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Large-Scale DFT Simulation of Li-atom Insertion and Extraction in Quinons@SWCNT Rechargeable Battery Cathodes
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- Journal:
- MRS Advances / Volume 3 / Issue 22 / 2018
- Published online by Cambridge University Press:
- 12 February 2018, pp. 1229-1234
- Print publication:
- 2018
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Smart MD-Sampling Method for Interfacial Free Energy between Polymer-Grafted Substrate and Liquid
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- Journal:
- MRS Advances / Volume 3 / Issue 10 / 2018
- Published online by Cambridge University Press:
- 05 February 2018, pp. 519-524
- Print publication:
- 2018
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Moisture effects of crack initiation in nanocrystalline silicon: a hybrid density-functional/molecular-dynamics study
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- Journal:
- MRS Online Proceedings Library Archive / Volume 737 / 2002
- Published online by Cambridge University Press:
- 11 February 2011, F8.23
- Print publication:
- 2002
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Mechanisms of Stress Corrosion Cracking in Si: A Hybrid Quantum-Mechanical/Molecular-Dynamics Simulation
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- Journal:
- MRS Online Proceedings Library Archive / Volume 750 / 2002
- Published online by Cambridge University Press:
- 11 February 2011, Y8.40
- Print publication:
- 2002
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Initial Stages of Sintering of TiO2 Nanoparticles: Variable-Charge Molecular Dynamics Simulations
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- Journal:
- MRS Online Proceedings Library Archive / Volume 634 / 2000
- Published online by Cambridge University Press:
- 14 March 2011, B7.6.1
- Print publication:
- 2000
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Hybrid Electronic-density-functional/molecular-dynamics Simulation on Parallel Computers: Oxidation of Si Surface
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- Journal:
- MRS Online Proceedings Library Archive / Volume 653 / 2000
- Published online by Cambridge University Press:
- 21 March 2011, Z6.5.1
- Print publication:
- 2000
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Intercluster Interaction of TiO2 Nanoclusters Using Variable-Charge Interatomic Potentials
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- Journal:
- MRS Online Proceedings Library Archive / Volume 581 / 1999
- Published online by Cambridge University Press:
- 21 February 2011, 667
- Print publication:
- 1999
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Oxidation Dynamics of Nanophase Aluminum Clusters: A Molecular Dynamics Study
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- Journal:
- MRS Online Proceedings Library Archive / Volume 481 / 1997
- Published online by Cambridge University Press:
- 10 February 2011, 625
- Print publication:
- 1997
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