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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
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Year Citation  Score
2023 Calegari Andrade M, Car R, Selloni A. Probing the self-ionization of liquid water with ab initio deep potential molecular dynamics. Proceedings of the National Academy of Sciences of the United States of America. 120: e2302468120. PMID 37931100 DOI: 10.1073/pnas.2302468120  0.529
2023 Piaggi PM, Selloni A, Panagiotopoulos AZ, Car R, Debenedetti PG. A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar. Faraday Discussions. PMID 37791889 DOI: 10.1039/d3fd00100h  0.77
2023 Piaggi PM, Car R, Stillinger FH, Debenedetti PG. Critical behavior in a chiral molecular model. The Journal of Chemical Physics. 159. PMID 37712791 DOI: 10.1063/5.0161732  0.713
2023 Piaggi PM, Gartner TE, Car R, Debenedetti PG. Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point. The Journal of Chemical Physics. 159. PMID 37531247 DOI: 10.1063/5.0159288  0.723
2023 Gartner TE, Piaggi PM, Car R, Panagiotopoulos AZ, Debenedetti PG. Liquid-Liquid Transition in Water from First Principles. Physical Review Letters. 129: 255702. PMID 36608224 DOI: 10.1103/PhysRevLett.129.255702  0.742
2022 Piaggi PM, Weis J, Panagiotopoulos AZ, Debenedetti PG, Car R. Homogeneous ice nucleation in an ab initio machine-learning model of water. Proceedings of the National Academy of Sciences of the United States of America. 119: e2207294119. PMID 35939708 DOI: 10.1073/pnas.2207294119  0.738
2022 Bore SL, Piaggi PM, Car R, Paesani F. Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations. The Journal of Chemical Physics. 157: 054504. PMID 35933204 DOI: 10.1063/5.0097463  0.727
2022 Tang F, Li Z, Zhang C, Louie SG, Car R, Qiu DY, Wu X. Many-body effects in the X-ray absorption spectra of liquid water. Proceedings of the National Academy of Sciences of the United States of America. 119: e2201258119. PMID 35561212 DOI: 10.1073/pnas.2201258119  0.68
2021 Piaggi PM, Panagiotopoulos AZ, Debenedetti PG, Car R. Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional. Journal of Chemical Theory and Computation. PMID 33835819 DOI: 10.1021/acs.jctc.1c00041  0.727
2020 Calegari Andrade MF, Ko HY, Zhang L, Car R, Selloni A. Free energy of proton transfer at the water-TiO interface from deep potential molecular dynamics. Chemical Science. 11: 2335-2341. PMID 34084393 DOI: 10.1039/c9sc05116c  0.791
2020 Andreani C, Romanelli G, Parmentier A, Senesi R, Kolesnikov AI, Ko HY, Calegari Andrade MF, Car R. Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations. The Journal of Physical Chemistry Letters. 9461-9467. PMID 33108193 DOI: 10.1021/acs.jpclett.0c02547  0.798
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  0.752
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  0.753
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  0.366
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  0.789
2020 Zhang L, Chen M, Wu X, Wang H, E W, Car R. Deep neural network for the dielectric response of insulators Physical Review B. 102. DOI: 10.1103/Physrevb.102.041121  0.701
2020 Muechler L, Hu W, Lin L, Yang C, Car R. Influence of point defects on the electronic and topological properties of monolayer WTe 2 Physical Review B. 102: 41103. DOI: 10.1103/Physrevb.102.041103  0.318
2020 Calegari Andrade MF, Ko H, Zhang L, Car R, Selloni A. Free energy of proton transfer at the water–TiO2 interface from ab initio deep potential molecular dynamics Chemical Science. 11: 2335-2341. DOI: 10.1039/C9Sc05116C  0.556
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  0.769
2019 Galli G, Martin RM, Car R, Parrinello M. Structural and electronic properties of amorphous carbon. Physical Review Letters. 62: 555-558. PMID 10040265 DOI: 10.1103/Physrevlett.62.555  0.463
2019 Ko H, Zhang L, Santra B, Wang H, E W, DiStasio Jr RA, Car R. Isotope effects in liquid water via deep potential molecular dynamics Molecular Physics. 117: 3269-3281. DOI: 10.1080/00268976.2019.1652366  0.731
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  0.8
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  0.779
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  0.331
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  0.316
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  0.78
2018 Han J, Zhang L, Car R, E W. Deep Potential: A General Representation of a Many-Body Potential Energy Surface Communications in Computational Physics. 23. DOI: 10.4208/Cicp.Oa-2017-0213  0.353
2018 Gebauer R, Cohen MH, Car R. Occupation probabilities as variables in electronic structure theory: cooper pairing, OP-NSOFT-Cs,t, and the homogeneous electron liquid The European Physical Journal B. 91. DOI: 10.1140/Epjb/E2018-90242-2  0.351
2018 Martelli F, Giovambattista N, Torquato S, Car R. Searching for crystal-ice domains in amorphous ices Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.075601  0.329
