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List of works by Roberto Car

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

scientific article published on 21 September 2020

A classical and ab initio study of the interaction of the myosin triphosphate binding domain with ATP.

scientific article published on February 2002

A microscopic model for surface-induced diamond-to-graphite transitions

scientific article published in Nature

A theoretical study of biotin chemisorption on Si-SiC(001) surfaces.

scientific article published in July 2005

A well-scaling natural orbital theory ⬇️

scientific article (publication date: 15 November 2016)

Ab initio calculation of properties of carbon in the amorphous and liquid states

scientific article

Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K.

scientific article

Ab initio molecular dynamics study of first-order phase transitions: melting of silicon

scientific article published in March 1995

Ab initio studies on high pressure phases of ice.

scientific article

Ab initio studies on the structural and dynamical properties of ice.

scientific article

Ab initio study of positron trapping at a vacancy in GaAs

scientific article published in May 1994

Ab initio theory and modeling of water

scientific article published on 25 September 2017

Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations

scientific article published in October 1994

Accurate and Efficient Method for Many-Body van der Waals Interactions ⬇️

scientific article published on June 7, 2012

Adsorption of Al on Si(100): A surface polymerization reaction

scientific article

Advanced capabilities for materials modelling with Quantum ESPRESSO.

scientific article

Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties

scientific article

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions. ⬇️

scientific article published on 27 October 2015

Anisotropic adsorption of molecular assemblies on crystalline surfaces

scientific article published in August 2006

Atomic structure and bonding in liquid GaAs from Iab-initioP molecular dynamics

scientific article

Auxiliary-field quantum Monte Carlo calculations for systems with long-range repulsive interactions

scientific article

Bending properties of single functionalized graphene sheets probed by atomic force microscopy

scientific article

Berry phase approach to longitudinal dipole moments of infinite chains in electronic-structure methods with local basis sets

scientific article published in June 2007

Binding and diffusion of a Si adatom on the Si(100) surface

scientific article

Bonding and disorder in liquid silicon

scientific article

Boron-Mediated Growth of Long Helicity-Selected Carbon Nanotubes

Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water.

scientific article published in May 2004

Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials

scientific article

Carbon phase diagram from ab initio molecular dynamics

scientific article

Carbon: The nature of the liquid state

scientific article

Charge transfer in partition theory

scientific article published in March 2009

Chemistry between magnesium and multiple molecules in tris(8-hydroxyquinoline) aluminum films

scientific article

Closing of the Nucleotide Pocket of Kinesin-Family Motors upon Binding to Microtubules ⬇️

scientific article published on May 2, 2003

Comment on "The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water" [I and II: J. Chem. Phys. 135, 134503 (2011); J. Chem. Phys. 138, 214504 (2013)].

scientific article published in April 2018

Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation

scientific article

Controlling the nonequilibrium interlayer exchange coupling in asymmetric magnetic tunnel junctions

scientific article published on 31 July 2009

Current in open quantum systems

scientific article published on 13 October 2004

Dangling bond defects at Si-SiO2 interfaces: atomic structure of the P(b1) center

scientific article published in September 2000

DeePCG: Constructing coarse-grained models via deep neural networks

scientific article published on 01 July 2018

DeePMD-kit v2: A software package for deep potential models

scientific article published on 01 August 2023

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

scientific article

Deep neural network for the dielectric response of insulators

scientific article published on 22 July 2020

Density functional theory of the electrical conductivity of molecular devices

scientific article published on 13 April 2005

Density functional theory: Fixing Jacob's ladder

scientific article published in August 2016

Determination of the critical manifold tangent space and curvature with Monte Carlo renormalization group

scientific article published on 01 August 2019

Dipolar correlations and the dielectric permittivity of water

scientific article published on 13 June 2007

Displaced path integral formulation for the momentum distribution of quantum particles

scientific article published on 9 September 2010

Dynamical optimization for partition theory

scientific article published on 28 December 2007

Electronic and structural properties of sodium clusters

scientific article

Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional

scientific article published on 27 April 2015

Electronic structure and reactivity of isomeric oxo-Mn(V) porphyrins: effects of spin-state crossing and pKa modulation

scientific article published in May 2006

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance

scientific article published on 11 February 2020

End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems ⬇️

Enhanced thermal decomposition of nitromethane on functionalized graphene sheets: ab initio molecular dynamics simulations.

