Roberto Car - Publications

Affiliations: 
Chemistry Princeton University, Princeton, NJ 
Area:
atomistic and the electronic structure and dynamics in materials
Website:
http://chemistry.princeton.edu/faculty/car

241 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Gartner TE, Zhang L, Piaggi PM, Car R, Panagiotopoulos AZ, Debenedetti PG. Signatures of a liquid-liquid transition in an ab initio deep neural network model for water. Proceedings of the National Academy of Sciences of the United States of America. PMID 33008883 DOI: 10.1073/pnas.2015440117  0.92
2020 Piaggi PM, Car R. Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations. The Journal of Chemical Physics. 152: 204116. PMID 32486691 DOI: 10.1063/5.0011140  0.92
2020 Sommers GM, Calegari Andrade MF, Zhang L, Wang H, Car R. Raman spectrum and polarizability of liquid water from deep neural networks. Physical Chemistry Chemical Physics : Pccp. 22: 10592-10602. PMID 32377657 DOI: 10.1039/d0cp01893g  0.88
2020 Giannozzi P, Baseggio O, Bonfà P, Brunato D, Car R, Carnimeo I, Cavazzoni C, de Gironcoli S, Delugas P, Ferrari Ruffino F, Ferretti A, Marzari N, Timrov I, Urru A, Baroni S. Quantum ESPRESSO toward the exascale. The Journal of Chemical Physics. 152: 154105. PMID 32321275 DOI: 10.1063/5.0005082  0.48
2020 Ko HY, Jia J, Santra B, Wu X, Car R, DiStasio RA. Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics I: Theory, Algorithm, and Performance. Journal of Chemical Theory and Computation. PMID 32045232 DOI: 10.1021/acs.jctc.9b01167  1
2020 Wu Y, Car R. Quantum momentum distribution and quantum entanglement in the deep tunneling regime. The Journal of Chemical Physics. 152: 024106. PMID 31941303 DOI: 10.1063/1.5133053  1
2019 Wu Y, Car R. Determination of the critical manifold tangent space and curvature with Monte Carlo renormalization group. Physical Review. E. 100: 022138. PMID 31574704 DOI: 10.1103/PhysRevE.100.022138  1
2019 Hoja J, Ko HY, Neumann MA, Car R, DiStasio RA, Tkatchenko A. Reliable and practical computational description of molecular crystal polymorphs. Science Advances. 5: eaau3338. PMID 30746448 DOI: 10.1126/sciadv.aau3338  0.96
2018 Calegari Andrade MF, Ko HY, Car R, Selloni A. Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO. The Journal of Physical Chemistry Letters. PMID 30388372 DOI: 10.1021/acs.jpclett.8b03103  1
2018 Santra B, Ko HY, Yeh YW, Martelli F, Kaganovich I, Raitses Y, Car R. Root-growth of boron nitride nanotubes: experiments and ab initio simulations. Nanoscale. PMID 30239542 DOI: 10.1039/c8nr06217j  0.96
2018 Zhang L, Han J, Wang H, Car R, E W. DeePCG: Constructing coarse-grained models via deep neural networks. The Journal of Chemical Physics. 149: 034101. PMID 30037247 DOI: 10.1063/1.5027645  0.88
2018 Zhang L, Han J, Wang H, Car R, E W. Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics. Physical Review Letters. 120: 143001. PMID 29694129 DOI: 10.1103/PhysRevLett.120.143001  0.88
2018 Palmer JC, Haji-Akbari A, Singh RS, Martelli F, Car R, Panagiotopoulos AZ, Debenedetti PG. 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)]. The Journal of Chemical Physics. 148: 137101. PMID 29626877 DOI: 10.1063/1.5029463  0.72
2018 Chen M, Zheng L, Santra B, Ko HY, DiStasio RA, Klein ML, Car R, Wu X. Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer. Nature Chemistry. PMID 29531374 DOI: 10.1038/s41557-018-0010-2  1
2017 Martelli F, Torquato S, Giovambattista N, Car R. Large-Scale Structure and Hyperuniformity of Amorphous Ices. Physical Review Letters. 119: 136002. PMID 29341697 DOI: 10.1103/PhysRevLett.119.136002  0.6
2017 Wu Y, Car R. Variational Approach to Monte Carlo Renormalization Group. Physical Review Letters. 119: 220602. PMID 29286777 DOI: 10.1103/PhysRevLett.119.220602  1
2017 Chen M, Ko HY, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R, Klein ML, Perdew JP, Wu X. Ab initio theory and modeling of water. Proceedings of the National Academy of Sciences of the United States of America. PMID 28973868 DOI: 10.1073/pnas.1712499114  1
2017 Andreussi O, Brumme T, Bunau O, Buongiorno Nardelli M, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, Colonna N, Carnimeo I, Dal Corso A, de Gironcoli S, Delugas P, DiStasio R, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 28952966 DOI: 10.1088/1361-648X/aa8f79  1
2017 Santra B, Shneider MN, Car R. In situ Characterization of Nanoparticles Using Rayleigh Scattering. Scientific Reports. 7: 40230. PMID 28071715 DOI: 10.1038/srep40230  0.96
2016 Blood-Forsythe MA, Markovich T, DiStasio RA, Car R, Aspuru-Guzik A. Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions. Chemical Science. 7: 1712-1728. PMID 29899903 DOI: 10.1039/c5sc03234b  0.96
2016 Mo Y, Tian G, Car R, Staroverov VN, Scuseria GE, Tao J. Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes. The Journal of Chemical Physics. 145: 234306. PMID 28010100 DOI: 10.1063/1.4971853  0.36
2016 Gebauer R, Cohen MH, Car R. A well-scaling natural orbital theory. Proceedings of the National Academy of Sciences of the United States of America. PMID 27803328 DOI: 10.1073/pnas.1615729113  0.72
2016 Chen CC, Muechler L, Car R, Neupert T, Maciejko J. Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model. Physical Review Letters. 117: 096405. PMID 27610869 DOI: 10.1103/PhysRevLett.117.096405  1
2016 Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, et al. Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 439-59. PMID 27484368 DOI: 10.1107/S2052520616007447  1
2016 Palmer JC, Martelli F, Liu Y, Car R, Panagiotopoulos AZ, Debenedetti PG. Palmer et al. reply. Nature. 531: E2-3. PMID 26961661 DOI: 10.1038/nature16540  1
2016 Chertkov E, Distasio RA, Zhang G, Car R, Torquato S. Inverse design of disordered stealthy hyperuniform spin chains Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/PhysRevB.93.064201  1
2016 Blood-Forsythe MA, Markovich T, DiStasio RA, Car R, Aspuru-Guzik A. Analytical nuclear gradients for the range-separated many-body DiSpersion model of noncovalent interactions Chemical Science. 7: 1712-1728. DOI: 10.1039/c5sc03234b  1