2018 Ko H, DiStasio RA, Santra B, Car R. Thermal expansion in dispersion-bound molecular crystals Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.055603  0.695
2018 Martelli F, Ko H, Oğuz EC, Car R. Local-order metric for condensed-phase environments Physical Review B. 97. DOI: 10.1103/Physrevb.97.064105  0.367
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  0.353
2017 Giannozzi P, 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, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 29: 465901. PMID 29064822 DOI: 10.1088/1361-648X/Aa8F79  0.785
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  0.795
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  0.775
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  0.657
2017 Mo Y, Car R, Staroverov VN, Scuseria GE, Tao J. Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces Physical Review B. 95. DOI: 10.1103/Physrevb.95.035118  0.349
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  0.365
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  0.361
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  0.354
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  0.766
2016 Car R. Density functional theory: Fixing Jacob's ladder. Nature Chemistry. 8: 820-1. PMID 27554405 DOI: 10.1038/Nchem.2605  0.34
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  0.776
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  0.304
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  0.356
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  0.74
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  0.53
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  0.818
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  0.374
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  0.31
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  0.383
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  0.746
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  0.512
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  0.53
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  0.483
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  0.336
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  0.687
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  0.743
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  0.533
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  0.521
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  0.748
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  0.521
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  0.717
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  0.549
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  0.75
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  0.71
2010 Car R. From ab initio onwards. Interview by Fabio Pulizzi. Nature Materials. 9: 694-5. PMID 20733601 DOI: 10.1038/Nmat2831  0.305
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  0.529
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  0.47
2010 Zipoli F, Cohen MH, Car R, Selloni A. Bioinspired catalyst/electrode system for hydrogen production Acs National Meeting Book of Abstracts.  0.391
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  0.307
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  0.559
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  0.735
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  0.304
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  0.722
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  0.301
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  0.718
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.  0.42
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  0.493
2008 Morrone JA, Car R. Nuclear quantum effects in water. Physical Review Letters. 101: 017801. PMID 18764152 DOI: 10.1103/Physrevlett.101.017801  0.746
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  0.345
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  0.318
2008 Sharma M, Resta R, Car R. Erratum: Intermolecular Dynamical Charge Fluctuations in Water: A Signature of the H-Bond Network [Phys. Rev. Lett.95, 187401 (2005)] Physical Review Letters. 100. DOI: 10.1103/Physrevlett.100.019901  0.561
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  0.543
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  0.612
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  0.338
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  0.587
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  0.615
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  0.774
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  0.341
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  0.3
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  0.402
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  0.322
