20132020

Research output per year

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Personal profile

Research Interests

There are two interlinked facets to my current research:

 

  • Understanding the structure, dynamics and spectroscopic properties of water and aqueous systems (particularly interfaces) using atomistic simulations. In particular, I use methods based on the imaginary-time Feynman path integral picture to account for the effects of quantum-mechanics on the motion of the nuclei.
  • The development and application of supervised machine-learning methods, particularly symmetry-adapted methods that allow the efficient and accurate prediction of molecular and materials properties transforming like a tensor (e.g. dipole moment, polarizability ...). See alphaml.org for an example.

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Research Output

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

Kapil, V., Wilkins, D. M., Lan, J. & Ceriotti, M., 24 Mar 2020, In : Journal of Chemical Physics. 152, 12, 124104.

Research output: Contribution to journalArticle

  • 2 Citations (Scopus)

    Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

    Veit, M., Wilkins, D., Yang, Y., DiStasio, R. A. & Ceriotti, M., 09 Jul 2020, In : Journal of Chemical Physics. 153, p. 024113

    Research output: Contribution to journalArticle

    Open Access
    File
  • 27 Downloads (Pure)

    Accurate molecular polarizabilities with coupled cluster theory and machine learning

    Wilkins, D. M., Grisafi, A., Yang, Y., Lao, K. U., DiStasio, R. A. & Ceriotti, M., 26 Feb 2019, In : Proceedings of the National Academy of Sciences of the United States of America. 116, 9, p. 3401-3406 6 p.

    Research output: Contribution to journalArticle

    Open Access
  • 31 Citations (Scopus)

    Atomic-Scale Representation and Statistical Learning of Tensorial Properties

    Grisafi, A., Wilkins, D., Willatt, M. & Ceriotti, M., 01 Jan 2019, In : ACS Symposium Series. 1326, p. 1-21 21 p.

    Research output: Contribution to journalArticle

    Open Access
    File
  • 2 Citations (Scopus)
    3 Downloads (Pure)

    Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

    Luo, Z., Murello, A., Wilkins, D. M., Kovacik, F., Kohlbrecher, J., Radulescu, A., Okur, H. I., Ong, Q. K., Roke, S., Ceriotti, M. & Stellacci, F., 17 Dec 2019, In : Proceedings of the National Academy of Sciences of the United States of America. 116, 51, p. 25516-25523 8 p.

    Research output: Contribution to journalArticle

    Open Access
    File
  • 16 Downloads (Pure)

    Prizes

    Illuminate Vice-Chancellor's Fellowship

    Wilkins, David (Recipient), 2020

    Prize: Fellowship awarded competitively