Roberto Car

Q: What Schools Are Affiliated With Roberto Car

Roberto Car is affiliated with the following schools: University of Milan, Princeton University, University of Florence, International School for Advanced Studies, University of Geneva, University of California, San Francisco, Polytechnic University of Milan

Roberto Car's AcademicInfluence.com Rankings

Roberto Car

Physics

#1990

World Rank

#3002

Historical Rank

physics Degrees

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Physics

Roberto Car's Degrees

PhD Physics University of Milan

Why Is Roberto Car Influential?

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According to Wikipedia, Roberto Car is an Italian physicist and the Ralph W. Dornte *31 Professor in Chemistry at Princeton University, where he is also a faculty member in the Princeton Institute for the Science and Technology of Materials. He conducts research on the simulation of molecular dynamics phenomena.

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Roberto Car's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials (2009) (17921)
Raman spectra of graphite oxide and functionalized graphene sheets. (2008) (3822)
Single Sheet Functionalized Graphene by Oxidation and Thermal Expansion of Graphite (2007) (3192)
Functionalized single graphene sheets derived from splitting graphite oxide. (2006) (3154)
Advanced capabilities for materials modelling with Quantum ESPRESSO (2017) (2667)
Accurate and efficient method for many-body van der Waals interactions. (2012) (879)
Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics (2017) (642)
Advanced capabilities for materials modelling with Quantum ESPRESSO. (2017) (578)
Theory of Quantum Annealing of an Ising Spin Glass (2002) (495)
Oxygen-driven unzipping of graphitic materials. (2006) (486)
Quantum ESPRESSO toward the exascale. (2020) (470)
(CdSe)ZnS Core−Shell Quantum Dots: Synthesis and Characterization of a Size Series of Highly Luminescent Nanocrystallites (2009) (415)
Metastable liquid–liquid transition in a molecular model of water (2014) (402)
The role of vacancy defects and holes in the fracture of carbon nanotubes (2004) (365)
Identification of Raman defect lines as signatures of ring structures in vitreous silica (1998) (336)
Nuclear quantum effects in water. (2008) (307)
Two-Dimensional Self-Assembly of Supramolecular Clusters and Chains (1999) (303)
Report on the sixth blind test of organic crystal structure prediction methods (2016) (301)
First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination. (2001) (293)
Ab initio theory and modeling of water (2017) (281)
Electronic structure and localized states at carbon nanotube tips (1997) (276)
Electronic and structural properties of sodium clusters (1985) (253)
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water. (2014) (248)
OXYGEN ADSORPTION ON GRAPHITE AND NANOTUBES (2003) (238)
Fully Unconstrained Approach to Noncollinear Magnetism: Application to Small Fe Clusters (1998) (213)
Active Learning of Uniformly Accurate Inter-atomic Potentials for Materials Simulation (2018) (201)
Microscopic theory of atomic diffusion mechanisms in silicon (1984) (199)
Bending properties of single functionalized graphene sheets probed by atomic force microscopy. (2008) (197)
Microscopic Growth Mechanisms for Carbon Nanotubes (1997) (194)
End-to-end Symmetry Preserving Inter-atomic Potential Energy Model for Finite and Extended Systems (2018) (194)
Interface structure between silicon and its oxide by first-principles molecular dynamics (1998) (187)
Why are water-hydrophobic interfaces charged? (2008) (179)
Hydrogen bonds and van der waals forces in ice at ambient and high pressures. (2011) (177)
Three-dimensional Dirac semimetals: Design principles and predictions of new materials (2014) (172)
Structure of sulfur clusters using simulated annealing: S2 to S13 (1988) (169)
Theory of composite BxCyNz nanotube heterojunctions (1997) (155)
Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2 (1997) (152)
A Novel Technique for the Simulation of Interacting Fermion Systems (1989) (151)
Variational spherical model of small metallic particles (1981) (146)
Oxygen Diffusion in Yttria‐Stabilized Zirconia: A New Simulation Model (2005) (144)
Carbon phase diagram from ab initio molecular dynamics. (2005) (140)
Structures of small water clusters using gradient-corrected density functional theory (1993) (137)
Frustration effects and microscopic growth mechanisms for BN nanotubes (1998) (136)
Deep Potential: a general representation of a many-body potential energy surface (2017) (134)
Electronic properties of alkali trimers (1983) (130)
The structure of selenium clusters — Se3 TO Se8 (1987) (129)
A comparison of methods for the calculation of NMR chemical shifts (1999) (129)
DeePCG: Constructing coarse-grained models via deep neural networks. (2018) (120)
Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water. (2004) (119)
Combined Effects of Functional Groups, Lattice Defects, and Edges in the Infrared Spectra of Graphene Oxide (2015) (119)
Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning (2020) (118)
Density functional theory of the electrical conductivity of molecular devices. (2005) (117)
Dipolar correlations and the dielectric permittivity of water. (2007) (115)
Density functional calculations of nanoscale conductance (2007) (114)
Structural and electronic properties of composite BxCyNz nanotubes and heterojunctions (1999) (112)
First-principles molecular-dynamics study of the (0001) alpha-quartz surface (2000) (111)
Intermolecular dynamical charge fluctuations in water: a signature of the H-bond network. (2005) (109)
Origin of the High-Frequency Doublet in the Vibrational Spectrum of Vitreous SiO2 (1997) (108)
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. (2013) (108)
Photoinduced oxidation of carbon nanotubes (2003) (108)
Self-interstitials in V and Mo (2002) (108)
Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure (1997) (107)
Boron-mediated growth of long helicity-selected carbon nanotubes (1999) (105)
A microscopic model for surface-induced diamond-to-graphite transitions (1996) (103)
DYNAMICAL CHARGE TENSORS AND INFRARED SPECTRUM OF AMORPHOUS SIO2 (1997) (103)
Reliable and practical computational description of molecular crystal polymorphs (2018) (101)
Melting of Diamond at High Pressure (1990) (100)
Order-N implementation of exact exchange in extended insulating systems (2008) (98)
Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems (2009) (94)
Structurally relaxed models of the Si(001)-SiO2 interface (1996) (93)
Electronic structure at carbon nanotube tips (1999) (92)
Local structure analysis in ab initio liquid water (2015) (92)
Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations. (2011) (89)
86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy (2020) (84)
Electronic structure and reactivity of isomeric oxo-Mn(V) porphyrins: effects of spin-state crossing and pKa modulation. (2006) (84)
X-ray absorption signatures of the molecular environment in water and ice. (2009) (83)
The liquid-liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics. (2013) (82)
Enhanced thermal decomposition of nitromethane on functionalized graphene sheets: ab initio molecular dynamics simulations. (2012) (81)
Dynamic structure factor of vitreous silica from first principles: Comparison to neutron-inelastic-scattering experiments (1998) (79)
Structural and Electronic-Properties of Small Copper Clusters - a First Principles Study (1995) (79)
Thermal conductivity of crystalline quartz from classical simulations (2004) (78)
Signatures of a liquid–liquid transition in an ab initio deep neural network model for water (2020) (77)
From Colossal to Zero: Controlling the Anomalous Hall Effect in Magnetic Heusler Compounds via Berry Curvature Design (2017) (76)
Why does hydronium diffuse faster than hydroxide in liquid water (2016) (74)
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer (2018) (73)
Topological Nonsymmorphic Metals from Band Inversion (2016) (72)
Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional. (2015) (71)
Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water (2007) (71)
First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bioinorganic systems. (2003) (70)
Short- and intermediate-range structure of liquid GeSe2 (2001) (69)
Comment on 'error cancellation in the molecular dynamics method for total energy calculations' (1991) (68)
Interatomic potential for vanadium suitable for radiation damage simulations (2003) (68)
Numerical Simulation of the 1d and 2d Hubbard Models:. Fermi Liquid Behavior and its Breakdown (1988) (63)
Bipolarons in metal-metal halide solutions (1988) (60)
Temperature and Segregation Effects in Alkali-Metal Microclusters from ab initio Molecular Dynamics Simulations (1989) (60)
Proton momentum distribution in water: an open path integral molecular dynamics study. (2007) (59)
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)]. (2018) (59)
Microscopic structure of liquid GeSe2: The problem of concentration fluctuations over intermediate range distances (1998) (59)
Tunneling and delocalization effects in hydrogen bonded systems: a study in position and momentum space. (2009) (59)
STRUCTURE AND DYNAMICS OF SMALL METALLIC CLUSTERS ON AN INSULATING METAL-OXIDE SURFACE : COPPER ON MGO(100) (1999) (59)
Similarity of (Ga, Al, As) alloys and ultrathin heterostructures: Electronic properties from the empirical pseudopotential method (1980) (59)
Microscopic growth mechanisms for carbon and boron-nitride nanotubes (1999) (58)
Pressure-induced structural changes in liquid SiO2 from Ab initio simulations. (2002) (57)
Role of dipolar correlations in the infrared spectra of water and ice (2008) (55)
Closing of the Nucleotide Pocket of Kinesin-Family Motors upon Binding to Microtubules (2003) (55)
Current in open quantum systems. (2004) (55)
Equilibrium Geometries and Electronic Structures of Small Sodium Clusters (1984) (54)
Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2. (2018) (53)
Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics† (2020) (51)
First-principles string molecular dynamics: an efficient approach for finding chemical reaction pathways. (2004) (50)
Phase Diagram of a Deep Potential Water Model. (2021) (49)
Intermediate range order and bonding character in disordered network-forming systems (1999) (49)
Use of dielectric functions in the theory of dispersion forces (2005) (49)
Ab initio molecular dynamics with maximally localized Wannier functions (2003) (49)
Tuning the photoinduced O2-evolving reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+ manganese-oxo cubane complexes. (2006) (48)
Raman spectrum and polarizability of liquid water from deep neural networks. (2020) (48)
Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study (2003) (48)
Electronic band structure of SnSe (1978) (48)
On the Mechanisms of OH Radical Induced DNA-Base Damage: A Comparative Quantum Chemical and Car−Parrinello Molecular Dynamics Study† (2004) (47)
Introduction to density-functional theory and ab-initio molecular dynamics (2002) (47)
Quantum chemical evaluation of protein control over heme ligation: CO/O2 discrimination in myoglobin. (2005) (47)
The phase diagram of high-pressure superionic ice (2015) (46)
Displaced path integral formulation for the momentum distribution of quantum particles. (2010) (46)
First‐principles study of density, viscosity, and diffusion coefficients of liquid MgSiO3 at conditions of the Earth's deep mantle (2005) (46)
Energy-gap reduction in heavily doped silicon: Causes and consequences (1985) (45)
Prediction of a magnetic Weyl semimetal without spin-orbit coupling and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnAl (2018) (45)
Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice (2012) (43)
Kinetic theory of quantum transport at the nanoscale (2003) (43)
Isotope effects in liquid water via deep potential molecular dynamics (2019) (42)
Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers. (2006) (41)
Correlated Tunneling in Hydrogen Bonds (2011) (41)
Deep neural network for the dielectric response of insulators (2020) (41)
Dielectric band structure of crystals: General properties and calculations for silicon (1981) (40)
Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data. (2012) (39)
Size dependence of the conduction-electron-spin-resonance g shift in a small sodium particle: Orthogonalized standing-wave calculations (1982) (39)
The energetics of adatoms on the Si(100) surface (1992) (39)
When do short-range atomistic machine-learning models fall short? (2021) (39)
Atomic structure of carbon-induced Si(001)c(4x4) reconstruction as a Si-Si homodimer and C-Si heterodimer network (2001) (39)
Structural transitions in aluminum clusters (1990) (38)
Diffusion mechanism of Cu adatoms on a Cu(001) surface (1994) (38)
Influence of asymmetry on bias behavior of spin torque (2010) (37)
Hybrid density functional calculations of the band gap of Ga x In 1-x N (2009) (36)
Local-order metric for condensed-phase environments (2016) (35)
Comparison of structurally relaxed models of the Si(001)-SiO2 interface based on different crystalline oxide forms (1996) (35)
A classical and ab initio study of the interaction of the myosin triphosphate binding domain with ATP. (2002) (35)
Large-Scale Structure and Hyperuniformity of Amorphous Ices. (2017) (34)
The unified approach to density functional and molecular dynamics in real space (1987) (33)
Role of ligand bending in the photodissociation of O2 vs CO-heme: a time-dependent density functional study. (2003) (32)
Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions (2015) (31)
Electron pairing in dilute liquid metal-metal halide solutions (1987) (31)
Pseudopotential spin-density-functional calculation of the electronic properties of small lithium and sodium clusters (1981) (31)
Canonical Statistical Averages of Coupled Quantum-Classical Systems (1993) (31)
Searching for crystal-ice domains in amorphous ices (2018) (30)
Density functional theory: Fixing Jacob's ladder. (2016) (30)
Anisotropic adsorption of molecular assemblies on crystalline surfaces. (2006) (30)
Oxidation state changes and electron flow in enzymatic catalysis and electrocatalysis through Wannier-function analysis. (2011) (30)
Reconstruction of frozen-core all-electron orbitals from pseudo-orbitals (2001) (30)
Band alignment in molecular devices: Influence of anchoring group and metal work function (2008) (29)
Momentum distribution, vibrational dynamics and the potential of mean force in ice (2011) (29)
Simulation of electrocatalytic hydrogen production by a bioinspired catalyst anchored to a pyrite electrode. (2010) (29)
Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces (2016) (28)
Dynamics of structural relaxation upon Rydberg excitation of an impurity in an Ar crystal (1998) (28)
Quantization of the dipole moment and of the end charges in push-pull polymers. (2007) (28)
Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study. (2005) (28)
