Journal Article

Ismail, Idil, Stuttaford-Fowler, Holly B. V. A., Ochan-Ashok, Curtis, Robertson, Christopher and Habershon, Scott (2019) Automatic proposal of multistep reaction mechanisms using a graph-driven search. The Journal of Physical Chemistry A, 123 (15). pp. 3407-3417. doi:10.1021/acs.jpca.9b01014 ISSN 1089-5639.

Jesus, André H., Brommer, Peter, Westgate, Robert, Koo, Ki, Brownjohn, James and Laory, Irwanda (2019) Modular Bayesian damage detection for complex civil infrastructure. Journal of Civil Structural Health Monitoring, 9 . pp. 201-215. doi:10.1007/s13349-018-00321-8 ISSN 2190-5479.

Raynal, Louis, Marin, Jean-Michel, Pudlo, Pierre, Ribatet, Mathieu, Robert, Christian P. and Estoup, Arnaud (2019) ABC random forests for Bayesian parameter inference. Bioinformatics, 35 (10). pp. 1720-1728. doi:10.1093/bioinformatics/bty867 ISSN 1367-4803.

Richings, Gareth, Robertson, Christopher and Habershon, Scott (2019) Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action? Faraday Discussions, 216 . pp. 476-493. doi:10.1039/C8FD00228B ISSN 0301-7249.

Richings, Gareth, Robertson, Christopher and Habershon, Scott (2019) Improved on-the-fly MCTDH simulations with many-body-potential tensor decomposition and projection diabatisation. Journal of Chemical Theory and Computation, 15 (2). pp. 857-870. doi:10.1021/acs.jctc.8b00819 ISSN 1549-9618.

Robertson, Christopher and Habershon, Scott (2019) Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry. Catalysis Science & Technology, 9 (22). pp. 6357-6369. doi:10.1039/c9cy01997a ISSN 2044-4761.

Sosso, Gabriele C. and Bernasconi, M. (2019) Harnessing machine learning potentials to understand the functional properties of phase-change materials. MRS Bulletin, 44 (09). pp. 705-709. doi:10.1557/mrs.2019.202 ISSN 0883-7694.

Zhang, Yaolong, Maurer, Reinhard J., Guo, Hua and Jiang, Bin (2019) Hot-electron effects during reactive scattering of H2 from Ag(111) : the interplay between mode-specific electronic friction and the potential energy landscape. Chemical Science, 10 (4). pp. 1089-1097. doi:10.1039/C8SC03955K ISSN 2041-6520.

Dataset

Brommer, Peter, Marsden, Alexander J., Teutsch, Natalie C., Dudin, Pavel, Bell, Gavin R., Wilson, Neil R. and Quigley, David (2019) Data for Electronic structure of graphene on copper substrates. [Dataset] (Submitted)

Ismail, Idil, Stuttaford-Fowler, Holly, Ochan-Ashok, Curtis, Robertson, Christopher and Habershon, Scott (2019) Data for Automatic proposal of multi-step reaction mechanisms using a graph-driven search. [Dataset]

Robertson, Christopher and Habershon, Scott (2019) Data for Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry. [Dataset]