2017 (4)
Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle. Swinburne, T.; and Kermode, J. R. Physical Review B (Condensed Matter and Materials Physics), 96. October 2017.
Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle [link]Paper   bibtex   abstract
Data for: Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle. Swinburne, T. D.; and Kermode, J. R. September 2017.
Data for: Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle [link]Paper   bibtex   abstract
In situ stable crack growth at the micron scale. Sernicola, G.; Giovannini, T.; Patel, P.; Kermode, J. R.; Balint, D. S.; Britton, T. B.; and Giuliani, F. Nature Communications, 8(1). July 2017.
In situ stable crack growth at the micron scale [link]Paper   bibtex   abstract
The atomic simulation environment -- a python library for working with atoms. Larsen, A.; Mortensen, J.; Blomqvist, J.; Castelli, I.; Christensen, R.; Dulak, M.; Friis, J.; Groves, M.; Hammer, B.; Hargus, C.; Hermes, E.; Jennings, P. A.; Jensen, P.; Kermode, J. R.; Kitchin, J.; Kolsbjerg, E.; Kubal, J.; Kaasbjerg, K.; Lysgaard, S.; Maronsson, J.; Maxson, T.; Olsen, T.; Pastewka, L.; Peterson, A.; Rostgaard, C.; Schi\otz, J.; Schütt, O.; Strange, M.; Thygesen, K.; Vegge, T.; Vilhelmsen, L.; Walter, M.; Zeng, Z.; and Jacobsen, K. W. Journal of Physics: Condensed Matter, . 2017.
The atomic simulation environment -- a python library for working with atoms [link]Paper   bibtex   abstract
  2016 (5)
Dataset to support article : 'A universal preconditioner for simulating condensed phase materials'. Packwood, D.; Kermode, J. R.; Mones, L.; Bernstein, N.; Woolley, J.; Gould, N.; Ortner, C.; and Csanyi, G. April 2016.
Dataset to support article : 'A universal preconditioner for simulating condensed phase materials' [link]Paper   bibtex   abstract
Modelling defects in Ni-Al with EAM and DFT calculations. Bianchini, F.; Kermode, J. R.; and Vita, A. D. Modelling and Simulation in Materials Science and Engineering, 24(4). April 2016.
Modelling defects in Ni-Al with EAM and DFT calculations [link]Paper   bibtex   abstract
Development of an exchange?correlation functional with uncertainty quantification capabilities for density functional theory. Aldegunde, M.; Kermode, J. R.; and Zabaras, N. Journal of Computational Physics, 311: 173--195. April 2016.
Development of an exchange?correlation functional with uncertainty quantification capabilities for density functional theory [link]Paper   bibtex   abstract
Dataset to support article : 'Modelling defects in Ni-Al with EAM and DFT calculations' . Bianchini, F.; Kermode, J. R.; and Vita, A. D. April 2016.
Dataset to support article : 'Modelling defects in Ni-Al with EAM and DFT calculations'  [link]Paper   bibtex
A universal preconditioner for simulating condensed phase materials. Packwood, D.; Kermode, J. R.; Mones, L.; Bernstein, N.; Woolley, J.; Gould, N.; Ortner, C.; and Csanyi, G. Journal of Chemical Physics, 144(16). April 2016.
A universal preconditioner for simulating condensed phase materials [link]Paper   bibtex   abstract
  2015 (6)
Low speed crack propagation via kink formation and advance on the silicon (110) cleavage plane. Kermode, J. R.; Gleizer, A.; Kovel, G.; Pastewka, L.; Csanyi, G.; Sherman, D.; and Vita, A. D. Physical Review Letters, 115(13): 1--5. September 2015.
Low speed crack propagation via kink formation and advance on the silicon (110) cleavage plane [link]Paper   bibtex   abstract
A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers. Caccin, M.; Li, Z.; Kermode, J. R.; and Vita, A. D. International Journal of Quantum Chemistry, . June 2015.
A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers [link]Paper   bibtex   abstract
Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces. Li, Z.; Kermode, J. R.; and Vita, A. D. Physical Review Letters, Volume 114. March 2015.
Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces [link]Paper   bibtex   abstract
Accuracy of buffered-force QM/MM simulations of silica. Peguiron, A.; Ciacchi, L. C.; Vita, A. D.; Kermode, J. R.; and Moras, G. Journal of chemical physics, Volume 142. February 2015.
