820 citations · 12k across the 115 of their papers we have counts for
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Mapping and Classifying Molecules from a High-Throughput Structural Database
Sandip De, Felix Musil, Teresa Ingram +2
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large…
Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids
Gabriele Tocci, Chungwen Liang, David M. Wilkins +2
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intens…
Bridging the gap between atomistic and macroscopic models of homogeneous nucleation
Bingqing Cheng, Michele Ceriotti
Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics sim…
Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol
Mariana Rossi, Piero Gasparotto, Michele Ceriotti
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to i…
High Order Path Integrals Made Easy
Venkat Kapil, Jörg Behler, Michele Ceriotti
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhea…
Probing defects and correlations in the hydrogen-bond network of ab initio water
Piero Gasparotto, Ali A. Hassanali, Michele Ceriotti
The hydrogen-bond network of water is characterized by the presence of coordination defects relative to the ideal tetrahedral network of ice, whose fluctuations determine the stati…