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Roberto Car
Researcher at Princeton University
Publications - 406
Citations - 90989
Roberto Car is an academic researcher from Princeton University. The author has contributed to research in topics: Density functional theory & Ab initio. The author has an hindex of 99, co-authored 389 publications receiving 76681 citations. Previous affiliations of Roberto Car include International School for Advanced Studies & University of Geneva.
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Electronic structure and reactivity of isomeric oxo-Mn(V) porphyrins: effects of spin-state crossing and pKa modulation.
TL;DR: In a two-state energy profile involving crossing of the initial singlet and final quintet potential energy surfaces, the 4-TMPyP isomer should be kinetically favored, according to theoretical results, which are in accord with new experimental data showing O=Mn(V)-O-H pK(a)s of 7.5 and 8.6 for the isomeric 2-T MPyP
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Reliable and practical computational description of molecular crystal polymorphs
Johannes Hoja,Hsin-Yu Ko,Marcus A. Neumann,Roberto Car,Robert A. DiStasio,Alexandre Tkatchenko +5 more
TL;DR: This study presents a hierarchical energy ranking approach intended for the refinement of relative stabilities in the final stage of a crystal structure prediction procedure that provides excellent stability rankings for all studied systems and can be applied to molecular crystals of pharmaceutical importance.
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Signatures of a liquid-liquid transition in an ab initio deep neural network model for water.
Thomas E. Gartner,Linfeng Zhang,Pablo M. Piaggi,Roberto Car,Athanassios Z. Panagiotopoulos,Pablo G. Debenedetti +5 more
TL;DR: State-of-the-art approaches in computational quantum chemistry, statistical mechanics, and machine learning are used and evidence consistent with a liquid–liquid transition is obtained, supporting the argument for the existence of this phenomenon in real water.
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A microscopic model for surface-induced diamond-to-graphite transitions
TL;DR: In this paper, the results of first-principles molecular dynamics simulations of a surface-induced diamond-to-graphite transition are presented, which provide a microscopic model for the early stages of the graphitization process.
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Local structure analysis in ab initio liquid water
TL;DR: In this paper, the local structure index (LSI) order parameter was used to analyse the local structures of ambient liquid water, and the LSI probability distribution, P(I) was unimodal with most water molecules characterised by more disordered high-density-like local environments.