Structure and properties of polymers calculated by Ab initio molecular dynamics (1993) (28)
Controlling the nonequilibrium interlayer exchange coupling in asymmetric magnetic tunnel junctions. (2009) (28)
Ab initio molecular dynamics with a finite-temperature density functional (1994) (27)
Berry phase approach to longitudinal dipole moments of infinite chains in electronic-structure methods with local basis sets. (2007) (27)
A deep potential model with long-range electrostatic interactions. (2021) (27)
Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional. (2021) (27)
Chemistry between magnesium and multiple molecules in tris(8-hydroxyquinoline) aluminum films. (2003) (26)
Molecular dynamics study of the threshold displacement energy in vanadium (2003) (26)
Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems (2008) (25)
A Novel Scheme for Accurate Md Simulations of Large Systems (1997) (25)
Ab Initio Molecular Dynamics of Semiconductor Defects (1992) (24)
Atomic and electronic structure of Cu clusters on MgO (1998) (23)
Energetics of surface and subsurface carbon incorporation in Si(100) (2000) (22)
Strongly Non-Arrhenius Self-Interstitial Diffusion in Vanadium (2004) (22)
O(N) tight-binding molecular dynamics on massively parallel computers : an orbital decomposition approach (1996) (22)
Energy surfaces and structure of S7O (1989) (22)
Theory of electronically stimulated defect migration in semiconductors (1984) (21)
Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes. (2016) (21)
First-principles electronic structure study of Ti-PTCDA contacts (2002) (21)
Point defect dynamics in bcc metals (2004) (20)
Ab initio molecular dynamics simulation of liquid NaSn alloy (1992) (20)
Mapping potential energy surfaces. (2004) (20)
Longitudinal polarizability of long polymeric chains: quasi-one-dimensional electrostatics as the origin of slow convergence. (2004) (19)
Self-interstitial transport in vanadium (2005) (19)
Band Engineering of Dirac Semimetals Using Charge Density Waves (2020) (19)
Resolving the CO/CN ligand arrangement in CO-inactivated [FeFe] hydrogenase by first principles density functional theory calculations. (2006) (19)
Structures, Interactions, and Ferromagnetism of Fe−Carbon Nanotube Systems (2008) (19)
In situ Characterization of Nanoparticles Using Rayleigh Scattering (2017) (19)
Effects of Lanthanide Dopants on Oxygen Diffusion in Yttria‐Stabilized Zirconia (2005) (18)
Effects of cation order on the energy bands of GaAs-AlAs heterostructures (1978) (18)
Quasi-one-dimensional K-O chain in PTCDA thin films: evidence from first-principles calculations. (2007) (17)
Tunneling conductance of amine-linked alkyl chains. (2008) (17)
Orientational order of molecular assemblies on inorganic crystals. (2006) (17)
Graphitization of diamond (111) studied by first principles molecular dynamics (1996) (17)
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance. (2019) (17)
A theoretical study of biotin chemisorption on Si-SiC(001) surfaces. (2005) (17)
Homogeneous ice nucleation in an ab initio machine-learning model of water (2022) (16)
Root-growth of boron nitride nanotubes: experiments and ab initio simulations. (2018) (16)
Local-Field Effects in the Screening of Impurities in Silicon (1979) (16)
Inverse design of disordered stealthy hyperuniform spin chains (2015) (16)
The electroreduction of hydrogen on platinum(111) in acidic media (2002) (16)
Structure and electronic properties of amorphous indium phosphide from first principles (1998) (15)
Pseudopotential spin-density functional calculation of the ground state properties of Na2 and Na2+ (1980) (15)
Thermal expansion in dispersion-bound molecular crystals (2018) (15)
Theoretical studies of [FeFe]-hydrogenase: structure and infrared spectra of synthetic models. (2006) (15)
First-Principles Molecular Dynamics (2011) (15)
Quantum collision current in electronic circuits. (2005) (15)
A density functional molecular dynamics study of the bonding and stability of Mgn clusters (n=2−13) (1991) (15)
Palmer et al. reply (2016) (14)
Protonation-induced stereoisomerism in nicotine: Conformational studies using classical (AMBER) and ab initio (Car–Parrinello) molecular dynamics (2005) (14)
Designer spin systems via inverse statistical mechanics (2013) (14)
First‐principles study of Si 2p core‐level shifts at water and hydrogen covered Si(001)2×1 surfaces (1996) (14)
Theoretical Design by First Principles Molecular Dynamics of a Bioinspired Electrode-Catalyst System for Electrocatalytic Hydrogen Production from Acidified Water. (2010) (14)
Recent numerical results on the two dimensional Hubbard model (1989) (13)
Stability of two-dimensional nanostructures (1999) (13)
Molecular and solid-state (8-hydroxy-quinoline)aluminum interaction with magnesium: A first-principles study (2005) (13)
Ab-initio molecular-dynamics of liquid and amorphous semiconductors (1989) (13)
Charge transfer in partition theory. (2008) (12)
Concentration fluctuations on intermediate range distances in liquid GeSe2: The critical role of ionicity (2000) (12)