scientific article published on 12 November 2012

Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations

scientific article

Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model. ⬇️

scientific article published on 25 August 2016

First principles study of photoelectron spectra of Cun- clusters

scientific article published in September 1995

First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination.

scientific article

First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bioinorganic systems.

scientific article published in April 2004

First-principles calculations of self-diffusion constants in silicon.

scientific article published in April 1993

First-principles free-energy calculations on condensed-matter systems: Lattice vacancy in silicon

scientific article published in April 1996

First-principles molecular-dynamics study of the (0001)α−quartzsurface

article

First-principles string molecular dynamics: an efficient approach for finding chemical reaction pathways

scientific article published in August 2004

First-principles study of density, viscosity, and diffusion coefficients of liquid MgSiO3 at conditions of the Earth's deep mantle

scientific article

First-principles study of excitonic self-trapping in diamond

scientific article published in October 1995

Free energy profile along a discretized reaction path via the hyperplane constraint force and torque

scientific article published in March 2005

From ab initio onwards. Interview by Fabio Pulizzi

scientific article published in September 2010

Functionalized single graphene sheets derived from splitting graphite oxide

scientific article published in May 2006

Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids.

scientific article published in January 1996

Green's-matrix calculation of total energies of point defects in silicon

scientific article

How hard spheres stack up

scientific article published in Nature

Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations

scientific article published on 27 October 2020

Hydrogen bonds and van der waals forces in ice at ambient and high pressures

scientific article published on 25 October 2011

Hydrogen production by the naked active site of the di-iron hydrogenases in water

scientific article published in October 2009

Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water

scholarly article

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

scientific article published on 12 March 2018

Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics

scientific article

In situ Characterization of Nanoparticles Using Rayleigh Scattering.

scientific article

Interatomic potential for vanadium suitable for radiation damage simulations

Interface structure between silicon and its oxide by first-principles molecular dynamics

scientific article published in Nature

Intermolecular dynamical charge fluctuations in water: a signature of the H-bond network

scientific article published on 25 October 2005

Interpretation of photoelectron spectra in Cun - clusters including thermal and final-state effects: The case of Cu7 -

scientific article published in September 1996

Isotope effects in liquid water via deep potential molecular dynamics

scientific article published on 15 October 2019

Kinetic Monte Carlo study of radiation-induced segregation in model metallic alloys

Large-Scale Structure and Hyperuniformity of Amorphous Ices

scientific article published on 29 September 2017

Liquid arsenic: Comparison of ab initio and pair-potential predictions of molecular structure

scientific article

Localization, hopping, and diffusion of electrons in molten salts

scientific article

Longitudinal polarizability of long polymeric chains: quasi-one-dimensional electrostatics as the origin of slow convergence

scientific article published in April 2005

Low- and high-temperature phases of a Pb monolayer on Ge(111) from ab initio molecular dynamics

scientific article published in November 1994

Mapping potential energy surfaces

scientific article published in July 2004

Mechanism of H2 production by the [FeFe]H subcluster of di-iron hydrogenases: implications for abiotic catalysts

scientific article published in October 2008

Melting of diamond at high pressure

scientific article

Metastable liquid-liquid transition in a molecular model of water

scientific article published in June 2014

Microscopic Growth Mechanisms for Carbon Nanotubes

scientific article published in January 1997

Microscopic theory of impurity-defect reactions and impurity diffusion in silicon

scientific article

Minimization of the potential energy surface of Lennard–Jones clusters by quantum optimization

