R
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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Journal ArticleDOI
Metastable liquid–liquid transition in a molecular model of water
Jeremy C. Palmer,Fausto Martelli,Yang Liu,Roberto Car,Athanassios Z. Panagiotopoulos,Pablo G. Debenedetti +5 more
TL;DR: It is shown that two metastable liquid phases and a stable crystal phase exist at the same deeply supercooled thermodynamic condition, and that the transition between the two liquids satisfies the thermodynamic criteria of a first-order transition.
Journal ArticleDOI
Report on the sixth blind test of organic crystal-structure prediction methods
Anthony M. Reilly,Richard I. Cooper,Claire S. Adjiman,Saswata Bhattacharya,A. Daniel Boese,Jan Gerit Brandenburg,Peter J. Bygrave,Rita Bylsma,J.E. Campbell,Roberto Car,David H. Case,Renu Chadha,Jason C. Cole,Katherine Cosburn,Katherine Cosburn,Herma M. Cuppen,Farren Curtis,Farren Curtis,Graeme M. Day,Robert A. DiStasio,Robert A. DiStasio,Alexander Dzyabchenko,Bouke P. van Eijck,Dennis M. Elking,Joost A. van den Ende,Julio C. Facelli,Marta B. Ferraro,Laszlo Fusti-Molnar,Christina-Anna Gatsiou,Thomas S. Gee,René de Gelder,Luca M. Ghiringhelli,Hitoshi Goto,Stefan Grimme,Rui Guo,D. W. M. Hofmann,Johannes Hoja,Rebecca K. Hylton,Luca Iuzzolino,Wojciech Jankiewicz,Daniël T. de Jong,John Kendrick,Niek J. J. de Klerk,Hsin-Yu Ko,L. N. Kuleshova,Xiayue Li,Xiayue Li,Sanjaya Lohani,Frank J. J. Leusen,Albert M. Lund,Albert M. Lund,Jian Lv,Yanming Ma,Noa Marom,Noa Marom,Artëm E. Masunov,Patrick McCabe,David P. McMahon,Hugo Meekes,Michael P. Metz,Alston J. Misquitta,Sharmarke Mohamed,Bartomeu Monserrat,Richard J. Needs,Marcus A. Neumann,Jonas Nyman,Shigeaki Obata,Harald Oberhofer,Artem R. Oganov,Anita M. Orendt,Gabriel Ignacio Pagola,Constantinos C. Pantelides,Chris J. Pickard,Chris J. Pickard,Rafał Podeszwa,Louise S. Price,Sarah L. Price,Angeles Pulido,Murray G. Read,Karsten Reuter,Elia Schneider,Christoph Schober,Gregory P. Shields,Pawanpreet Singh,Isaac J. Sugden,Krzysztof Szalewicz,Christopher R. Taylor,Alexandre Tkatchenko,Alexandre Tkatchenko,Mark E. Tuckerman,Mark E. Tuckerman,Mark E. Tuckerman,Francesca Vacarro,Francesca Vacarro,Manolis Vasileiadis,Álvaro Vázquez-Mayagoitia,Leslie Vogt,Yanchao Wang,Rona E. Watson,Gilles A. de Wijs,Jack Yang,Qiang Zhu,Colin R. Groom +102 more
TL;DR: The results of the sixth blind test of organic crystal structure prediction methods are presented and discussed, highlighting progress for salts, hydrates and bulky flexible molecules, as well as on-going challenges.
(CdSe)ZnS Core−Shell Quantum Dots: Synthesis and Characterization of a Size Series of Highly Luminescent Nanocrystallites
Catherine J. Murphy,Tapan K. Sau,Anand M. Gole,Christopher J. Orendorff,Jinxin Gao,Linfeng Gou,Simona E. Hunyadi,Hannes C. Schniepp,Je-Luen Li,Michael J. McAllister,Hiroaki Sai,Margarita Herrera-Alonso,Douglas H. Adamson,Robert K. Prud'homme,Roberto Car,Dudley A. Saville,Ilhan A. Aksay,Prashant K. Jain,Kyeong Seok Lee,Ivan H. El-Sayed,Yuqing Deng,Matt Law,Lori E. Greene,Aleksandra Radenovic,Tevye Kuykendall,Jan Liphardt +25 more
Journal ArticleDOI
Nuclear quantum effects in water.
Joseph A. Morrone,Roberto Car +1 more
TL;DR: It is found that the inclusion of nuclear quantum effects systematically improves the agreement of first-principles simulations of liquid water with experiment, utilizing a recently developed open path-integral molecular dynamics methodology.
Journal ArticleDOI
Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics.
TL;DR: Test d'un cadre pour the construction des pseudopotentiels separables ultra-mous proposes recemment par Vanderbilt dans le contexte des calculs de dynamique moleculaire «ab initio» de Car-Parrinello sur les atomes et les molecules.