2015 Sun J, Clark BK, Torquato S, Car R. The phase diagram of high-pressure superionic ice. Nature Communications. 6: 8156. PMID 26315260 DOI: 10.1038/ncomms9156  1
2015 Ferri N, DiStasio RA, Ambrosetti A, Car R, Tkatchenko A. Electronic properties of molecules and surfaces with a self-consistent interatomic van der waals density functional. Physical Review Letters. 114: 176802. PMID 25978248 DOI: 10.1103/PhysRevLett.114.176802  1
2015 Gibson QD, Schoop LM, Muechler L, Xie LS, Hirschberger M, Ong NP, Car R, Cava RJ. Three-dimensional Dirac semimetals: Design principles and predictions of new materials Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/PhysRevB.91.205128  1
2015 Santra B, DiStasio RA, Martelli F, Car R. Local structure analysis in ab initio liquid water Molecular Physics. DOI: 10.1080/00268976.2015.1058432  1
2015 Zhang C, Dabbs DM, Liu LM, Aksay IA, Car R, Selloni A. Combined Effects of Functional Groups, Lattice Defects, and Edges in the Infrared Spectra of Graphene Oxide Journal of Physical Chemistry C. 119: 18167-18176. DOI: 10.1021/acs.jpcc.5b02727  1
2014 DiStasio RA, Santra B, Li Z, Wu X, Car R. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water. The Journal of Chemical Physics. 141: 084502. PMID 25173016 DOI: 10.1063/1.4893377  1
2014 Palmer JC, Martelli F, Liu Y, Car R, Panagiotopoulos AZ, Debenedetti PG. Metastable liquid-liquid transition in a molecular model of water. Nature. 510: 385-8. PMID 24943954 DOI: 10.1038/nature13405  1
2014 Muechler L, Maciejko J, Neupert T, Car R. Möbius molecules and fragile Mott insulators Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/PhysRevB.90.245142  1
2013 Palmer JC, Car R, Debenedetti PG. The liquid-liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics. Faraday Discussions. 167: 77-94. PMID 24640486 DOI: 10.1039/c3fd00074e  1
2013 Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M. On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. The Journal of Chemical Physics. 139: 154702. PMID 24160528 DOI: 10.1063/1.4824481  1
2013 Sit PH, Car R, Cohen MH, Selloni A. Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in water. Proceedings of the National Academy of Sciences of the United States of America. 110: 2017-22. PMID 23341607 DOI: 10.1073/pnas.1215149110  1
2013 Marcotte E, Distasio RA, Stillinger FH, Torquato S. Designer spin systems via inverse statistical mechanics. II. Ground-state enumeration and classification Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/PhysRevB.88.184432  0.32
2012 Liu LM, Car R, Selloni A, Dabbs DM, Aksay IA, Yetter RA. Enhanced thermal decomposition of nitromethane on functionalized graphene sheets: ab initio molecular dynamics simulations. Journal of the American Chemical Society. 134: 19011-6. PMID 23101732 DOI: 10.1021/ja3058277  1
2012 Tkatchenko A, DiStasio RA, Car R, Scheffler M. Accurate and efficient method for many-body van der Waals interactions. Physical Review Letters. 108: 236402. PMID 23003978 DOI: 10.1103/PhysRevLett.108.236402  1
2012 Flammini D, Pietropaolo A, Senesi R, Andreani C, McBride F, Hodgson A, Adams MA, Lin L, Car R. Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data. The Journal of Chemical Physics. 136: 024504. PMID 22260600 DOI: 10.1063/1.3675838  1
2012 Kong L, Wu X, Car R. Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/PhysRevB.86.134203  1
2011 Santra B, Klimeš J, Alfè D, Tkatchenko A, Slater B, Michaelides A, Car R, Scheffler M. Hydrogen bonds and van der waals forces in ice at ambient and high pressures. Physical Review Letters. 107: 185701. PMID 22107644 DOI: 10.1103/PhysRevLett.107.185701  1
2011 Sit PH, Car R, Cohen MH, Selloni A. Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations. Inorganic Chemistry. 50: 10259-67. PMID 21923086 DOI: 10.1021/ic2013107  1
2011 Sit PH, Zipoli F, Chen J, Car R, Cohen MH, Selloni A. Oxidation state changes and electron flow in enzymatic catalysis and electrocatalysis through Wannier-function analysis. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 12136-43. PMID 21905140 DOI: 10.1002/chem.201101916  1
2011 Lin L, Morrone JA, Car R, Parrinello M. Momentum distribution, vibrational dynamics, and the potential of mean force in ice Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.220302  1
2011 Tang YH, Kioussis N, Kalitsov A, Car R. Effect of disorder on spin-transfer torque in magnetic tunnel junctions Journal of Applied Physics. 109. DOI: 10.1063/1.3565396  1
2011 Zipoli F, Car R, Cohen MH, Selloni A. Electrocatalyst design from first principles: A hydrogen-production catalyst inspired by nature Catalysis Today. 165: 160-170. DOI: 10.1016/j.cattod.2010.12.030  1
2011 Lin L, Morrone JA, Car R. Correlated Tunneling in Hydrogen Bonds Journal of Statistical Physics. 145: 365-384. DOI: 10.1007/s10955-011-0320-x  1
2010 Zipoli F, Car R, Cohen MH, Selloni A. Theoretical Design by First Principles Molecular Dynamics of a Bioinspired Electrode-Catalyst System for Electrocatalytic Hydrogen Production from Acidified Water. Journal of Chemical Theory and Computation. 6: 3490-502. PMID 26617099 DOI: 10.1021/ct100319b  1
2010 Lin L, Morrone JA, Car R, Parrinello M. Displaced path integral formulation for the momentum distribution of quantum particles. Physical Review Letters. 105: 110602. PMID 20867559 DOI: 10.1103/PhysRevLett.105.110602  1
2010 Chen W, Wu X, Car R. X-ray absorption signatures of the molecular environment in water and ice. Physical Review Letters. 105: 017802. PMID 20867480 DOI: 10.1103/PhysRevLett.105.017802  1
2010 Zipoli F, Car R, Cohen MH, Selloni A. Simulation of electrocatalytic hydrogen production by a bioinspired catalyst anchored to a pyrite electrode. Journal of the American Chemical Society. 132: 8593-601. PMID 20521790 DOI: 10.1021/ja910694p  1
2010 Tang YH, Kioussis N, Kalitsov A, Butler WH, Car R. Influence of asymmetry on bias behavior of spin torque Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.054437  1
2010 Tang YH, Kioussis N, Kalitsov A, Butler WH, Car R. Field-like spin torque in magnetic tunnel junctions Journal of Physics: Conference Series. 200. DOI: 10.1088/1742-6596/200/6/062033  1