Model of vitreous SiO2 generated by an ab initio molecular-dynamics quench from the melt

scientific article published in November 1995

Monte Carlo Renormalization Group for Classical Lattice Models with Quenched Disorder

scientific article published on 01 November 2020

Mula, Car, and Pantelides reply

scientific article

Möbius molecules and fragile Mott insulators ⬇️

scientific article published on 23 December 2014

Nitrogen Incorporation atSi(001)−SiO2Interfaces: Relation between N1sCore-Level Shifts and Microscopic Structure

scientific article published in Physical Review Letters

Nitrogen and potential n-type dopants in diamond

scientific article

Nuclear quantum effects in water

scientific article published in July 2008

On the Mechanisms of OH Radical Induced DNA-Base Damage: A Comparative Quantum Chemical and Car−Parrinello Molecular Dynamics Study†

article by Yudong Wu et al published April 2004 in Journal of Physical Chemistry A

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

scientific article

Orbital energetics and molecular recognition

scientific article published in April 2006

Orbital formulation for electronic-structure calculations with linear system-size scaling

scientific article published in April 1993

Orientational order of molecular assemblies on inorganic crystals

scientific article published on 4 January 2006

Origin of the High-Frequency Doublet in the Vibrational Spectrum of Vitreous SiO2

scientific article published in March 1997

Oxidation State Changes and Electron Flow in Enzymatic Catalysis and Electrocatalysis through Wannier‐Function Analysis ⬇️

scientific article published on September 9, 2011

Oxygen tolerance of an in silico -designed bioinspired hydrogen-evolving catalyst in water ⬇️

scientific article published on January 22, 2013

Oxygen-driven unzipping of graphitic materials

scientific article published on 2 May 2006

Palmer et al. reply

scientific article published in March 2016

Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes

scientific article published in December 2016

Phase Diagram of a Deep Potential Water Model

scientific article published on 09 June 2021

Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations

scientific article published on 01 May 2020

Point defect dynamics in bcc metals

scholarly article in Physical Review B, vol. 71 no. 6, February 2005

Prediction of a magnetic Weyl semimetal without spin-orbit coupling and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnAl

scholarly article in Physical Review B, vol. 97 no. 6, February 2018

Pressure-induced structural changes in liquid SiO2 from Ab initio simulations.

scientific article published on 25 November 2002

Proton diffusion in crystalline silicon

scientific article

Proton momentum distribution in water: an open path integral molecular dynamics study.

scientific article published in June 2007

Protonation-induced stereoisomerism in nicotine: conformational studies using classical (AMBER) and ab initio (Car-Parrinello) molecular dynamics

scientific article published in January 2005

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

2009 scientific article

Quantization of the dipole moment and of the end charges in push-pull polymers

scientific article published in November 2007

Quantum ESPRESSO toward the exascale

scientific article published on 01 April 2020

Quantum chemical evaluation of protein control over heme ligation: CO/O2 discrimination in myoglobin

scientific article published in February 2005

Quantum collision current in electronic circuits

scientific article published in September 2005

Quantum momentum distribution and quantum entanglement in the deep tunneling regime

scientific article published on 01 January 2020

Quasi-one-dimensional K-O chain in PTCDA thin films: evidence from first-principles calculations

scientific article published on 22 January 2007

Raman spectra of graphite oxide and functionalized graphene sheets

scientific article published on 22 December 2007

Raman spectrum and polarizability of liquid water from deep neural networks

scientific article published on 07 May 2020

Reliable and practical computational description of molecular crystal polymorphs

scientific article published on 11 January 2019

Report on the sixth blind test of organic crystal structure prediction methods

scientific article

Resolving the CO/CN ligand arrangement in CO-inactivated [FeFe] hydrogenase by first principles density functional theory calculations

scientific article published in July 2006

Role of electron-hole interactions in the optical spectra of metals

scientific article

Role of ligand bending in the photodissociation of O2 vs CO-heme: a time-dependent density functional study

scientific article published in December 2003

Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study

scientific article published in October 2005

Root-growth of boron nitride nanotubes: experiments and ab initio simulations

scientific article published on 21 September 2018

Self-interstitial transport in vanadium

Si 2p core-level shifts at the Si(001)-SiO2 interface: A first-principles study.

