2018 (3)
Accelerating multiscale modelling of fluids with on-the-fly Gaussian process regression. Stephenson, D.; Kermode, J. R.; and Lockerby, D. A. Microfluidics and Nanofluidics, 22. December 2018.
Accelerating multiscale modelling of fluids with on-the-fly Gaussian process regression [link]Paper   bibtex   abstract
Imeall : a computational framework for the calculation of the atomistic properties of grain boundaries. Lambert, H.; Fekete, A.; Kermode, J. R.; and Vita, A. D. Computer Physics Communications, 232: 256–263. November 2018.
Imeall : a computational framework for the calculation of the atomistic properties of grain boundaries [link]Paper   bibtex   abstract
Understanding and mitigating hydrogen embrittlement of steels : a review of experimental, modelling and design progress from atomistic to continuum. Barrera, O.; Bombac, D.; Chen, Y.; Daff, T. D.; Galindo-Nava, E.; Gong, P.; Haley, D.; Horton, R.; Katzarov, I.; Kermode, J. R.; Liverani, C.; Stopher, M.; and Sweeney, F. Journal of Materials Science. February 2018.
Understanding and mitigating hydrogen embrittlement of steels : a review of experimental, modelling and design progress from atomistic to continuum [link]Paper   bibtex   abstract
  2017 (5)
Machine learning unifies the modeling of materials and molecules. Bartók, A. P.; De, S.; Poelking, C.; Bernstein, N.; Kermode, J. R.; Csányi, G.; and Ceriotti, M. Science Advances, 3(12). December 2017.
Machine learning unifies the modeling of materials and molecules [link]Paper   bibtex   abstract
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 (6)
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, 115(16): 1129–1139. August 2016.
A framework for machine-learning-augmented multiscale atomistic simulations on parallel supercomputers [link]Paper   bibtex   abstract
Data for 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.
Data for 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
Data for Modelling defects in Ni-Al with EAM and DFT calculations . Bianchini, F.; Kermode, J. R.; and Vita, A. D. April 2016.
Data for Modelling defects in Ni-Al with EAM and DFT calculations  [link]Paper   bibtex   abstract
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 (5)
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
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