2010 Zipoli F, Car R, Cohen MH, Selloni A. Theoretical design by first principles molecular dynamics of a bioinspired electrode-catalyst system for electrocatalytic hydrogen production from acidified water Journal of Chemical Theory and Computation. 6: 3490-3502. DOI: 10.1021/ct100319b  1
2010 Zipoli F, Cohen MH, Car R, Selloni A. Bioinspired catalyst/electrode system for hydrogen production Acs National Meeting Book of Abstracts 1
2009 Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 395502. PMID 21832390 DOI: 10.1088/0953-8984/21/39/395502  1
2009 Tang YH, Kioussis N, Kalitsov A, Butler WH, Car R. Controlling the nonequilibrium interlayer exchange coupling in asymmetric magnetic tunnel junctions. Physical Review Letters. 103: 057206. PMID 19792533 DOI: 10.1103/PhysRevLett.103.057206  1
2009 Zipoli F, Car R, Cohen MH, Selloni A. Hydrogen production by the naked active site of the di-iron hydrogenases in water. The Journal of Physical Chemistry. B. 113: 13096-106. PMID 19737003 DOI: 10.1021/jp9059328  1
2009 Morrone JA, Lin L, Car R. Tunneling and delocalization effects in hydrogen bonded systems: a study in position and momentum space. The Journal of Chemical Physics. 130: 204511. PMID 19485461 DOI: 10.1063/1.3142828  1
2009 Cohen MH, Wasserman A, Car R, Burke K. Charge transfer in partition theory. The Journal of Physical Chemistry. A. 113: 2183-92. PMID 19215125 DOI: 10.1021/jp807967e  1
2009 Wu X, Walter EJ, Rappe AM, Car R, Selloni A. Hybrid density functional calculations of the band gap of Gax In1-x N Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.115201  1
2009 Prodan E, Car R. Theory of tunneling transport in periodic chains Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/PhysRevB.80.035124  1
2009 Lin L, Lu J, Car R, Weinan E. Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.115133  1
2009 Wu X, Selloni A, Car R. Order- N implementation of exact exchange in extended insulating systems Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.085102  1
2009 Zipoli F, Car R, Cohen MH, Dismukes GC, Selloni A. Effects of a water environment on the structure and H2 production of the [FeFe]H cluster of di-iron hydrogenase Acs National Meeting Book of Abstracts 1
2009 Lin L, Lu J, Ying L, Car R, E W. Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems Communications in Mathematical Sciences. 7: 755-777.  1
2008 Schniepp HC, Kudin KN, Li JL, Prud'homme RK, Car R, Saville DA, Aksay IA. Bending properties of single functionalized graphene sheets probed by atomic force microscopy. Acs Nano. 2: 2577-84. PMID 19206294 DOI: 10.1021/nn800457s  1
2008 Sbraccia C, Zipoli F, Car R, Cohen MH, Dismukes GC, Selloni A. Mechanism of H2 production by the [FeFe]H subcluster of di-iron hydrogenases: implications for abiotic catalysts. The Journal of Physical Chemistry. B. 112: 13381-90. PMID 18826265 DOI: 10.1021/jp803657b  1
2008 Morrone JA, Car R. Nuclear quantum effects in water. Physical Review Letters. 101: 017801. PMID 18764152 DOI: 10.1103/PhysRevLett.101.017801  1
2008 Prodan E, Car R. Tunneling conductance of amine-linked alkyl chains. Nano Letters. 8: 1771-7. PMID 18489169 DOI: 10.1021/nl8012133  1
2008 Kudin KN, Car R. Why are water-hydrophobic interfaces charged? Journal of the American Chemical Society. 130: 3915-9. PMID 18311970 DOI: 10.1021/ja077205t  1
2008 Cohen MH, Car R. Dynamical optimization for partition theory. The Journal of Physical Chemistry. A. 112: 571-5. PMID 18161955 DOI: 10.1021/jp076606s  1
2008 Kudin KN, Ozbas B, Schniepp HC, Prud'homme RK, Aksay IA, Car R. Raman spectra of graphite oxide and functionalized graphene sheets. Nano Letters. 8: 36-41. PMID 18154315 DOI: 10.1021/nl071822y  1
2008 Wang JG, Prodan E, Car R, Selloni A. Band alignment in molecular devices: Influence of anchoring group and metal work function Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.245443  1
2008 Chen W, Sharma M, Resta R, Galli G, Car R. Role of dipolar correlations in the infrared spectra of water and ice Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.245114  1
2008 Koentopp M, Chang C, Burke K, Car R. Density functional calculations of nanoscale conductance Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/8/083203  1
2008 Vo T, Wu YD, Car R, Robert M. Structures, interactions, and ferromagnetism of Fe-carbon nanotube systems Journal of Physical Chemistry C. 112: 8400-8407. DOI: 10.1021/jp0761968  1
2007 Kudin KN, Car R, Resta R. Quantization of the dipole moment and of the end charges in push-pull polymers. The Journal of Chemical Physics. 127: 194902. PMID 18035903 DOI: 10.1063/1.2799514  1
2007 Sharma M, Resta R, Car R. Dipolar correlations and the dielectric permittivity of water. Physical Review Letters. 98: 247401. PMID 17677991 DOI: 10.1103/PhysRevLett.98.247401  1
2007 Morrone JA, Srinivasan V, Sebastiani D, Car R. Proton momentum distribution in water: an open path integral molecular dynamics study. The Journal of Chemical Physics. 126: 234504. PMID 17600422 DOI: 10.1063/1.2745291  1
2007 Kudin KN, Car R, Resta R. Berry phase approach to longitudinal dipole moments of infinite chains in electronic-structure methods with local basis sets. The Journal of Chemical Physics. 126: 234101. PMID 17600398 DOI: 10.1063/1.2743018  1
2007 Zazza C, Meloni S, Palma A, Knupfer M, Fuentes GG, Car R. Quasi-one-dimensional K-O chain in PTCDA thin films: evidence from first-principles calculations. Physical Review Letters. 98: 046401. PMID 17358791 DOI: 10.1103/PhysRevLett.98.046401  1
2007 Li JL, Car R, Tang C, Wingreen NS. Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water. Proceedings of the National Academy of Sciences of the United States of America. 104: 2626-30. PMID 17299045 DOI: 10.1073/pnas.0610945104  1
2007 Zilberman S, Stiefel EI, Cohen MH, Car R. Theoretical studies of [FeFe]-hydrogenase: infrared fingerprints of the dithiol-bridging ligand in the active site. Inorganic Chemistry. 46: 1153-61. PMID 17256840 DOI: 10.1021/ic061432z  1
2007 Prodan E, Car R. dc conductance of molecular wires Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/PhysRevB.76.115102  1
