First-principles-based multiscale modelling of heterogeneous catalysis

The FAIR Guiding Principles for scientific data management and stewardship

Mark D. Wilkinson, Michel Dumontier, IJsbrand Jan Aalbersberg et al. · Scientific Data · 2016 · 17.8K citations · Full text

Computing, Computer Science, Data Science +17

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

Albert P. Bartók, M. C. Payne, Risi Kondor et al. · Physical Review Letters · 2010 · 3.1K citations · Full text

Natural Sciences, Chemistry, Physics +17

Strong metal-support interactions. Group 8 noble metals supported on titanium dioxide

S TAUSTER, S.C. Fung, R.L. Garten · Journal of the American Chemical Society · 1978 · 3.1K citations

Natural Sciences, Chemistry, Materials Science +12

Perspective: Machine learning potentials for atomistic simulations

Jörg Behler · The Journal of Chemical Physics · 2016 · 1.5K citations · Full text

Natural Sciences, Chemistry, Materials Science +13

Strong metal-support interactions

S TAUSTER · Accounts of Chemical Research · 1987 · 1.5K citations

Natural Sciences, Chemistry, Information Retrieval +9