Migration of a carbon adatom on a charged single-walled carbon nanotube (2017) (12)
Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations. (2020) (12)
Kohn-Sham Master Equation Approach to Transport Through Single Molecules (2006) (11)
Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics (1998) (11)
A well-scaling natural orbital theory (2016) (11)
Variational Approach to Monte Carlo Renormalization Group. (2017) (11)
Calculation of Cluster Geometries with the Help of Hellmann-Feynman Forces (1984) (11)
Aluminum on Si(100): Growth and structure of the first layer (1994) (11)
Free energy profile along a discretized reaction path via the hyperplane constraint force and torque. (2005) (10)
Kinetic Monte Carlo study of radiation-induced segregation in model metallic alloys (2007) (10)
On the Mechanism of the Hydrogen/Platinum (111) Fuel Cell (2003) (10)
Theoretical studies of [FeFe]-hydrogenase: infrared fingerprints of the dithiol-bridging ligand in the active site. (2007) (10)
Heat transport in liquid water from first-principles and deep neural network simulations (2021) (10)
Structure of liquid GexSe1-x at the stiffness threshold composition (1998) (9)
Manifestations of metastable criticality in the long-range structure of model water glasses (2021) (9)
Microscopic local fields in dielectrics (1979) (9)
Hydrogen production by the naked active site of the di-iron hydrogenases in water. (2009) (9)
Simulation of electrons in molten salts (1989) (9)
Equilibrium Structures and Dynamical Processes in Microclusters (1987) (9)
Theory of tunneling transport in periodic chains (2009) (9)
dc conductance of molecular wires (2007) (8)
SI 2P CORE-LEVEL SHIFTS IN SMALL MOLECULES: A FIRST PRINCIPLES STUDY (1996) (8)
Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations. (2020) (8)
Minimization of the potential energy surface of Lennard-Jones clusters by quantum optimization (2005) (8)
HYDROGEN IN CRYSTALLINE AND AMORPHOUS SILICON : A FIRST PRINCIPLES MOLECULAR DYNAMICS STUDY (1991) (8)
Mechanism of H2 production by the [FeFe]H subcluster of di-iron hydrogenases: implications for abiotic catalysts. (2008) (8)
Theoretical Determination of the Vacancy Migration Energy in Silicon (1986) (7)
First-Principles Molecular Dynamics Simulations of Disordered Materials (1989) (7)
Viscosity in water from first-principles and deep-neural-network simulations (2022) (6)
Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in water (2013) (6)
Liquid-Liquid Transition in Water from First Principles. (2022) (6)
Core-level shifts in Si(001)-SiO2 systems: The value of first-principle investigations (1998) (6)
Electrocatalyst design from first principles: A hydrogen-production catalyst inspired by nature (2011) (6)
Atomic structure and bonding in liquid GaAs (1990) (5)
Many-body effects in the X-ray absorption spectra of liquid water (2022) (5)
Erratum: Intermolecular Dynamical Charge Fluctuations in Water: A Signature of the H-Bond Network [Phys. Rev. Lett. 95, 187401 (2005)] (2008) (5)
Model calculation of the size dependence of the CESR g shift in a small sodium particle (1979) (5)
Determination of the critical manifold tangent space and curvature with Monte Carlo renormalization group. (2019) (5)
Atomic Dynamics During Silicon Oxidation (2001) (5)
AB-Initio Molecular Dynamics Studies of Microclusters (1989) (4)
Electron transport with dissipation: A quantum kinetic approach (2005) (4)
Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations (2021) (4)
Energetics of substitutional carbon in hydrogenated Si(100) (2002) (4)
1.4 FIRST-PRINCIPLES MOLECULAR DYNAMICS (2005) (4)
Response to Comment [arXiv:1407.6854] on Palmer et al., Nature, 510, 385, 2014 (2014) (4)
Influence of point defects on the electronic and topological properties of monolayer WTe2 (2019) (4)
Modeling Materials by Ab-Initio Molecular Dynamics (1996) (4)
Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations. (2022) (4)
Field-like spin torque in magnetic tunnel junctions (2010) (4)
How hard spheres stack up (1997) (3)
Si(111): (2 × 1) reconstruction and surface phonons from ab-initio molecular dynamics (1991) (3)
Topological metals from band inversion (2016) (3)
Continuous-time Monte Carlo renormalization group (2020) (3)
Ab initio multi-scale modeling of ferroelectrics: The case of PbTiO3 (2022) (3)
Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model. (2016) (3)
PHONON-INDUCED ANISOTROPIC DISPERSION FORCES ON A METALLIC SUBSTRATE (2007) (3)
Reliable and Practical Computational Prediction of Molecular Crystal Polymorphs (2018) (3)
Local field corrections to binding energies of substitutional and interstitial donors in Si and Ge (1981) (3)
Forces in pseudopotential molecular calculations (1984) (3)
Density functional theory of dissipative systems (2004) (3)
Chapter 3 Ab initio Molecular Dynamics: Dynamics and Thermodynamic Properties (2006) (2)
Publisher’s Note: Density Functional Theory of the Electrical Conductivity of Molecular Devices [Phys. Rev. Lett.94, 146803 (2005)] (2005) (2)