2007 Rottler J, Srolovitz DJ, Car R. Kinetic Monte Carlo study of radiation-induced segregation in model metallic alloys Philosophical Magazine. 87: 3945-3958. DOI: 10.1080/14786430701429904  1
2007 Wan JTK, Duffy TS, Scandolo S, Car R. First-principles study of density, viscosity, and diffusion coefficients of liquid MgSiO3 at conditions of the Earth's deep mantle Journal of Geophysical Research: Solid Earth. 112. DOI: 10.1029/2005JB004135  1
2007 McAllister MJ, Li JL, Adamson DH, Schniepp HC, Abdala AA, Liu J, Herrera-Alonso M, Milius DL, Car R, Prud'homme RK, Aksay IA. Single sheet functionalized graphene by oxidation and thermal expansion of graphite Chemistry of Materials. 19: 4396-4404. DOI: 10.1021/cm0630800  1
2006 Kanai Y, Wang X, Selloni A, Car R. Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers. The Journal of Chemical Physics. 125: 234104. PMID 17190544 DOI: 10.1063/1.2403861  1
2006 Chun J, Li JL, Car R, Aksay IA, Saville DA. Anisotropic adsorption of molecular assemblies on crystalline surfaces. The Journal of Physical Chemistry. B. 110: 16624-32. PMID 16913798 DOI: 10.1021/jp062572x  1
2006 Zilberman S, Stiefel EI, Cohen MH, Car R. Resolving the CO/CN ligand arrangement in CO-inactivated [FeFe] hydrogenase by first principles density functional theory calculations. Inorganic Chemistry. 45: 5715-7. PMID 16841968 DOI: 10.1021/ic060075p  1
2006 Li JL, Kudin KN, McAllister MJ, Prud'homme RK, Aksay IA, Car R. Oxygen-driven unzipping of graphitic materials. Physical Review Letters. 96: 176101. PMID 16712313 DOI: 10.1103/PhysRevLett.96.176101  1
2006 De Angelis F, Jin N, Car R, Groves JT. Electronic structure and reactivity of isomeric oxo-Mn(V) porphyrins: effects of spin-state crossing and pKa modulation. Inorganic Chemistry. 45: 4268-76. PMID 16676990 DOI: 10.1021/ic060306s  1
2006 Schniepp HC, Li JL, McAllister MJ, Sai H, Herrera-Alonso M, Adamson DH, Prud'homme RK, Car R, Saville DA, Aksay IA. Functionalized single graphene sheets derived from splitting graphite oxide. The Journal of Physical Chemistry. B. 110: 8535-9. PMID 16640401 DOI: 10.1021/jp060936f  1
2006 George A, Abraham Y, Sbraccia C, Mogallapu V, Harris R, Car R, Schmitt JD. Orbital energetics and molecular recognition. Journal of the American Chemical Society. 128: 4514-5. PMID 16594655 DOI: 10.1021/ja057826r  1
2006 Zilberman S, Stiefel EI, Cohen MH, Car R. Theoretical studies of [FeFe]-hydrogenase: structure and infrared spectra of synthetic models. The Journal of Physical Chemistry. B. 110: 7049-57. PMID 16571021 DOI: 10.1021/jp056551z  1
2006 Saville DA, Chun J, Li JL, Schniepp HC, Car R, Aksay IA. Orientational order of molecular assemblies on inorganic crystals. Physical Review Letters. 96: 018301. PMID 16486526 DOI: 10.1103/PhysRevLett.96.018301  1
2006 Wu JZ, De Angelis F, Carrell TG, Yap GP, Sheats J, Car R, Dismukes GC. Tuning the photoinduced O2-evolving reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+ manganese-oxo cubane complexes. Inorganic Chemistry. 45: 189-95. PMID 16390055 DOI: 10.1021/ic051587r  1
2006 Car R. Chapter 3 Ab initio Molecular Dynamics: Dynamics and Thermodynamic Properties Contemporary Concepts of Condensed Matter Science. 2: 55-95. DOI: 10.1016/S1572-0934(06)02003-8  1
2006 Gebauer R, Burke K, Car R. Kohn-Sham master equation approach to transport through single molecules Lecture Notes in Physics. 706: 463-477. DOI: 10.1007/3-540-35426-3_31  1
2005 Kanai Y, Takeuchi N, Car R, Selloni A. Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study. The Journal of Physical Chemistry. B. 109: 18889-94. PMID 16853431 DOI: 10.1021/jp0527610  1
2005 Kanai Y, Cicero G, Selloni A, Car R, Galli G. A theoretical study of biotin chemisorption on Si-SiC(001) surfaces. The Journal of Physical Chemistry. B. 109: 13656-62. PMID 16852711 DOI: 10.1021/jp051360h  1
2005 De Angelis F, Jarzecki AA, Car R, Spiro TG. Quantum chemical evaluation of protein control over heme ligation: CO/O2 discrimination in myoglobin. The Journal of Physical Chemistry. B. 109: 3065-70. PMID 16851321 DOI: 10.1021/jp0451851  1
2005 Sharma M, Resta R, Car R. Intermolecular dynamical charge fluctuations in water: a signature of the H-bond network. Physical Review Letters. 95: 187401. PMID 16383944 DOI: 10.1103/PhysRevLett.95.187401  1
2005 Wang X, Scandolo S, Car R. Carbon phase diagram from ab initio molecular dynamics. Physical Review Letters. 95: 185701. PMID 16383918 DOI: 10.1103/PhysRevLett.95.185701  1
2005 Gebauer R, Piccinin S, Car R. Quantum collision current in electronic circuits. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1727-30. PMID 16144008 DOI: 10.1002/cphc.200400642  1
2005 Hammond PS, Wu Y, Harris R, Minehardt TJ, Car R, Schmitt JD. Protonation-induced stereoisomerism in nicotine: conformational studies using classical (AMBER) and ab initio (Car-Parrinello) molecular dynamics. Journal of Computer-Aided Molecular Design. 19: 1-15. PMID 16059663 DOI: 10.1007/s10822-005-0096-7  1
2005 Burke K, Car R, Gebauer R. Density functional theory of the electrical conductivity of molecular devices. Physical Review Letters. 94: 146803. PMID 15904091 DOI: 10.1103/PhysRevLett.94.146803  1
2005 Kudin KN, Car R, Resta R. Longitudinal polarizability of long polymeric chains: quasi-one-dimensional electrostatics as the origin of slow convergence. The Journal of Chemical Physics. 122: 134907. PMID 15847502 DOI: 10.1063/1.1871934  1
2005 Kudin KN, Car R. Free energy profile along a discretized reaction path via the hyperplane constraint force and torque. The Journal of Chemical Physics. 122: 114108. PMID 15836202 DOI: 10.1063/1.1874832  1
2005 Krishnamurthy R, Srolovitz DJ, Kudin KN, Car R. Effects of lanthanide dopants on oxygen diffusion in yttria-stabilized zirconia Journal of the American Ceramic Society. 88: 2143-2151. DOI: 10.1111/j.1551-2916.2005.00353.x  1
2005 Li JL, Chun J, Wingreen NS, Car R, Aksay IA, Saville DA. Use of dielectric functions in the theory of dispersion forces Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/PhysRevB.71.235412  1
