A charge optimized many-body (comb) potential for titanium and titania
Cheng, Yu-Ting, Shan, Tzu-Ray, Liang, Tao, Behera, Rakesh K, Phillpot, Simon R, Sinnott, Susan B.
Published in Journal of physics. Condensed matter (06.08.2014)
Published in Journal of physics. Condensed matter (06.08.2014)
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Journal Article
Variable charge many-body interatomic potentials
Shin, Yun Kyung, Shan, Tzu-Ray, Liang, Tao, Noordhoek, Mark J., Sinnott, Susan B., van Duin, Adri C.T., Phillpot, Simon R.
Published in MRS bulletin (01.05.2012)
Published in MRS bulletin (01.05.2012)
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Journal Article
Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition
Shan, Tzu-Ray, van Duin, Adri C. T, Thompson, Aidan P
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.02.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.02.2014)
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Journal Article
Reactive atomistic simulations of shock-induced initiation processes in mixtures of ammonium nitrate and fuel oil
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Journal Article
Conference Proceeding
Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials
Liang, Tao, Shan, Tzu-Ray, Cheng, Yu-Ting, Devine, Bryce D., Noordhoek, Mark, Li, Yangzhong, Lu, Zhize, Phillpot, Simon R., Sinnott, Susan B.
Published in Materials science & engineering. R, Reports : a review journal (01.09.2013)
Published in Materials science & engineering. R, Reports : a review journal (01.09.2013)
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Journal Article
Classical interatomic potential for orthorhombic uranium
Li, Yangzhong, Shan, Tzu-Ray, Liang, Tao, Sinnott, Susan B, Phillpot, Simon R
Published in Journal of physics. Condensed matter (13.06.2012)
Published in Journal of physics. Condensed matter (13.06.2012)
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Journal Article
Charge-optimized many-body (COMB) potential for zirconium
Noordhoek, Mark J., Liang, Tao, Lu, Zizhe, Shan, Tzu-Ray, Sinnott, Susan B., Phillpot, Simon R.
Published in Journal of nuclear materials (01.10.2013)
Published in Journal of nuclear materials (01.10.2013)
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Journal Article
Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials
Cheng, Yu-Ting, Shan, Tzu-Ray, Devine, Bryce, Lee, Donghwa, Liang, Tao, Hinojosa, Beverly B., Phillpot, Simon R., Asthagiri, Aravind, Sinnott, Susan B.
Published in Surface science (01.08.2012)
Published in Surface science (01.08.2012)
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Journal Article
Software Platforms for Electronic/Atomistic/Mesoscopic Modeling: Status and Perspectives
Christensen, Mikael, Eyert, Volker, France-Lanord, Arthur, Freeman, Clive, Leblanc, Benoît, Mavromaras, Alexander, Mumby, Stephen J, Reith, David, Rigby, David, Rozanska, Xavier, Schweiger, Hannes, Shan, Tzu-Ray, Ungerer, Philippe, Windiks, René, Wolf, Walter, Yiannourakou, Marianna, Wimmer, Erich
Published in Integrating materials and manufacturing innovation (01.03.2017)
Published in Integrating materials and manufacturing innovation (01.03.2017)
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Journal Article
Amorphization of α-quartz and comparative study of defects in amorphized quartz and Si nanocrystals embedded in amorphous silica
Djurabekova, Flyura, Backholm, Matilda, Backman, Marie, Pakarinen, Olli H., Keinonen, Juhani, Nordlund, Kai, Shan, Tzu-Ray, Devine, Bryce D., Sinnott, Susan B.
Published in Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms (01.10.2010)
Published in Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms (01.10.2010)
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Journal Article
Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials
Liang, Tao, Shan, Tzu-Ray, Cheng, Yu-Ting, Devine, Bryce D., Noordhoek, Mark, Li, Yangzhong, Lu, Zhize, Phillpot, Simon R., Sinnott, Susan B.
Published in Materials science & engineering. R, Reports : a review journal (01.09.2013)
Published in Materials science & engineering. R, Reports : a review journal (01.09.2013)
Get full text
Journal Article
Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials
Cheng, Yu-Ting, Shan, Tzu-Ray, Devine, Bryce, Lee, Donghwa, Liang, Tao, Hinojosa, Beverly B., Phillpot, Simon R., Asthagiri, Aravind, Sinnott, Susan B.
Published in Surface science (01.08.2012)
Published in Surface science (01.08.2012)
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Journal Article
Variable charge many-body interatomic potentials
Shin, Yun Kyung, Shan, Tzu-Ray, Liang, Tao, Noordhoek, Mark J., Sinnott, Susan B., van Duin, Adri C. T., Phillpot, Simon R.
Published in MRS bulletin (01.05.2012)
Published in MRS bulletin (01.05.2012)
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Journal Article
Optimizing the Performance of Reactive Molecular Dynamics Simulations for Multi-Core Architectures
Aktulga, Hasan Metin, Knight, Christopher, Coffman, Paul, O'Hearn, Kurt A, Shan, Tzu-Ray, Jiang, Wei
Year of Publication 23.06.2017
Year of Publication 23.06.2017
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Journal Article