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  0.309
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  0.719
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  0.303
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  0.324
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  0.337
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  0.33
2006 Hetényi B, De Angelis F, Giannozzi P, Car R. 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)] The Journal of Chemical Physics. 124: 099901. DOI: 10.1063/1.2171966  0.303
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  0.368
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  0.642
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  0.653
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  0.578
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  0.488
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  0.567
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  0.627
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  0.314
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  0.302
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  0.372
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  0.57
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  0.663
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  0.384
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  0.354
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  0.621
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  0.39
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  0.595
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  0.312
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. DOI: 10.1103/Physrevb.67.134114  0.343
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  0.588
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  0.701
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  0.322
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  0.313
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  0.743
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 DOI: 10.1103/Physrevlett.89.245504  0.309
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  0.304
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. DOI: 10.1103/Physrevb.65.155314  0.372
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. DOI: 10.1103/Physrevb.65.085322  0.514
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  0.362
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  0.403
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  0.632
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. DOI: 10.1103/Physrevb.64.144205  0.395
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. DOI: 10.1103/Physrevb.64.035306  0.507
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  0.336
2000 Stirling A, Pasquarello A, Charlier J, Car R. Dangling bond defects at Si-SiO2 interfaces: atomic structure of the P(b1) center Physical Review Letters. 85: 2773-6. PMID 10991230 DOI: 10.1103/Physrevlett.85.2773  0.303
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  0.476
2000 Rignanese G-, Vita AD, Charlier J-, Gonze X, Car R. First-principles molecular-dynamics study of the (0001) alpha-quartz surface Physical Review B. 61: 13250-13255. DOI: 10.1103/Physrevb.61.13250  0.342
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. DOI: 10.1016/S0927-0256(00)00007-0  0.345
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. DOI: 10.1103/Physrevlett.83.3242  0.488
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. DOI: 10.1063/1.479451  0.58
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  0.367
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. DOI: 10.1103/Physrevlett.80.2342  0.376
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. DOI: 10.1103/Physrevlett.80.1666  0.308
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. DOI: 10.1103/Physrevb.57.14133  0.341
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. DOI: 10.1063/1.476432  0.309
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. DOI: 10.1063/1.475911  0.527
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  0.328
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. DOI: 10.1016/S0301-0104(98)00154-2  0.312
1998 Musolino V, Selloni A, Car R. Atomic and electronic structure of Cu clusters on MgO Surface Science. 402: 413-417. DOI: 10.1016/S0039-6028(97)01014-5  0.524
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 DOI: 10.1126/Science.275.5300.647  0.305
1997 De Vita A, Car R. A Novel Scheme for Accurate Md Simulations of Large Systems Mrs Proceedings. 491. DOI: 10.1557/Proc-491-473  0.321
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. DOI: 10.1103/Physrevlett.79.5174  0.302
1997 Pasquarello A, Car R. Dynamical charge tensors and infrared spectrum of amorphous SiO2 Physical Review Letters. 79: 1766-1769. DOI: 10.1103/Physrevlett.79.1766  0.347
