• Room LG.026 - New Physics

    United Kingdom

Accepting PhD Students

PhD projects

I am open to PhD applications that involve applications of automatic simulation.

20062020

Research output per year

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Personal profile

Research Interests

In my research I use machine learning algorithms to understand the high-dimensional data output by atomistic molecular dynamics simulation and to enhance the rate at which phase space is sampled.  This can help us to understand why the atoms in biomolecules, materials and clusters adopt the structures they do, which can in turn allow us to suggest design strategies for specialized materials and molecules.  More information on my research is available on the Atomistic Simulation Centre website. 

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Projects

Research Output

Classical Nucleation theory predicts the shape of the nucleus in homogeneous solidification

Cheng, B., Ceriotti, M. & Tribello, G., 01 Jan 2020, (Accepted) In : Journal of Chemical Physics.

Research output: Contribution to journalArticle

Open Access
File
  • A Computational Evaluation of the Diffusion Mechanisms for C8 Aromatics in Porous Organic Cages

    Jackson, E., Miklitz, M., Song, Q., Tribello, G. & Jelfs, K., 31 Jul 2019, In : The Journal of Physical Chemistry C.

    Research output: Contribution to journalArticle

  • 1 Citation (Scopus)

    Analysing and biasing simulations with PLUMED

    Bussi, G. & Tribello, G., 01 Jul 2019, Biomolecular simulations: Methods and Protocols. Humana Press

    Research output: Chapter in Book/Report/Conference proceedingChapter

    Open Access

    Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals

    Ferguson, M., Moyano, M. S., Tribello, G. A., Crawford, D. E., Bringa, E. M., James, S. L., Kohanoff, J. & Pópolo, M. G. D., 14 Mar 2019, In : Chemical Science. 10, 10, p. 2924-2929

    Research output: Contribution to journalArticle

    Open Access
    File
  • 4 Citations (Scopus)
    133 Downloads (Pure)

    Iterative unbiasing of quasi-equilibrium sampling

    Giberti, F., Cheng, B., Tribello, G. & Ceriotti, M., 19 Nov 2019, In : Journal of chemical theory and computation.

    Research output: Contribution to journalArticle

    Open Access
  • Activities

    Open source software for enhanced-sampling simulations

    Gareth Tribello (Organiser)
    22 Jul 201927 Jul 2019

    Activity: Participating in or organising an event typesParticipation in workshop, seminar, course

    Current Challenges in transport, growth and dissolution at mineral-fluid interfaces

    Gareth Tribello (Invited speaker)
    03 Apr 201905 Apr 2019

    Activity: Participating in or organising an event typesParticipation in workshop, seminar, course

    CP2K User Day

    Gareth Tribello (Advisor)
    14 Jun 2019

    Activity: Talk or presentation typesInvited talk

    Crystal Structure Prediction: Exploring the Medeleev Table as a Palette to Design New Materials

    Gareth Tribello (Invited speaker)
    14 Jan 201918 Jan 2019

    Activity: Talk or presentation typesInvited talk

    Extended software development workshop: Topics in Classical MD

    Gareth Tribello (Invited speaker)
    03 Apr 201912 Apr 2019

    Activity: Participating in or organising an event typesParticipation in workshop, seminar, course