2005 Rottler J, Srolovitz DJ, Car R. Point defect dynamics in bcc metals Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/PhysRevB.71.064109  1
2005 Meloni S, Palma A, Kahn A, Schwartz J, Car R. Molecular and solid-state (8-hydroxy-quinoline)aluminum interaction with magnesium: A first-principles study Journal of Applied Physics. 98. DOI: 10.1063/1.1953869  1
2005 Gregor T, Car R. Minimization of the potential energy surface of Lennard-Jones clusters by quantum optimization Chemical Physics Letters. 412: 125-130. DOI: 10.1016/j.cplett.2005.06.075  1
2005 Zepeda-Ruiz LA, Rottler J, Wirth BD, Car R, Srolovitz DJ. Self-interstitial transport in vanadium Acta Materialia. 53: 1985-1994. DOI: 10.1016/j.actamat.2005.01.010  1
2005 Gebauer R, Car R. Electron transport with dissipation: A quantum kinetic approach International Journal of Quantum Chemistry. 101: 564-571. DOI: 10.1002/qua.20312  1
2004 Gebauer R, Car R. Current in open quantum systems. Physical Review Letters. 93: 160404. PMID 15524960 DOI: 10.1103/PhysRevLett.93.160404  1
2004 Kanai Y, Tilocca A, Selloni A, Car R. First-principles string molecular dynamics: an efficient approach for finding chemical reaction pathways. The Journal of Chemical Physics. 121: 3359-67. PMID 15303898 DOI: 10.1063/1.1773159  1
2004 Hetényi B, De Angelis F, Giannozzi P, Car R. Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water. The Journal of Chemical Physics. 120: 8632-7. PMID 15267791 DOI: 10.1063/1.1703526  1
2004 Giannozzi P, De Angelis F, Car R. First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bioinorganic systems. The Journal of Chemical Physics. 120: 5903-15. PMID 15267472 DOI: 10.1063/1.1652017  1
2004 Wu Y, Schmitt JD, Car R. Mapping potential energy surfaces. The Journal of Chemical Physics. 121: 1193-200. PMID 15260660 DOI: 10.1063/1.1765651  1
2004 Gebauer R, Car R. Kinetic theory of quantum transport at the nanoscale Physical Review B - Condensed Matter and Materials Physics. 70: 125324-1-125324-5. DOI: 10.1103/PhysRevB.70.125324  1
2004 Zepeda-Ruiz LA, Rottler J, Han S, Ackland GJ, Car R, Srolovitz DJ. Strongly non-Arrhenius self-interstitial diffusion in vanadium Physical Review B - Condensed Matter and Materials Physics. 70: 060102-1-060102-4. DOI: 10.1103/PhysRevB.70.060102  1
2004 Yoon YG, Car R, Srolovitz DJ, Scandolo S. Thermal conductivity of crystalline quartz from classical simulations Physical Review B - Condensed Matter and Materials Physics. 70: 012302-1-012302-4. DOI: 10.1103/PhysRevB.70.012302  1
2004 Blum L, Marzari N, Car R. Mechanism of the hydrogen/platinum(111) fuel cell Journal of Physical Chemistry B. 108: 19670-19680. DOI: 10.1021/jp047188j  1
2004 Wu Y, Mundy CJ, Colvin ME, Car R. On the Mechanisms of OH Radical Induced DNA-Base Damage: A Comparative Quantum Chemical and Car - Parrinello Molecular Dynamics Study Journal of Physical Chemistry A. 108: 2922-2929. DOI: 10.1021/jp0363592  1
2004 Mielke SL, Troya D, Zhang S, Li JL, Xiao S, Car R, Ruoff RS, Schatz GC, Belytschko T. The role of vacancy defects and holes in the fracture of carbon nanotubes Chemical Physics Letters. 390: 413-420. DOI: 10.1016/j.cplett.2004.04.054  1
2004 Krishnamurthy R, Yoon YG, Srolovitz DJ, Car R. Oxygen diffusion in yttria-stabilized zirconia: A new simulation model Journal of the American Ceramic Society. 87: 1821-1830.  1
2003 De Angelis F, Car R, Spiro TG. Role of ligand bending in the photodissociation of O2 vs CO-heme: a time-dependent density functional study. Journal of the American Chemical Society. 125: 15710-1. PMID 14677938 DOI: 10.1021/ja037373v  1
2003 Meloni S, Palma A, Schwartz J, Kahn A, Car R. Chemistry between magnesium and multiple molecules in tris(8-hydroxyquinoline) aluminum films. Journal of the American Chemical Society. 125: 7808-9. PMID 12822992 DOI: 10.1021/ja029090t  1
2003 Naber N, Minehardt TJ, Rice S, Chen X, Grammer J, Matuska M, Vale RD, Kollman PA, Car R, Yount RG, Cooke R, Pate E. Closing of the nucleotide pocket of kinesin-family motors upon binding to microtubules. Science (New York, N.Y.). 300: 798-801. PMID 12730601 DOI: 10.1126/science.1082374  1
2003 Savage T, Bhattacharya S, Sadanadan B, Gaillard J, Tritt TM, Sun YP, Wu Y, Nayak S, Car R, Marzari N, Ajayan PM, Rao AM. Photoinduced oxidation of carbon nanotubes Journal of Physics Condensed Matter. 15: 5915-5921. DOI: 10.1088/0953-8984/15/35/301  1
2003 Piccinin S, Selloni A, Scandolo S, Car R, Scoles G. Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study Journal of Chemical Physics. 119: 6729-6735. DOI: 10.1063/1.1602057  1
2003 Han S, Zepeda-Ruiz LA, Ackland GJ, Car R, Srolovitz DJ. Interatomic potential for vanadium suitable for radiation damage simulations Journal of Applied Physics. 93: 3328-3335. DOI: 10.1063/1.1555275  1
2003 Giannozzi P, Car R, Scoles G. Oxygen adsorption on graphite and nanotubes Journal of Chemical Physics. 118: 1003-1006. DOI: 10.1063/1.1536636  1
2003 Sharma M, Wu Y, Car R. Ab Initio Molecular Dynamics with Maximally Localized Wannier Functions International Journal of Quantum Chemistry. 95: 821-829. DOI: 10.1002/qua.10633  1
2003 Wu Y, Mundy CJ, Colvin ME, Car R. DNA base damage: A Car-Parrinello molecular dynamics study of guanine and thymine with an OH radical 2003 Nanotechnology Conference and Trade Show - Nanotech 2003. 3: 380-381.  1
2003 Zepeda-Ruiz LA, Han S, Srolovitz DJ, Car R, Wirth BD. Molecular dynamics study of the threshold displacement energy in vanadium Physical Review B - Condensed Matter and Materials Physics. 67: 1341141-1341145.  1
2002 Trave A, Tangney P, Scandolo S, Pasquarello A, Car R. Pressure-induced structural changes in liquid SiO2 from Ab initio simulations. Physical Review Letters. 89: 245504. PMID 12484956  1
2002 Minehardt TJ, Marzari N, Cooke R, Pate E, Kollman PA, Car R. A classical and ab initio study of the interaction of the myosin triphosphate binding domain with ATP. Biophysical Journal. 82: 660-75. PMID 11806909 DOI: 10.1016/S0006-3495(02)75429-5  1
2002 Blum L, Huckaby DA, Marzari N, Car R. The electroreduction of hydrogen on platinum(111) in acidic media Journal of Electroanalytical Chemistry. 537: 7-19. DOI: 10.1016/S0022-0728(02)01187-7  1