Large-Scale Hybrid Density Functional Theory Calculations in the Condensed-Phase: \textit{Ab Initio} Molecular Dynamics in the Isobaric-Isothermal Ensemble (2016) (2)
The properties of crystalline silicon under laser irradiation (1983) (2)
Optimal factor group for nonsymmorphic space groups (1976) (2)
Charge Density Waves as a Tool for Creating Idealized (Magnetic) Topological Semimetals (2020) (2)
X-ray absorption of liquid water studied by advanced ab initio methods (2016) (2)
A model approach to modelling. (2010) (2)
Calculation of angular photoelectric spectra (1977) (2)
Hydrogen in Crystalline and Amorphous Silicon (1989) (2)
Erratum: “Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water” [J. Chem. Phys. 120, 8632 (2004)] (2006) (2)
PbTiO3 at Finite Temperature: An Ab‐initio Molecular Dynamics Study (2003) (2)
Hybrid density functional calculations of the band gap of Ga x In (2009) (2)
Orbital energetics and molecular recognition. (2006) (1)
Monte Carlo Renormalization Group for Classical Lattice Models with Quenched Disorder. (2018) (1)
Nuclear Quantum Effects in Liquid Water: A Highly Accurate \textit{ab initio} Path-Integral Molecular Dynamics Study (2014) (1)
SMART FUNCTIONAL NANOENERGETIC MATERIALS (2012) (1)
Modeling Positron-Electron Correlations in Solids (1997) (1)
The isotope-effect in the phase transition of KDP: New insights from ab initio path-integral simulations (2010) (1)
Deep neural network for Wannier function centers (2019) (1)
Quantum momentum distribution and quantum entanglement in the deep tunneling regime. (2019) (1)
Effect of disorder on spin-transfer torque in magnetic tunnel junctions (2011) (1)
Evidence for a fermionic symmetry-protected topological phase in a two-dimensional Hubbard model (2016) (1)
Erratum: Molecular dynamics study of the threshold displacement energy in vanadium [Phys. Rev. B 67, 134114 (2003)] (2004) (1)
M\"{o}bius molecules and fragile Mott insulators (2014) (1)
Electron transport in molecular devices (2006) (1)
Amorphous indium phosphide from first principles (1997) (1)
Car-Parrinello simulations of ATP hydrolysis in myosin (2003) (1)
First-principles studies of Cu clusters (1996) (1)
Occupation probabilities as variables in electronic structure theory: cooper pairing, OP-NSOFT-Cs,t, and the homogeneous electron liquid (2018) (1)
High-resolution and efficient calculation of photoelectric spectra of crystals (1978) (1)
Notes on the Hybrid Monte Carlo Method (2017) (1)
Dynamical optimization for partition theory. (2008) (1)
The x-ray absorption spectra of water and ice (2012) (1)
FIRST-PRINCIPLES MOLECULAR DYNAMICS : A TOOL FOR MICROSCOPIC MODELLING OF MATERIALS (1992) (1)
Van der Waals Interactions in Pyridine and Pyridine-like Molecular Crystals: An \textit{ab initio} Molecular Dynamics Study (2014) (1)
DYNAMICAL EFFECTS AND VACANCY MOTION IN SILICON AT HIGH TEMPERATURE (1996) (1)
Order N Implementation of Exact Exchange (2008) (1)
Effects of a water environment on the structure and H2 production of the [FeFe]H cluster of di-iron hydrogenase (2009) (0)
Correlated Electron Calculations with Hartree-Fock Scaling (2013) (0)
First-Principles Theoretical Modeling of Nanotube Growth (2001) (0)
MODEL OF THE MICROTUBULE MOTOR, NCD, WITH SWITCH 1 CLOSED AND WITH ADP BOUND AT THE NUCLEOTIDE SITE (2004) (0)
Prediction of a magnetic Weyl semimetal and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti 2 MnAl (2018) (0)
FIRST-PRINCIPLES STUDIES OF CuCLUSTERS (1996) (0)
First principles study of liquid MgSiO$_3$ at conditions of the Earth's deep mantle (2005) (0)
The molecular description of amorphous ices and the mechanism governing their pressure induced interconversion (2019) (0)
Final Technical Report for Predictive Computing for Condensed Matter (2018) (0)
From M\"{o}bius aromaticity to gapped spin liquids (2016) (0)
Structure and Dynamics of Liquid Water on Metal Oxide Surfaces (2018) (0)
Enabling Large-Scale Isobaric-Isothermal Hybrid Density Functional Theory Simulations in the Condensed Phase (2019) (0)
Positron Trapping at a Negatively Charged as Vacancy in GaAs (1994) (0)
Local Structure in~\textit{Ab Initio} Liquid Water: Signatures of Amorphous Phases (2016) (0)
The Effect of van der Waals Interactions on the Structure of Liquid Water. (2012) (0)
Bridging the momentum distribution and the potential energy surface of protons in hydrogen bonds (2010) (0)
Liquid water from first principles: The importance of exact exchange, dispersion interactions, and nuclear quantum effects (2013) (0)
A hybrid version of the SCAN functional including long-range dispersion interactions (2017) (0)
Occupation probabilities as variables in electronic structure theory: cooper pairing, OP-NSOFT-Cs,t, and the homogeneous electron liquid (2018) (0)
Ab initio molecular dynamics (2002) (0)
DEFECT STRUCTURE AND DYNAMICS IN SILICON. (1985) (0)
Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures (2014) (0)
