Publications

2023 DeePMD-kit v2: A software package for deep potential models Roberto Car · The Journal of Chemical Physics · Scholar only 744 2022 A deep potential model with long-range electrostatic interactions Roberto Car · The Journal of Chemical Physics · Scholar only 308 2021 PFLOPS deep potential molecular dynamics simulation of 100 million atoms with ab initio accuracy Roberto Car · Computer Physics Communications · Scholar only 295 2021 Phase diagram of a deep potential water model Roberto Car · Physical review letters · Scholar only 518 2020 Deep neural network for the dielectric response of insulators Roberto Car · Physical Review B · Scholar only 185 2020 Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics Roberto Car · Chemical Science · Scholar only 302 2020 Quantum ESPRESSO toward the exascale Roberto Car · The Journal of chemical physics · Scholar only 2,543 2020 Raman spectrum and polarizability of liquid water from deep neural networks Roberto Car · Physical Chemistry Chemical Physics · Scholar only 198 2020 Signatures of a liquid–liquid transition in an ab initio deep neural network model for water Roberto Car · Proceedings of the National Academy of Sciences · Scholar only 210 2019 Active learning of uniformly accurate interatomic potentials for materials simulation Roberto Car · Physical Review Materials · Scholar only 797 2019 Reliable and Practical Computational Description of Molecular Crystal Polymorphs Roberto Car · Science Advances · Scholar only 277 2018 DeePCG: Constructing coarse-grained models via deep neural networks Roberto Car · The Journal of Chemical Physics · Scholar only 257 2018 Deep potential molecular dynamics: a scalable model with the accuracy of quantum mechanics Roberto Car · Physical review letters · Scholar only 3,094 2018 End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems Roberto Car · Advances in neural information processing systems · Scholar only 864 2018 From colossal to zero: controlling the anomalous Hall effect in magnetic Heusler compounds via Berry curvature design Roberto Car · Physical Review X · Scholar only 233 2018 Hydroxide Diffuses Slower than Hydronium in Water Because its Solvated Structure Inhibits Correlated Proton Transfer Roberto Car · Nature Chemistry · Scholar only 321 2017 Ab initio theory and modeling of water Roberto Car · Proceedings of the National Academy of Sciences · Scholar only 540 2017 Advanced capabilities for materials modelling with Quantum ESPRESSO Roberto Car · Journal of physics: Condensed matter · Scholar only 11,865 2016 Report on the Sixth Blind Test of Organic Crystal Structure Prediction Methods Roberto Car · Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials · Scholar only 753 2015 Combined effects of functional groups, lattice defects, and edges in the infrared spectra of graphene oxide Roberto Car · The Journal of Physical Chemistry C · Scholar only 237 2015 Three-Dimensional Dirac Semimetals: Design Principles and Predictions of New Materials Roberto Car · Physical Review B · Scholar only 324 2014 Metastable liquid–liquid transition in a molecular model of water Roberto Car · Nature · Scholar only 614 2014 The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water Roberto Car · The Journal of Chemical Physics · Scholar only 354 2012 Accurate and Efficient Method for Many-Body van der Waals Interactions Roberto Car · Physical Review Letters · Scholar only 1,931 2011 Hydrogen bonds and van der Waals forces in ice at ambient and high pressures Roberto Car · Physical review letters · Scholar only 274 2009 Order- implementation of exact exchange in extended insulating systems Roberto Car · Physical Review B—Condensed Matter and Materials Physics · Scholar only 185 2009 QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Roberto Car · Journal of physics: Condensed matter · Scholar only 37,680 2008 Bending properties of single functionalized graphene sheets probed by atomic force microscopy Roberto Car · ACS nano · Scholar only 267 2008 Density functional calculations of nanoscale conductance Roberto Car · Journal of Physics: Condensed Matter · Scholar only 191 2008 Nuclear quantum effects in water Roberto Car · Physical review letters · Scholar only 588 2008 Raman spectra of graphite oxide and functionalized graphene sheets Roberto Car · Nano letters · Scholar only 5,158 2008 Why are water− hydrophobic interfaces charged? Roberto Car · Journal of the American Chemical Society · Scholar only 310 2007 Dipolar correlations and the dielectric permittivity of water Roberto Car · Physical review letters · Scholar only 210 2007 Single sheet functionalized graphene by oxidation and thermal expansion of graphite Roberto Car · Chemistry of materials · Scholar only 4,621 2006 Functionalized single graphene sheets derived from splitting graphite oxide Roberto Car · The journal of physical chemistry B · Scholar only 4,593 2006 Oxygen-driven unzipping of graphitic materials Roberto Car · Physical review letters · Scholar only 774 2005 Carbon Phase Diagram from Ab Initio Molecular Dynamics Roberto Car · Physical review letters · Scholar only 208 2005 Density functional theory of the electrical conductivity of molecular devices Roberto Car · Physical review letters · Scholar only 184 2005 Intermolecular dynamical charge fluctuations in water: A signature of the H-bond network Roberto Car · Physical review letters · Scholar only 204 2004 Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water Roberto Car · The Journal of chemical physics · Scholar only 207 2004 Oxygen diffusion in yttria‐stabilized zirconia: a new simulation model Roberto Car · Journal of the American Ceramic Society · Scholar only 220 2004 The role of vacancy defects and holes in the fracture of carbon nanotubes Roberto Car · Chemical Physics Letters · Scholar only 500 2003 Oxygen adsorption on graphite and nanotubes Roberto Car · The Journal of chemical physics · Scholar only 360 2002 Theory of quantum annealing of an Ising spin glass Roberto Car · Science · Scholar only 914 2001 First solvation shell of the Cu (II) aqua ion: evidence for fivefold coordination Roberto Car · Science · Scholar only 464 2000 First-principles molecular-dynamics study of the (0001) surface Roberto Car · Physical Review B · Scholar only 185 1999 Structural and electronic properties of composite BxCyNz nanotubes and heterojunctions Roberto Car · Applied Physics A · Scholar only 187 1999 Two-dimensional self-assembly of supramolecular clusters and chains Roberto Car · Physical Review Letters · Scholar only 514 1998 Frustration effects and microscopic growth mechanisms for BN nanotubes Roberto Car · Physical Review Letters · Scholar only 224 1998 Fully unconstrained approach to noncollinear magnetism: application to small Fe clusters Roberto Car · Physical review letters · Scholar only 380