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

Some critical issues for a reliable molecular dynamics simulation of nano-machining

(2014) D.D. Cui et al.   COMPUTATIONAL MATERIALS SCIENCE

Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials

(2013) Tao Liang et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS

Parametric Study of ReaxFF Simulation Parameters for Molecular Dynamics Modeling of Reactive Carbon Gases

(2012) Benjamin D. Jensen et al.   Journal of Chemical Theory and Computation

Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation

(2012) Yun Kyung Shin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential

(2012) Anant D. Kulkarni et al.   Journal of Physical Chemistry C

Extended graphynes: simple scaling laws for stiffness, strength and fracture

(2012) Steven W. Cranford et al.   Nanoscale

Chemomechanics control of tearing paths in graphene

(2012) Xu Huang et al.   PHYSICAL REVIEW B

Mechanical properties of graphyne

(2011) Steven W. Cranford et al.   CARBON

Ripping Graphene: Preferred Directions

(2011) Kwanpyo Kim et al.   NANO LETTERS

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Initial oxidation stages of hydrogen- and styrene-terminated Si(100) surfaces: A molecular dynamics study

(2011) Bhavin N. Jariwala et al.   SURFACE SCIENCE

Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics−Force Biased Monte Carlo Simulations

(2010) Erik C. Neyts et al.   ACS Nano

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

Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition

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

Structural evolution during the reduction of chemically derived graphene oxide

(2010) Akbar Bagri et al.   Nature Chemistry

ReaxFF-molecular dynamics simulations of non-oxidative and non-catalyzed thermal decomposition of methane at high temperatures

(2010) Norbert Lümmen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge-optimized many-body potential for the hafnium/hafnium oxide system

(2010) Tzu-Ray Shan et al.   PHYSICAL REVIEW B

Tearing Graphene Sheets From Adhesive Substrates Produces Tapered Nanoribbons

(2010) Dipanjan Sen et al.   Small

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

(2009) Luzheng Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Graphene to graphane: a theoretical study

(2009) M Z S Flores et al.   NANOTECHNOLOGY

Numerical distortion and effects of thermostat in molecular dynamics simulations of single-walled carbon nanotubes

(2008) Li Rui et al.   Chinese Physics B

Continuum interpretation of virial stress in molecular simulations

(2008) Arun K. Subramaniyan et al.   INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

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

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

(2008) C. Lee et al.   SCIENCE

Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations

(2008) Rui Zhu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density functional calculations of response of single-walled armchair carbon nanotubes to axial tension

(2007) Ali Ebrahimi et al.   COMPUTATIONAL MATERIALS SCIENCE