820 citations · 12k across the 115 of their papers we have counts for
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Inexpensive modelling of quantum dynamics using path integral generalized Langevin equation thermostats
Venkat Kapil, David M. Wilkins, Jinggang Lan +1
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Modelling these quantum nuclear effects accurately requires compu…
Iterative unbiasing of quasi-equilibrium sampling
Federico Giberti, Bingqing Cheng, Gareth Aneurin Tribello +1
Atomistic modelling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation t…
Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification
Bingqing Cheng, Michele Ceriotti, Gareth A. Tribello
Macroscopic models of nucleation provide powerful tools for understanding activated phase transition processes. These models do not provide atomistic insights and can thus sometime…
Incorporating long-range physics in atomic-scale machine learning
Andrea Grisafi, Michele Ceriotti
The most successful and popular machine learning models of atomic-scale properties derive their transferability from a locality ansatz. The properties of a large molecule or a bulk…
A Bayesian approach to NMR crystal structure determination
Edgar A. Engel, Andrea Anelli, Albert Hofstetter +3
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually pr…
A New Kind of Atlas of Zeolite Building Blocks
Benjamin A. Helfrecht, Rocio Semino, Giovanni Pireddu +2
We have analysed structural motifs in the Deem database of hypothetical zeolites, to investigate whether the structural diversity found in this database can be well-represented by…