2002 Car R. Introduction to density-functional theory and ab-initio molecular dynamics Quantitative Structure-Activity Relationships. 21: 97-104. DOI: 10.1002/1521-3838(200207)21:2<97::AID-QSAR97>3.0.CO;2-6  1
2002 Marzari N, Blum L, Car R. The electroreduction of hydrogen on Pt(111) 2002 International Conference On Computational Nanoscience and Nanotechnology - Iccn 2002. 334-337.  1
2002 Han S, Zepeda-Ruiz LA, Ackland GJ, Car R, Srolovitz DJ. Self-interstitials in V and Mo Physical Review B - Condensed Matter and Materials Physics. 66: 2201011-2201014.  1
2002 Palma A, Pasquarello A, Car R. First-principles electronic structure study of Ti-PTCDA contacts Physical Review B - Condensed Matter and Materials Physics. 65: 1553141-1553147.  1
2002 Sonnet P, Selloni A, Stauffer L, De Vita A, Car R. Energetics of substitutional carbon in hydrogenated Si(100) Physical Review B - Condensed Matter and Materials Physics. 65: 853221-853226.  1
2001 Pasquarello A, Petri I, Salmon PS, Parisel O, Car R, Toth E, Powell DH, Fischer HE, Helm L, Merbach A. First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination. Science (New York, N.Y.). 291: 856-9. PMID 11157161 DOI: 10.1126/science.291.5505.856  1
2001 Hetényi B, De Angelis F, Giannozzi P, Car R. Reconstruction of frozen-core all-electron orbitals from pseudo-orbitals Journal of Chemical Physics. 115: 5791-5795. DOI: 10.1063/1.1398097  1
2001 Massobrio C, Pasquarello A, Car R. Short- and intermediate-range structure of liquid GeSe2 Physical Review B - Condensed Matter and Materials Physics. 64: 1442051-14420512.  1
2001 Simon L, Stoffel M, Sonnet P, Kubler L, Stauffer L, Selloni A, De Vita A, Car R, Pirri C, Garreau G, Aubel D, Bischoff JL. Atomic structure of carbon-induced Si(001)c(4 × 4) reconstruction as a Si-Si homodimer and C-Si heterodimer network Physical Review B - Condensed Matter and Materials Physics. 64: 0353061-0353069.  1
2000 Sonnet P, Stauffer L, Selloni A, De Vita A, Car R, Simon L, Stoffel M, Kubler L. Energetics of surface and subsurface carbon incorporation in Si(100) Physical Review B - Condensed Matter and Materials Physics. 62: 6881-6884. DOI: 10.1103/PhysRevB.62.6881  1
2000 Rignanese GM, De Vita A, Charlier JC, Gonze X, Car R. First-principles molecular-dynamics study of the (0001) α-quartz surface Physical Review B - Condensed Matter and Materials Physics. 61: 13250-13255.  1
2000 Stirling A, Pasquarello A, Charlier JC, Car R. Dangling bond defects at Si-SiO2 interfaces: Atomic structure of the Pb1 center Physical Review Letters. 85: 2773-2776.  1
2000 Massobrio C, Pasquarello A, Car R. Concentration fluctuations on intermediate range distances in liquid GeSe2: The critical role of ionicity Computational Materials Science. 17: 115-121.  1
1999 Massobrio C, Pasquarello A, Car R. Intermediate range order and bonding character in disordered network- forming systems Journal of the American Chemical Society. 121: 2943-2944. DOI: 10.1021/ja9808447  1
1999 Morgenstern K, Lægsgaard E, Stensgaard I, Besenbacher F, Böhringer M, Schneider WD, Berndt R, Mauri F, De Vita A, Car R. Stability of two-dimensional nanostructures Applied Physics a: Materials Science and Processing. 69: 559-569. DOI: 10.1007/s003390051472  1
1999 Blase X, Charlier JC, De Vita A, Car R, Redlich P, Terrones M, Hsu WK, Terrones H, Carroll DL, Ajayan PM. Boron-Mediated Growth of Long Helicity-Selected Carbon Nanotubes Physical Review Letters. 83: 5078-5081.  1
1999 Musolino V, Selloni A, Car R. Structure and Dynamics of Small Metallic Clusters on an Insulating Metal-Oxide Surface: Copper on MgO(100) Physical Review Letters. 83: 3242-3245.  1
1999 Gregor T, Mauri F, Car R. A comparison of methods for the calculation of NMR chemical shifts Journal of Chemical Physics. 111: 1815-1822.  1
1999 Böhringer M, Morgenstern K, Schneider WD, Berndt R, Mauri F, De Vita A, Car R. Two-dimensional self-assembly of supramolecular clusters and chains Physical Review Letters. 83: 324-327.  1
1999 De Vita A, Charlier JC, Blase X, Car R. Electronic structure at carbon nanotube tips Applied Physics a: Materials Science and Processing. 68: 283-286.  1
1999 Charlier JC, Blase X, De Vita A, Car R. Microscopic growth mechanisms for carbon and boron-nitride nanotubes Applied Physics a: Materials Science and Processing. 68: 267-273.  1
1999 Blase X, Charlier JC, De Vita A, Car R. Structural and electronic properties of composite BxCyNz nanotubes and heterojunctions Applied Physics a: Materials Science and Processing. 68: 293-300.  1
1998 Pasquarello A, Hybertsen MS, Car R. Interface structure between silicon and its oxide by first-principles molecular dynamics Nature. 396: 58-60. DOI: 10.1038/23908  1
1998 Massobrio C, Pasquarello A, Car R. Microscopic structure of liquid GeSe2: The problem of concentration fluctuations over intermediate range distances Physical Review Letters. 80: 2342-2345.  1
1998 Haye MJ, Massobrio C, Pasquarello A, De Vita A, De Leeuw SW, Car R. Structure of liquid Gex-Se1-x at the stiffness threshold composition Physical Review B - Condensed Matter and Materials Physics. 58: R14661-R14664.  1
1998 Pasquarello A, Car R. Identification of raman defect lines as signatures of ring structures in vitreous silica Physical Review Letters. 80: 5145-5147.  1
1998 Blase X, De Vita A, Charlier JC, Car R. Frustration effects and microscopic growth mechanisms for BN nanotubes Physical Review Letters. 80: 1666-1669.  1
1998 Oda T, Pasquarello A, Car R. Fully unconstrained approach to noncollinear magnetism: Application to small Fe clusters Physical Review Letters. 80: 3622-3625.  1
1998 Jimenez S, Pasquarello A, Car R, Chergui M. Dynamics of structural relaxation upon Rydberg excitation of an impurity in an Ar crystal Chemical Physics. 233: 343-352.  1
1998 Palma A, Pasquarello A, Ciccotti G, Car R. Cu++ and Li+ interaction with polyethylene oxide by ab initio molecular dynamics Journal of Chemical Physics. 108: 9933-9936.  1
