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Publications

Articles

This list is automatically generated from my WRAP profile page.

WRAP: Warwick Research Archive Portal: No conditions. Results ordered -Official Date, Title.
Packwood, David, Kermode, James R., Mones, Letif, Bernstein, Noam, Woolley, John, Gould, Nicholas, Ortner, Christoph and Csanyi, Gabor (2016) Dataset to support article : 'A universal preconditioner for simulating condensed phase materials'. [Dataset]
Bianchini, Federico, Kermode, James R. and De Vita, Alessandro. (2016) Modelling defects in Ni-Al with EAM and DFT calculations. Modelling and Simulation in Materials Science and Engineering, 24 (4). 045012. ISSN 0965-0393
Aldegunde, Manuel, Kermode, James R. and Zabaras , Nicholas. (2016) Development of an exchange–correlation functional with uncertainty quantification capabilities for density functional theory. Journal of Computational Physics, 311 . pp. 173-195. ISSN 0021-9991
Bianchini, Federico, Kermode, James R. and De Vita, Alessandro (2016) Dataset to support article : 'Modelling defects in Ni-Al with EAM and DFT calculations'. [Dataset]
Packwood, David, Kermode, James R., Mones, Letif, Bernstein, Noam, Woolley, John, Gould, Nicholas, Ortner, Christoph and Csanyi, Gabor. (2016) A universal preconditioner for simulating condensed phase materials. Journal of Chemical Physics, 144 (16). 164109. ISSN 0021-9606
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. ISSN 0031-9007
Caccin, Marco, Li, Zhenwei, Kermode, James R. and De Vita, Alessandro. (2015) A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers. International Journal of Quantum Chemistry . ISSN 0020-7608 (In Press)
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. ISSN 0031-9007
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, Volume 142 . Article number 064116. ISSN 0021-9606
Bitzek, Erik, Kermode, James R. and Gumbsch, Peter. (2015) Atomistic aspects of fracture. International Journal of Fracture, 191 (1). pp. 13-30. ISSN 0376-9429
Corbett, Greg, Kermode, James R., Jochym, Dominik Bogdan and Refson, Keith (2015) A Python interface to CASTEP. Rutherford Appleton Laboratory Technical Reports: Rutherford Appleton Laboratory..
Singh, Gaurav, Kermode, James R., De Vita, Alessandro and Zimmerman, Robert W.. (2014) Validity of linear elasticity in the crack-tip region of ideal brittle solids. International Journal of Fracture, Volume 189 (Number 1). pp. 103-110. ISSN 0376-9429
Kermode, James R., Peralta, Giovanni, Li, Zhenwei and De Vita, Alessandro. (2014) Multiscale modelling of materials chemomechanics : brittle fracture of oxides and semiconductors. Procedia Materials Science, Volume 3 . pp. 1681-1686. ISSN 2211-8128
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. ISSN 0031-9007
Kermode, James R., Ben-Bashat, L., Atrash, F., Cilliers, J. J., Sherman, D. and De Vita, Alessandro. (2013) Macroscopic scattering of cracks initiated at single impurity atoms. Nature Communications, Volume 4 . Article number 2441. ISSN 2041-1723
Moras, Gianpietro, Choudhury, Rathin, Kermode, James R., Csanyi, Gabor, Payne, Mike C. and De Vita, Alessandro (2010) Hybrid quantum/classical modeling of material systems : the learn on the fly molecular dynamics scheme. In: Dumitrica, Traian , (ed.) Trends in Computational Nanomechanics : Transcending Length and Time Scales. Springer, pp. 1-23. ISBN 9781402097843
Kermode, James R., Cereda, Silva, Tangney, P. and De Vita, Alessandro. (2010) A first principles based polarizable O(N) interatomic force field for bulk silica. Journal of chemical physics, Volume 133 (Number 9). Article number 094102. ISSN 0021-9606
Bernstein, Noam, Kermode, James R. and Csanyi, Gabor. (2009) Hybrid atomistic simulation methods for materials systems. Reports on Progress in Physics, Volume 72 (Number 2). Article number 026501. ISSN 0034-4885
Kermode, James R., Albaret, T., Sherman, Dov, Bernstein, Noam, Gumbsch, P., Payne, Mike C., Csányi, A. and De Vita, Alessandro. (2008) Low-speed fracture instabilities in a brittle crystal. Nature, Volume 455 (Number 7217). pp. 1224-1227. ISSN 0028-0836
Csanyi, Gabor, Moras, Gianpietro, Kermode, James R., Payne, Mike C., Mainwood, Alison and De Vita, Alessandro (2007) Multiscale modeling of defects in semiconductors : a novel molecular-dynamics scheme. In: Drabold , David A. and Estreicher , Stefan K., (eds.) Theory of Defects in Semiconductors. Topics in Applied Physics, Volume 104 . Berlin Heidelberg: Springer Berlin Heidelberg, pp. 193-212. ISBN 9783540334002


PhD Thesis