1997 Boero M, Pasquarello A, Sarnthein J, Car R. Structure and hyperfine parameters of E'(1) centers in a-quartz and in vitreous SiO2 Physical Review Letters. 78: 887-890. DOI: 10.1103/Physrevlett.78.887  0.332
1997 Car R. Density-functional theory of localized perturbations in solids Radiation Effects and Defects in Solids. 142: 91. DOI: 10.1080/10420159708211598  0.306
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 DOI: 10.1103/Physrevb.54.R2339  0.314
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 DOI: 10.1103/Physrevb.53.1180  0.371
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 DOI: 10.1103/Physrevb.53.10942  0.309
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 DOI: 10.1103/Physrevb.53.9760  0.328
1996 Smargiassi E, Car R. Dynamical effects and vacancy motion in silicon at high temperature International Journal of Modern Physics C. 7: 57-64. DOI: 10.1142/S0129183196000065  0.316
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. DOI: 10.1088/0031-8949/1996/T66/018  0.325
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  0.302
1996 De Vita A, Galli G, Canning A, Car R. A microscopic model for surface-induced diamond-to-graphite transitions Nature. 379: 523-526. DOI: 10.1038/379523A0  0.31
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  0.306
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  0.378
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. DOI: 10.1016/0010-4655(96)00009-4  0.34
1995 Massobrio C, Pasquarello A, Car R. First principles study of photoelectron spectra of Cun- clusters. Physical Review Letters. 75: 2104-2107. PMID 10059215 DOI: 10.1103/Physrevlett.75.2104  0.309
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  0.374
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 DOI: 10.1103/Physrevlett.74.1823  0.364
1995 Sarnthein J, Pasquarello A, Car R. Model of vitreous SiO2 generated by an ab initio molecular-dynamics quench from the melt. Physical Review. B, Condensed Matter. 52: 12690-12695. PMID 9980432 DOI: 10.1103/Physrevb.52.12690  0.418
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 DOI: 10.1103/Physrevlett.72.3214  0.311
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  0.566
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 DOI: 10.1103/Physrevb.50.10561  0.352
1994 Grumbach MP, Hohl D, Martin RM, Car R. Ab initio molecular dynamics with a finite-temperature density functional Journal of Physics: Condensed Matter. 6: 1999-2014. DOI: 10.1088/0953-8984/6/10/017  0.391
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 DOI: 10.1103/Physrevlett.71.1148  0.351
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 DOI: 10.1103/Physrevlett.71.3685  0.55
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 DOI: 10.1103/Physrevlett.70.2435  0.468
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  0.625
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 DOI: 10.1103/Physrevb.47.10142  0.527
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 DOI: 10.1103/Physrevb.47.9973  0.352
1993 Laasonen K, Sprik M, Parrinello M, Car R. ‘‘Ab initio’’ liquid water The Journal of Chemical Physics. 99: 9080-9089. DOI: 10.1063/1.465574  0.573
1993 Brocks G, Kelly P, Car R. Structure and properties of polymers calculated by Ab initio molecular dynamics Synthetic Metals. 57: 4243-4248. DOI: 10.1016/0379-6779(93)90731-B  0.322
1993 Laasonen K, Parrinello M, Car R, Lee C, Vanderbilt D. Structures of small water clusters using gradient-corrected density functional theory Chemical Physics Letters. 207: 208-213. DOI: 10.1016/0009-2614(93)87016-V  0.651
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  0.65
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  0.57
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 DOI: 10.1103/Physrevb.46.4348  0.505
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  0.573
1992 Kelly PJ, Car R. Green's-matrix calculation of total energies of point defects in silicon. Physical Review. B, Condensed Matter. 45: 6543-6563. PMID 10000415 DOI: 10.1103/Physrevb.45.6543  0.336
1992 Car R, Blöchl P, Smargiassi E. Ab Initio Molecular Dynamics of Semiconductor Defects Materials Science Forum. 433-446. DOI: 10.4028/Www.Scientific.Net/Msf.83-87.433  0.339
1992 Seifert G, Pastore G, Car R. Ab initio molecular dynamics simulation of liquid NaSn alloy Journal of Physics: Condensed Matter. 4: L179-L183. DOI: 10.1088/0953-8984/4/11/002  0.391
1992 Brocks G, Kelly PJ, Car R. The energetics of adatoms on the Si(100) surface Surface Science. 269: 860-866. DOI: 10.1016/0039-6028(92)91362-F  0.347
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 DOI: 10.1103/Physrevb.44.4262  0.56
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 DOI: 10.1103/Physrevb.44.11092  0.539
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 DOI: 10.1103/Physrevb.44.5908  0.532
