carlo simulation

(2021) Xiao Kong et al.   npj Computational Materials

Elastic straining of free-standing monolayer graphene

(2020) Ke Cao et al.   Nature Communications

An accurate and transferable machine learning potential for carbon

(2020) Patrick Rowe et al.   JOURNAL OF CHEMICAL PHYSICS

Uncertainty quantification in molecular simulations with dropout neural network potentials

(2020) Mingjian Wen et al.   npj Computational Materials

The epitaxy of 2D materials growth

(2020) Jichen Dong et al.   Nature Communications

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

(2019) Oliver T. Unke et al.   Journal of Chemical Theory and Computation

Contact-Induced Phase Separation of Alloy Catalyst to Promote Carbon Nanotube Growth

(2019) Lu Qiu et al.   PHYSICAL REVIEW LETTERS

Atomistic modelling of crack-inclusion interaction in graphene

(2018) M.A.N. Dewapriya et al.   ENGINEERING FRACTURE MECHANICS

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

(2018) Aditya Kamath et al.   JOURNAL OF CHEMICAL PHYSICS

Large local lattice expansion in graphene adlayers grown on copper

(2018) Chaoyu Chen et al.   NATURE MATERIALS

Nanomechanics of graphene

(2018) Yujie Wei et al.   National Science Review

Elastic constants of graphene: Comparison of empirical potentials and DFT calculations

(2018) Irina V. Lebedeva et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Graphitization of amorphous carbons: A comparative study of interatomic potentials

(2016) Carla de Tomas et al.   CARBON

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Fracture of graphene: a review

(2015) Teng Zhang et al.   INTERNATIONAL JOURNAL OF FRACTURE

AIREBO-M: A reactive model for hydrocarbons at extreme pressures

(2015) Thomas C. O’Connor et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

(2015) Sriram Goverapet Srinivasan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fast growth of inch-sized single-crystalline graphene from a controlled single nucleus on Cu–Ni alloys

(2015) Tianru Wu et al.   NATURE MATERIALS

Graphene Young’s modulus: Molecular mechanics and DFT treatments

(2015) F. Memarian et al.   SUPERLATTICES AND MICROSTRUCTURES

The effect of Stone–Thrower–Wales defects on mechanical properties of graphene sheets – A molecular dynamics study

(2014) Linchun He et al.   CARBON

Communication: Origin of the difference between carbon nanotube armchair and zigzag ends

(2014) Yunguo Li et al.   JOURNAL OF CHEMICAL PHYSICS

Cohesion energetics of carbon allotropes: Quantum Monte Carlo study

(2014) Hyeondeok Shin et al.   JOURNAL OF CHEMICAL PHYSICS

Edge-Catalyst Wetting and Orientation Control of Graphene Growth by Chemical Vapor Deposition Growth

(2014) Qinghong Yuan et al.   Journal of Physical Chemistry Letters

Phonon thermal transport in strained and unstrained graphene from first principles

(2014) L. Lindsay et al.   PHYSICAL REVIEW B

Growth Intermediates for CVD Graphene on Cu(111): Carbon Clusters and Defective Graphene

(2013) Tianchao Niu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pseudo Hall–Petch Strength Reduction in Polycrystalline Graphene

(2013) Zhigong Song et al.   NANO LETTERS

Mechanical properties of highly defective graphene: from brittle rupture to ductile fracture

(2013) Lanqing Xu et al.   NANOTECHNOLOGY

Edge Structural Stability and Kinetics of Graphene Chemical Vapor Deposition Growth

(2012) Haibo Shu et al.   ACS Nano

Carbon tri-interstitial defect: A model for the DIIcenter

(2012) Chao Jiang et al.   PHYSICAL REVIEW B

Efficient Defect Healing in Catalytic Carbon Nanotube Growth

(2012) Qinghong Yuan et al.   PHYSICAL REVIEW LETTERS

On the stability of single-walled carbon nanotubes and their binding strengths

(2012) Jakub D. Baran et al.   THEORETICAL CHEMISTRY ACCOUNTS

Mechanical and thermal transport properties of graphene with defects

(2011) Feng Hao et al.   APPLIED PHYSICS LETTERS

Thermal transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations

(2011) Akbar Bagri et al.   NANO LETTERS

Nickel-Assisted Healing of Defective Graphene

(2010) Sondes Karoui et al.   ACS Nano

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

Elastic and plastic deformation of graphene, silicene, and boron nitride honeycomb nanoribbons under uniaxial tension: A first-principles density-functional theory study

(2010) M. Topsakal et al.   PHYSICAL REVIEW B

Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene

(2010) L. Lindsay et al.   PHYSICAL REVIEW B

Missing Atom as a Source of Carbon Magnetism

(2010) M. M. Ugeda et al.   PHYSICAL REVIEW LETTERS

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation

(2009) Alister J. Page et al.   Journal of Physical Chemistry C

Prediction of Young’s modulus of graphene sheets and carbon nanotubes using nanoscale continuum mechanics approach

(2009) Mahmood M. Shokrieh et al.   MATERIALS & DESIGN

Young’s modulus of graphene: A molecular dynamics study

(2009) Jin-Wu Jiang et al.   PHYSICAL REVIEW B

Graphene at the Edge: Stability and Dynamics

(2009) C. O. Girit et al.   SCIENCE

Free-standing graphene at atomic resolution

(2008) Mhairi H. Gass et al.   Nature Nanotechnology

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

(2008) C. Lee et al.   SCIENCE