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Caccin, Marco, Li, Zhenwei, Kermode, James R. and De Vita, Alessandro (2016) A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers. International Journal of Quantum Chemistry, 115 (16). pp. 1129-1139. doi:10.1002/qua.24952 ISSN 0020-7608.

G

Gleizer, Anna, Peralta, Giovanni, Kermode, James R., De Vita, Alessandro and Sherman, Dov (2014) Dissociative chemisorption of O2 inducing stress corrosion cracking in silicon crystals. Physical Review Letters, Volume 112 (Number 11). Article number 115501. doi:10.1103/PhysRevLett.112.115501 ISSN 0031-9007.

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Kermode, James R., Gleizer, Anna, Kovel, Guy, Pastewka, Lars, Csanyi, Gabor, Sherman, Dov and De Vita, Alessandro (2015) Low speed crack propagation via kink formation and advance on the silicon (110) cleavage plane. Physical Review Letters, 115 (13). pp. 1-5. 135501. doi:10.1103/PhysRevLett.115.135501 ISSN 0031-9007.

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Li, Zhenwei, Kermode, James R. and De Vita, Alessandro (2015) Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces. Physical Review Letters, Volume 114 . Article number 096405. doi:10.1103/PhysRevLett.114.096405 ISSN 0031-9007.

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Peguiron, Anke, Ciacchi, Lucio Colombi, De Vita, Alessandro, Kermode, James R. and Moras, Gianpietro (2015) Accuracy of buffered-force QM/MM simulations of silica. Journal of Chemical Physics, 142 . 064116. doi:10.1063/1.4907786 ISSN 0021-9606.