1998 Pasquarello A, Sarnthein J, Car R. Dynamic structure factor of vitreous silica from first principles: Comparison to neutron-inelastic-scattering experiments Physical Review B - Condensed Matter and Materials Physics. 57: 14133-14140.  1
1998 Musolino V, Selloni A, Car R. Atomic and electronic structure of Cu clusters on MgO Surface Science. 402: 413-417.  1
1998 Musolino V, Selloni A, Car R. First principles study of adsorbed Cun (n=1-4) microclusters on MgO(100): Structural and electronic properties Journal of Chemical Physics. 108: 5044-5054.  1
1998 Lewis LJ, De Vita A, Car R. Structure and electronic properties of amorphous indium phosphide from first principles Physical Review B - Condensed Matter and Materials Physics. 57: 1594-1606.  1
1997 Sarnthein J, Pasquarello A, Car R. Origin of the High-Frequency Doublet in the Vibrational Spectrum of Vitreous SiO2 Science (New York, N.Y.). 275: 1925-7. PMID 9072968 DOI: 10.1126/science.275.5308.1925  1
1997 Charlier JC, De Vita A, Blase X, Car R. Microscopic Growth Mechanisms for Carbon Nanotubes Science (New York, N.Y.). 275: 646-9. PMID 9005846  1
1997 Car R. How hard spheres stack up Nature. 385: 115-116. DOI: 10.1038/385115a0  1
1997 Gilgien L, Car R, Ceperley DM. Modeling positron-electron correlations in solids Materials Science Forum. 255: 52-56.  1
1997 Rignanese GM, Pasquarello A, Charlier JC, Gonze X, Car R. Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure Physical Review Letters. 79: 5174-5177.  1
1997 Carroll DL, Redlich P, Ajayan PM, Charlier JC, Blase X, De Vita A, Car R. Electronic structure and localized states at carbon nanotube tips Physical Review Letters. 78: 2811-2814.  1
1997 Car R. Density-functional theory of localized perturbations in solids Radiation Effects and Defects in Solids. 142: 91.  1
1997 Boero M, Pasquarello A, Sarnthein J, Car R. Structure and hyperfine parameters of E′1 centers in α-quartz and in vitreous SiO2 Physical Review Letters. 78: 887-890.  1
1997 Pasquarello A, Car R. Dynamical charge tensors and infrared spectrum of amorphous SiO2 Physical Review Letters. 79: 1766-1769.  1
1997 Blase X, Charlier JC, De Vita A, Car R. Theory of composite BxCyNz nanotube heteroiunctions Applied Physics Letters. 70: 197-199.  1
1996 Pasquarello A, Hybertsen MS, Car R. Spherosiloxane H8Si8O12 clusters on Si(001): First-principles calculation of Si 2p core-level shifts. Physical Review. B, Condensed Matter. 54: R2339-R2342. PMID 9986172  1
1996 Massobrio C, Pasquarello A, Car R. Interpretation of photoelectron spectra in Cun - clusters including thermal and final-state effects: The case of Cu7 - Physical Review. B, Condensed Matter. 54: 8913-8918. PMID 9984573  1
1996 Dal Corso A, Pasquarello A, Baldereschi A, Car R. Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids. Physical Review. B, Condensed Matter. 53: 1180-1185. PMID 9983574  1
1996 Pasquarello A, Hybertsen MS, Car R. Theory of Si 2p core-level shifts at the Si(001)-SiO2 interface. Physical Review. B, Condensed Matter. 53: 10942-10950. PMID 9982666  1
1996 Smargiassi E, Car R. First-principles free-energy calculations on condensed-matter systems: Lattice vacancy in silicon. Physical Review. B, Condensed Matter. 53: 9760-9763. PMID 9982534  0.44
1996 Pasquarello A, Hybertsen MS, Car R. Structurally relaxed models of the Si(001)-SiO2 interface Applied Physics Letters. 68: 625-627. DOI: 10.1063/1.116489  1
1996 Pasquarello A, Hybertsen MS, Car R. Comparison of structurally relaxed models of the Si(001) -SiO2 interface based on different crystalline oxide forms Applied Surface Science. 104: 317-322. DOI: 10.1016/S0169-4332(96)00164-X  1
1996 De Vita A, Galli G, Canning A, Car R. Graphitization of diamond (111) studied by first principles molecular dynamics Applied Surface Science. 104: 297-303. DOI: 10.1016/S0169-4332(96)00161-4  1
1996 Pasquarello A, Hybertsen MS, Car R. Si 2p core-level shifts in small molecules: A first principles study Physica Scripta T. 66: 118-120.  1
1996 Canning A, Galli G, Mauri F, De Vita A, Car R. O(N) tight-binding molecular dynamics on massively parallel computers: An orbital decomposition approach Computer Physics Communications. 94: 89-102.  1
1996 De Vita A, Galli G, Canning A, Car R. A microscopic model for surface-induced diamond-to-graphite transitions Nature. 379: 523-526.  1
1996 Smargiassi E, Car R. Dynamical effects and vacancy motion in silicon at high temperature International Journal of Modern Physics C. 7: 57-64.  1
1996 Massobrio C, Pasquarello A, Car R. First-principles studies of Cu clusters Surface Review and Letters. 3: 287-291.  1
1995 Mauri F, Car R. First-principles study of excitonic self-trapping in diamond. Physical Review Letters. 75: 3166-3169. PMID 10059511 DOI: 10.1103/PhysRevLett.75.3166  1
1995 Pasquarello A, Hybertsen MS, Car R. Si 2p core-level shifts at the Si(001)-SiO2 interface: A first-principles study. Physical Review Letters. 74: 1024-1027. PMID 10058908 DOI: 10.1103/PhysRevLett.74.1024  1
1995 Sarnthein J, Pasquarello A, Car R. Structural and electronic properties of liquid and amorphous SiO2: An ab initio molecular dynamics study. Physical Review Letters. 74: 4682-4685. PMID 10058572 DOI: 10.1103/PhysRevLett.74.4682  1
1995 Sugino O, Car R. Ab initio molecular dynamics study of first-order phase transitions: melting of silicon. Physical Review Letters. 74: 1823-1826. PMID 10057766  0.44
1995 Massobrio C, Pasquarello A, Car R. Structural and electronic properties of small copper clusters: a first principles study Chemical Physics Letters. 238: 215-221. DOI: 10.1016/0009-2614(95)00394-J  1
1994 Gilgien L, Galli G, Gygi F, Car R. Ab initio study of positron trapping at a vacancy in GaAs. Physical Review Letters. 72: 3214-3217. PMID 10056136  0.6
1994 Ancilotto F, Selloni A, Car R. Low- and high-temperature phases of a Pb monolayer on Ge(111) from ab initio molecular dynamics. Physical Review. B, Condensed Matter. 50: 15158-15165. PMID 9975868 DOI: 10.1103/PhysRevB.50.15158  1
1994 Tassone F, Mauri F, Car R. Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations. Physical Review. B, Condensed Matter. 50: 10561-10573. PMID 9975153  0.52