Momentum distribution, vibrational dynamics and the potential energy surface in ice (2011) (0)
Ab initio molecular dynamics, machine learning and complex liquids (2019) (0)
Molecular Functionalization Mechanism of Hydrogenated Si Surfaces (2006) (0)
Exploring the GW Ground State-the Self-Consistent GW Approach Applied to Molecules (2014) (0)
Recent advances in Ab initio Molecular Dynamics (2015) (0)
MODEL OF THE MICROTUBULE MOTOR, NCD, WITH SWITCH 1 CLOSED AND THE ELECTRON PARAMAGNETIC RESONANCE (EPR) SPIN PROBE SSL-NANDP BOUND AT THE NUCLEOTIDE SITE (2004) (0)
Atomic and Electronic Structures of Electrode-Molecule-Electrode Systems at Zero Bias: a Periodic DFT Study (2003) (0)
Attacking the Strong and Weak Scaling Limits in Linear Scaling Hybrid Density Functional Theory (2019) (0)
Elucidating the roles of Ca plus plus and Mg plus plus in ATP hydrolysis in myosin from first principles and classical mechanical calculations (2001) (0)
Extended space Car-Parrinello molecular dynamics (2001) (0)
Short, intermediate and long range order in amorphous ices (2017) (0)
Structure of Sulfur Clusters Using Simulated Annealing: S2 to S13. (1989) (0)
Erratum: Optimal factor group for nonsymmorphic space groups (1975) (0)
Statistical models for the microstructural evolution in irradiated metals and alloys (2005) (0)
Accurate and efficient treatment of many-body van der Waals interactions: Theory and applications (2014) (0)
Strongly correlated electrons: Ground states, excited states, and transport. Final report (2018) (0)
Quantum protons in hydrogen bonds (2011) (0)
Local Environment Distribution in Ab Initio Liquid Water (2013) (0)
Theoretical Study of B_xC_yN z Nanotube Heterojunctions (1997) (0)
DNA Base Damage: A Car-Parrinello Molecular Dynamics Study of Guanine and Thymine with an OH Radical (2003) (0)
Bioinspired catalyst/electrode system for hydrogen production (2010) (0)
Reconstruction of the all-electron wavefunction from an ultrasoft pseudo-wavefunction (2001) (0)
Theory of structure and properties of hydrogenated amorphous silicon (1990) (0)
QMC study of a e^+ in a model inhomogeneous system: a test of e^+-e^- correlation functionals. (1996) (0)
New Concepts , Methods , and Techniques TH 1 Beyond the Random-Phase Approximation for Correlation (2011) (0)
The electroreduction of hydrogen on Pt(111) (2002) (0)
Density-Functional Partition Theory for Order-N Electonic-Structure and Quantum-Dynamic Computations (2009) (0)
Self-Consistent Density Functional Including Long-Range van der Waals Interactions (2013) (0)
Coherent Rayleigh-Brillouin scattering for in situ detection of nanoparticles and large molecules in gas and plasma (2016) (0)
Liquid-liquid coexistence and crystallization in supercooled ST2 water (2014) (0)
Type-II Dirac cones as unified topological origin of the exotic electronic properties of WTe$_2$ (2016) (0)
The growth of carbon and boron-nitride nanotubes: a quantum molecular dynamics study (2002) (0)
Density-functional theory of localized perturbations in solids (1997) (0)
LOCAL FIELDS IN GROUP IV SEMICONDUCTORS, MgO AND NaCl. (1979) (0)
Point defect dynamics in Vanadium(alloys) (2004) (0)
Proton momentum distributions in water: A path integral molecular dynamics study (2007) (0)
The Phase Diagram of Superionic Ice (2014) (0)
Ab-Initio Calculation of Migration Energies of Adatoms on the Si (100) Surface (1991) (0)
\textbf{Unraveling the microscopic pathway of homogeneous water crystallization at supercooled conditions from direct simulations} (2016) (0)
Efficient Oscillator-Based Approach for Polarizability and van der Waals Interactions (2013) (0)
Disordered Regions in Crystalline Silicon at High Temperatures (1985) (0)
Infrared Spectroscopy of Functionalized Graphene Sheets from First Principle Calculations (2014) (0)
Final Scientific/Technical Report (2018) (0)
Molecular Rotations, Multiscale Order, Hyperuniformity, and Signatures of Metastability during the Compression/Decompression Cycles of Amorphous Ices. (2023) (0)
AB-INITIO MOLECULAR DYNAMICS STUDIES OF MICROCLLJSTERS (1989) (0)
Ab-Initio Study of Amorphous and Liquid Carbon (1989) (0)
Erratum: dc conductance of molecular wires (Physical Review B - Condensed Matter and Materials Physics (2007) 76, (115102)) (2007) (0)
Initio Molecular Dynamics for d-Electron Systems : Liquid Copper at 1500 K PASQUARELLO (2019) (0)
Van der Waals interactions in complex materials: Beyond the pairwise approximation (2011) (0)
Molecular oxygen adsorption on graphene and carbon nanotubes (2001) (0)
Stability of symmetry required 2D topological insulators: ab-inito calculations of point defects in monolayer WTe 2 (2018) (0)
A favorably-scaling natural-orbital functional theory based on higher-order occupation probabilities (2013) (0)
PHonon User ’ s Guide (0)
Ab initio study of near-edge x-ray absorption fine structure of hexagonal ice and liquid water (2007) (0)
Biotin chemisorption on clean and hydroxylated Si-SiC(001) surfaces (2005) (0)
First-principles study of microscopic models of the Si(001)-SiO2 interface. (1995) (0)