Accuracy of buffered-force QM/MM simulations of silica [link]Paper   bibtex   abstract
Atomistic aspects of fracture. Bitzek, E.; Kermode, J. R.; and Gumbsch, P. International Journal of Fracture, 191(1): 13--30. February 2015.
Atomistic aspects of fracture [link]Paper   bibtex   abstract
A Python interface to CASTEP. Corbett, G.; Kermode, J. R.; Jochym, D. B.; and Refson, K. 2015.
A Python interface to CASTEP [link]Paper   bibtex   abstract
  2014 (3)
Validity of linear elasticity in the crack-tip region of ideal brittle solids. Singh, G.; Kermode, J. R.; Vita, A. D.; and Zimmerman, R. W. International Journal of Fracture, Volume 189(Number 1): 103--110. September 2014.
Validity of linear elasticity in the crack-tip region of ideal brittle solids [link]Paper   bibtex   abstract
Multiscale modelling of materials chemomechanics : brittle fracture of oxides and semiconductors. Kermode, J. R.; Peralta, G.; Li, Z.; and Vita, A. D. Procedia Materials Science, Volume 3: 1681--1686. June 2014.
Multiscale modelling of materials chemomechanics : brittle fracture of oxides and semiconductors [link]Paper   bibtex   abstract
Dissociative chemisorption of O2 inducing stress corrosion cracking in silicon crystals. Gleizer, A.; Peralta, G.; Kermode, J. R.; Vita, A. D.; and Sherman, D. Physical Review Letters, Volume 112(Number 11). March 2014.
Dissociative chemisorption of O2 inducing stress corrosion cracking in silicon crystals [link]Paper   bibtex   abstract
  2013 (1)
Macroscopic scattering of cracks initiated at single impurity atoms. Kermode, J. R.; Ben-Bashat, L.; Atrash, F.; Cilliers, J. J.; Sherman, D.; and Vita, A. D. Nature Communications, Volume 4. 2013.
Macroscopic scattering of cracks initiated at single impurity atoms [link]Paper   bibtex   abstract
  2010 (2)
Hybrid quantum/classical modeling of material systems : the learn on the fly molecular dynamics scheme. Moras, G.; Choudhury, R.; Kermode, J. R.; Csanyi, G.; Payne, M. C.; and Vita, A. D. In Dumitrica, T., editor(s), Trends in Computational Nanomechanics : Transcending Length and Time Scales, volume Volume 9, pages 1--23. Springer, November 2010.
Hybrid quantum/classical modeling of material systems : the learn on the fly molecular dynamics scheme [link]Paper   bibtex   abstract   buy
A first principles based polarizable O(N) interatomic force field for bulk silica. Kermode, J. R.; Cereda, S.; Tangney, P.; and Vita, A. D. Journal of chemical physics, Volume 133(Number 9). 2010.
A first principles based polarizable O(N) interatomic force field for bulk silica [link]Paper   bibtex   abstract
  2009 (1)
Hybrid atomistic simulation methods for materials systems. Bernstein, N.; Kermode, J. R.; and Csanyi, G. Reports on Progress in Physics, Volume 72(Number 2). 2009.
Hybrid atomistic simulation methods for materials systems [link]Paper   bibtex   abstract
  2008 (1)
Low-speed fracture instabilities in a brittle crystal. Kermode, J. R.; Albaret, T.; Sherman, D.; Bernstein, N.; Gumbsch, P.; Payne, M. C.; Csányi, A.; and Vita, A. D. Nature, Volume 455(Number 7217): 1224--1227. July 2008.
Low-speed fracture instabilities in a brittle crystal [link]Paper   bibtex
  2007 (1)
Multiscale modeling of defects in semiconductors : a novel molecular-dynamics scheme. Csanyi, G.; Moras, G.; Kermode, J. R.; Payne, M. C.; Mainwood, A.; and Vita, A. D. In Drabold, D. A.; and Estreicher, S. K., editor(s), Theory of Defects in Semiconductors, volume Volume 104, of Topics in Applied Physics, pages 193--212. Springer Berlin Heidelberg, Berlin Heidelberg, 2007.
Multiscale modeling of defects in semiconductors : a novel molecular-dynamics scheme [link]Paper   bibtex   abstract   buy