1993 Silvestrelli PL, Baroni S, Car R. Auxiliary-field quantum Monte Carlo calculations for systems with long-range repulsive interactions. Physical Review Letters. 71: 1148-1151. PMID 10055462  0.48
1993 Ancilotto F, Selloni A, Car R. beta -phase of Pb on Ge(111): The competing roles of electronic bonding and thermal fluctuations. Physical Review Letters. 71: 3685-3688. PMID 10055046  1
1993 Blöchl PE, Smargiassi E, Car R, Laks DB, Andreoni W, Pantelides ST. First-principles calculations of self-diffusion constants in silicon. Physical Review Letters. 70: 2435-2438. PMID 10053561  1
1993 Lee C, Vanderbilt D, Laasonen K, Car R, Parrinello M. Ab initio studies on the structural and dynamical properties of ice. Physical Review. B, Condensed Matter. 47: 4863-4872. PMID 10006644 DOI: 10.1103/PhysRevB.47.4863  0.96
1993 Laasonen K, Pasquarello A, Car R, Lee C, Vanderbilt D. Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials. Physical Review. B, Condensed Matter. 47: 10142-10153. PMID 10005121  0.32
1993 Mauri F, Galli G, Car R. Orbital formulation for electronic-structure calculations with linear system-size scaling. Physical Review. B, Condensed Matter. 47: 9973-9976. PMID 10005088  0.6
1992 Lee C, Vanderbilt D, Laasonen K, Car R, Parrinello M. Ab initio studies on high pressure phases of ice. Physical Review Letters. 69: 462-465. PMID 10046945 DOI: 10.1103/PhysRevLett.69.462  0.96
1992 Pasquarello A, Laasonen K, Car R, Lee C, Vanderbilt D. Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K. Physical Review Letters. 69: 1982-1985. PMID 10046366 DOI: 10.1103/PhysRevLett.69.1982  0.32
1992 Vittadini A, Selloni A, Car R, Casarin M. Theoretical study of SiH3-defect stability and formation on the H-saturated Si(100)1 x 1 surface. Physical Review. B, Condensed Matter. 46: 4348-4351. PMID 10004184  1
1992 Fois E, Selloni A, Pastore G, Zhang Q, Car R. Structure, electronic properties, and defects of amorphous gallium arsenide. Physical Review. B, Condensed Matter. 45: 13378-13382. PMID 10001421 DOI: 10.1103/PhysRevB.45.13378  1
1991 Kajihara SA, Antonelli A, Bernholc J, Car R. Nitrogen and potential n-type dopants in diamond. Physical Review Letters. 66: 2010-2013. PMID 10043367  0.64
1991 Stich I, Car R, Parrinello M. Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study. Physical Review. B, Condensed Matter. 44: 4262-4274. PMID 10000074  0.96
1991 Stich I, Car R, Parrinello M. Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties. Physical Review. B, Condensed Matter. 44: 11092-11104. PMID 9999229  0.96
1991 Buda F, Chiarotti GL, Car R, Parrinello M. Structure of hydrogenated amorphous silicon from ab initio molecular dynamics. Physical Review. B, Condensed Matter. 44: 5908-5911. PMID 9998441  0.96
1991 Laasonen K, Car R, Lee C, Vanderbilt D. Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics. Physical Review. B, Condensed Matter. 43: 6796-6799. PMID 9998133 DOI: 10.1103/PhysRevB.43.6796  0.32
1991 Ancilotto F, Selloni A, Andreoni W, Baroni S, Car R, Parrinello M. Surface phonons and dipole activity of Si(111)2 x 1 from ab initio calculations. Physical Review. B, Condensed Matter. 43: 8930-8933. PMID 9996562  1
1990 Galli G, Martin RM, Car R, Parrinello M. Melting of diamond at high pressure. Science (New York, N.Y.). 250: 1547-9. PMID 17818281 DOI: 10.1126/science.250.4987.1547  0.96
1990 Ancilotto F, Andreoni W, Selloni A, Car R, Parrinello M. Structural, electronic, and vibrational properties of Si(111)-2 x 1 from ab initio molecular dynamics. Physical Review Letters. 65: 3148-3151. PMID 10042793  1
1990 Zhang Q, Chiarotti G, Selloni A, Car R, Parrinello M. Atomic structure and bonding in liquid GaAs from Iab-initioP molecular dynamics. Physical Review. B, Condensed Matter. 42: 5071-5081. PMID 9996067 DOI: 10.1103/PhysRevB.42.5071  1
1990 Galli G, Martin RM, Car R, Parrinello M. Ab initio calculation of properties of carbon in the amorphous and liquid states. Physical Review. B, Condensed Matter. 42: 7470-7482. PMID 9994892 DOI: 10.1103/PhysRevB.42.7470  0.96
1990 Li X, Allen PB, Car R, Parrinello M, Broughton JQ. Liquid arsenic: Comparison of ab initio and pair-potential predictions of molecular structure. Physical Review. B, Condensed Matter. 41: 3260-3263. PMID 9994112 DOI: 10.1103/PhysRevB.41.3260  0.96
1990 Buda F, Car R, Parrinello M. Thermal expansion of c-Si via ab initio molecular dynamics. Physical Review. B, Condensed Matter. 41: 1680-1683. PMID 9993888  0.96
1990 Yi JY, Oh DJ, Bernholc J, Car R. Structural transitions in aluminum clusters Chemical Physics Letters. 174: 461-466. DOI: 10.1016/S0009-2614(90)87180-Y  1
1989 Galli G, Martin RM, Car R, Parrinello M. Carbon: The nature of the liquid state. Physical Review Letters. 63: 988-991. PMID 10041240 DOI: 10.1103/PhysRevLett.63.988  0.96
1989 Buda F, Chiarotti GL, Car R, Parrinello M. Proton diffusion in crystalline silicon. Physical Review Letters. 63: 294-297. PMID 10041032 DOI: 10.1103/PhysRevLett.63.294  0.96
1989 Stich I, Car R, Parrinello M. Bonding and disorder in liquid silicon. Physical Review Letters. 63: 2240-2243. PMID 10040836 DOI: 10.1103/PhysRevLett.63.2240  0.96
1985 Pantelides ST, Selloni A, Car R. Energy-gap reduction in heavily doped silicon: Causes and consequences Solid State Electronics. 28: 17-24. DOI: 10.1016/0038-1101(85)90205-9  1
1982 Buttet J, Car R, Myles CW. Size dependence of the conduction-electron-spin-resonance g shift in a small sodium particle: Orthogonalized standing-wave calculations Physical Review B. 26: 2414-2431. DOI: 10.1103/PhysRevB.26.2414  1
1979 Baldereschi A, Car R, Tosatti E. Microscopic local fields in dielectrics Solid State Communications. 32: 757-760. DOI: 10.1016/0038-1098(79)90749-X  1
1979 Myles CW, Buttet J, Car R. Model calculation of the size dependence of the CESR g shift in a small sodium particle Solid State Communications. 30: 325-328. DOI: 10.1016/0038-1098(79)90642-2  1
1979 Andreoni W, Car R, Baldereschi A. EFFECTS OF CATION ORDER ON THE ENERGY BANDS OF GaAs-AlAs HETEROSTRUCTURES Inst Phys Conf Ser. 733-736. DOI: 10.1016/0038-1098(78)90184-9  1
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