DeePMD-kit v2: A software package for Deep Potential models (2023) (0)
Quantum ESPRESSO at the exascale (2020) (0)
Tunneling Transport through Long Molecular Chains (2008) (0)
{\it Ab-inito} liquid water with hybrid functionals and dispersion interactions (2012) (0)
Active Learning of Uniformly Accurate Deep Potential Models for Multicomponent Systems (2019) (0)
Ab-initio simulations of liquid water: dielectric and hydrophobic effects (2005) (0)
LOCAL FIELD EFFECTS IN THE SCREENING OF A POINT CHARGE IMPURITY IN SILICON. (1979) (0)
Monte Carlo Renormalization Group for Systems with Quenched Disorder (2019) (0)
Properties of Liquid As: A First Principles Calculation (1988) (0)
Ab initio molecular dynamics simulation of ATP hydrolysis in myosin (2003) (0)
H-bonding network and the far Infrared spectrum of liquid water (2005) (0)
6 Atomic Dynamics During Silicon Oxidation (0)
The Role of Anharmonicity and Nuclear Quantum Effects in the Pyridine Molecular Crystal: An \textit{ab initio} Molecular Dynamics Study (2016) (0)
The isotope effect in the ferroelectric phase transition of KDP using {\it ab-initio} path intergal simulations (2006) (0)
Nuclear momentum distribution and potential energy surface in hexagonal ice (2011) (0)
From ab initio onwards. Interview by Fabio Pulizzi. (2010) (0)
The Structure, Density, and Local Environment Distribution in \emph{Ab Initio} Liquid Water (2014) (0)
Fernbach award (2009) (0)
Examining the transition state myosin-ATP complex with classical and Car-Parrinello molecular dynamics simulations (2002) (0)
Car-Parrinello molecular dynamics applied to the ATP hydrolysis reaction in myosin (2001) (0)
First-principles study of the excited-state properties of Tryptophan in water (2005) (0)
Electronic Properties of Surfaces and Interfaces with Self-Consistent van der Waals Density Functional (2014) (0)
Thermodynamic properties and phase diagram of silicon from first-principles (1995) (0)
An Efficient Real-Space Implementation of the van der Waals Energy and Analytical Forces in Plane-Wave Ab Initio Molecular Dynamics (2011) (0)
Electronic and Atomic Structure of Semiconductors and of High- Temperature Superconductors (1993) (0)
Atomic structure and hyperfine spectrum of Pb-type defects at Si-Sio(2) interfaces: An ab-initio investigation (2000) (0)
CMCSN: Structure and dynamics of water and aqueous solutions in materials science (2016) (0)
Bulk and thin-layer ferroelectricity in PbTiO 3 via ab-initio molecular dynamics. (2004) (0)
ELECTRONIC CONTROL OF STEREOSELECTIVITY. PART 7. STEREOSPECIFICITY OF N-METHYLTRIAZOLINEDIONE CYCLOADDITION TO TRICYCLO(5,2,1,0(2,6))DECA-2,5-DIENE, TRICYCLO(5,2,1,0(2,6)DECA-2,5,8-TRIENE, AND TRICYCLO(5,2,2,0(2,6)UNDECA-2,5,8-TRIENE (1981) (0)
CCDC 1455503: Experimental Crystal Structure Determination (2016) (0)
X-ray absorption spectra of ice and water: a first principles study with the GW method (2009) (0)
First-Principles Molecular Crystal Structure Prediction: The Importance of Collective van der Waals Interactions and Free Energies (2017) (0)
Design and Processing of Electret Structures (2009) (0)
How do hybrid functionals, dispersion interactions and quantum nuclei affect the structure of liquid water? (2011) (0)
Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point (2023) (0)
Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems. (2022) (0)
QE: Quantum opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization (2018) (0)
First-principles study of molten MgSiO3 in Earth's lower mantle (2006) (0)
DC conductance of long molecular chains (2007) (0)
First-principles modeling of hard and soft matter (2013) (0)
X-ray absorption of liquid water studied by advanced \textit{ab initio} methods (2016) (0)
\textbf{A new graph-matching-based algorithm to study dynamical processes} (2016) (0)
Sum Frequency Generation Spectroscopy of Ice/Air and Water/Air Interfaces from Ab Initio Deep Potential Molecular Dynamics (2020) (0)
Theoretical studies of biotin chemisorption on clean and hydroxilated silicon terminated Si-SiC(001) surfaces (2005) (0)
Electronic Properties of Polarizable Systems with Self-Consistent Interatomic van der Waals Density Functional (2015) (0)
Ab Initio Generalized Langevin Equations (2022) (0)
An interdisciplinary approach to solid-state physics (2021) (0)
Designing machine learning models of water and aqueous electrolyte solutions (2020) (0)
Supporting Information of Root-Growth of Boron Nitride Nanotubes: Experiments and Ab Initio Simulations (2018) (0)
Ab-Initio Molecular Dynamics Simulation of Alkali-Metal Microclusters (1989) (0)
A Dynamical Approach to Electron Transport (2003) (0)
Proton harmonic motion in ice (2010) (0)
Long-range structure in simulations of glassy water exhibits evidence of metastable criticality (2021) (0)
Theoretical Research Program on Bio-inspired Inorganic Hydrogen Generating Catalysts and Electrodes (2014) (0)
\textit{In Situ} Characterization of Nanostructures Using Rayleigh Scattering (2016) (0)

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