scientific article published in February 1995

Signatures of a liquid-liquid transition in an ab initio deep neural network model for water

scientific article published on 02 October 2020

Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations

scientific article published on September 16, 2011

Simulation of electrocatalytic hydrogen production by a bioinspired catalyst anchored to a pyrite electrode

scientific article published in June 2010

Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data

scientific article

Spherosiloxane H8Si8O12 clusters on Si(001): First-principles calculation of Si 2p core-level shifts.

scientific article published in July 1996

Strongly non-Arrhenius self-interstitial diffusion in vanadium

scholarly article in Physical Review B, vol. 70 no. 6, August 2004

Structural and electronic properties of amorphous carbon

scientific article

Structural and electronic properties of liquid and amorphous SiO2: An ab initio molecular dynamics study

scientific article published in June 1995

Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study

scientific article

Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular dynamics study

scientific article

Structural, electronic, and vibrational properties of Si(111)-2 x 1 from ab initio molecular dynamics

scientific article

Structure of hydrogenated amorphous silicon from ab initio molecular dynamics

scientific article

Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO

scientific article published on 12 November 2018

Structure, electronic properties, and defects of amorphous gallium arsenide

scientific article

Structure, growth, and bonding nature of Mg clusters

scientific article

Surface phonons and dipole activity of Si(111)2 x 1 from ab initio calculations

scientific article

Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers

scientific article published in December 2006

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water. ⬇️

scientific article published in August 2014

The liquid-liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics

scientific article published in January 2013

The phase diagram of high-pressure superionic ice.

scientific article

The role of vacancy defects and holes in the fracture of carbon nanotubes

scientific article published in June 2004

Theoretical Design by First Principles Molecular Dynamics of a Bioinspired Electrode-Catalyst System for Electrocatalytic Hydrogen Production from Acidified Water

scientific article published in November 2010

Theoretical studies of [FeFe]-hydrogenase: infrared fingerprints of the dithiol-bridging ligand in the active site

scientific article published on 26 January 2007

Theoretical studies of [FeFe]-hydrogenase: structure and infrared spectra of synthetic models

scientific article published in April 2006

Theoretical study of SiH3-defect stability and formation on the H-saturated Si(100)1 x 1 surface

scientific article

Theory of Si 2p core-level shifts at the Si(001)-SiO2 interface.

scientific article published in April 1996

Theory of quantum annealing of an Ising spin glass

scientific article

Thermal expansion of c-Si via ab initio molecular dynamics

scientific article

Three-dimensional Dirac semimetals: Design principles and predictions of new materials ⬇️

article by Q. D. Gibson et al published 22 May 2015 in Physical Review B

Tuning the photoinduced O2-evolving reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+ manganese-oxo cubane complexes

scientific article published in January 2006

Tunneling and delocalization effects in hydrogen bonded systems: a study in position and momentum space

scientific article published in May 2009

Tunneling conductance of amine-linked alkyl chains

scientific article published on 20 May 2008

Unified Approach for Molecular Dynamics and Density-Functional Theory

scientific article

Variational Approach to Monte Carlo Renormalization Group

scientific article published on 28 November 2017

Why are water-hydrophobic interfaces charged?

scientific article published in March 2008

X-Ray Absorption Signatures of the Molecular Environment in Water and Ice ⬇️

scientific article published on June 30, 2010

beta -phase of Pb on Ge(111): The competing roles of electronic bonding and thermal fluctuations

scientific article

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