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Gábor Csányi
Researcher at University of Cambridge
Publications - 211
Citations - 18704
Gábor Csányi is an academic researcher from University of Cambridge. The author has contributed to research in topics: Interatomic potential & Density functional theory. The author has an hindex of 54, co-authored 211 publications receiving 13250 citations. Previous affiliations of Gábor Csányi include Massachusetts Institute of Technology & Utrecht University.
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Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons.
TL;DR: A class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanical calculations, are introduced.
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On representing chemical environments
TL;DR: It is demonstrated that certain widely used descriptors that initially look quite different are specific cases of a general approach, in which a finite set of basis functions with increasing angular wave numbers are used to expand the atomic neighborhood density function.
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Machine learning unifies the modeling of materials and molecules
Albert P. Bartók,Sandip De,Carl Poelking,Noam Bernstein,James R. Kermode,Gábor Csányi,Michele Ceriotti +6 more
TL;DR: A machine-learning model, based on a local description of chemical environments and Bayesian statistical learning, provides a unified framework to predict atomic-scale properties and captures the quantum mechanical effects governing the complex surface reconstructions of silicon.
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Reinforcement of single-walled carbon nanotube bundles by intertube bridging
Andras Kis,Gábor Csányi,Jean-Paul Salvetat,Thien-Nga Lee,E. Couteau,Andrzej J. Kulik,W. Benoit,J. Brugger,L. Forró +8 more
TL;DR: Stable links between neighbouring carbon nanotubes within bundles are introduced using moderate electron-beam irradiation inside a transmission electron microscope, showing that interstitial carbon atoms formed during irradiation in addition to carboxyl groups, can independently lead to bridge formation between neighbouring nanot tubes.
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Comparing molecules and solids across structural and alchemical space.
TL;DR: In this article, a regularized entropy match (REMatch) approach was proposed to describe the similarity of both molecular and bulk periodic structures, introducing powerful metrics that enable the navigation of alchemical and structural complexities within a unified framework.