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  0.476
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 DOI: 10.1103/Physrevb.43.8930  0.589
1991 Buda F, Chiarotti G, Car R, Parrinello M. Hydrogen in crystalline and amorphous silicon Physica B: Condensed Matter. 170: 98-104. DOI: 10.1557/Proc-163-383  0.509
1991 BROCKS G, KELLY P, CAR R. Ab-Initio Calculation of Migration Energies of Adatoms on the Si (100) Surface International Journal of Modern Physics C. 2: 288-291. DOI: 10.1142/S0129183191000342  0.312
1991 Car R, Parrinello M, Payne M. Comment on 'error cancellation in the molecular dynamics method for total energy calculations' Journal of Physics: Condensed Matter. 3: 9539-9543. DOI: 10.1088/0953-8984/3/47/025  0.322
1991 Ancilotto F, Andreoni W, Selloni A, Car R, Parrinello M. Si(111): (2 × 1) reconstruction and surface phonons from ab-initio molecular dynamics Physica Scripta. 1991: 21-25. DOI: 10.1088/0031-8949/1991/T35/004  0.646
1991 Kumar V, Car R. A density functional molecular dynamics study of the bonding and stability of Mg n clusters (n=2?13) Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 19: 177-179. DOI: 10.1007/Bf01448285  0.339
1991 Car R, Kelly PJ, Oshiyama A, Pantelides ST. Atomic Diffusion in Silicon Defect and Diffusion Forum. 75: 713-720. DOI: 10.1007/978-1-4615-7682-2_159  0.452
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  0.457
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 DOI: 10.1103/Physrevlett.65.3148  0.641
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  0.646
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  0.486
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  0.462
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 DOI: 10.1103/Physrevb.41.1680  0.459
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  0.557
1990 Zhang QM, Chiarotti G, Selloni A, Car R, Parrinello M. Atomic structure and bonding in liquid GaAs Journal of Non-Crystalline Solids. 930-933. DOI: 10.1016/0022-3093(90)90678-F  0.649
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  0.532
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  0.474
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  0.425
1989 Štich I, Car R, Parrinello M, Baroni S. Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation Physical Review B. 39: 4997-5004. PMID 9948888 DOI: 10.1103/Physrevb.39.4997  0.492
1989 Sorella S, Baroni S, Car R, Parrinello M. A Novel Technique for the Simulation of Interacting Fermion Systems Europhysics Letters (Epl). 8: 663-668. DOI: 10.1209/0295-5075/8/7/014  0.475
1989 Ballone P, Andreoni W, Car R, Parrinello M. Temperature and Segregation Effects in Alkali-Metal Microclusters from ab initio Molecular Dynamics Simulations Europhysics Letters (Epl). 8: 73-78. DOI: 10.1209/0295-5075/8/1/013  0.529
1989 Selloni A, Fois ES, Parrinello M, Car R. Simulation of electrons in molten salts Physica Scripta. 1989: 261-267. DOI: 10.1088/0031-8949/1989/T25/048  0.608
1989 Car R, Parrinello M. First-Principles Molecular Dynamics Simulations of Disordered Materials Europhysics News. 20: 69-72. DOI: 10.1051/Epn/19892005069  0.465
1989 Hohl D, Jones RO, Car R, Parrinello M. Energy surfaces and structure of S7O Journal of the American Chemical Society. 111: 825-828. DOI: 10.1021/Ja00185A006  0.445
1989 Parola A, Sorella S, Baroni S, Car R, Parrinello M, Tosatti E. Recent numerical results on the two dimensional Hubbard model Physica C-Superconductivity and Its Applications. 162: 771-772. DOI: 10.1016/0921-4534(89)91252-5  0.486
1989 Buda F, Chiarotti G, Štich I, Car R, Parrinello M. Ab-initio molecular-dynamics of liquid and amorphous semiconductors Journal of Non-Crystalline Solids. 114: 7-12. DOI: 10.1016/0022-3093(89)90053-7  0.552
1988 Ballone P, Andreoni W, Car R, Parrinello M. Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations. Physical Review Letters. 60: 271-274. PMID 10038499 DOI: 10.1103/Physrevlett.60.271  0.514
1988 Li X, Allen P, Car R, Parrinello M. Properties of Liquid As: A First Principles Calculation Mrs Proceedings. 141. DOI: 10.1557/Proc-141-229  0.534
1988 Sorella S, Tosatti E, Baroni S, Car R, Parrinello M. NUMERICAL SIMULATION OF THE 1D AND 2D HUBBARD MODELS: FERMI LIQUID BEHAVIOR AND ITS BREAKDOWN International Journal of Modern Physics B. 2: 993-1003. DOI: 10.1142/S0217979288000822  0.368
1988 Hohl D, Jones RO, Car R, Parrinello M. Structure of sulfur clusters using simulated annealing: S2to S13 The Journal of Chemical Physics. 89: 6823-6835. DOI: 10.1063/1.455356  0.507
1988 Fois ES, Selloni A, Parrinello M, Car R. Bipolarons in metal-metal halide solutions The Journal of Physical Chemistry. 92: 3268-3273. DOI: 10.1021/J100322A039  0.541
1987 Selloni A, Carnevali P, Car R, Parrinello M. Localization, hopping, and diffusion of electrons in molten salts. Physical Review Letters. 59: 823-826. PMID 10035880 DOI: 10.1103/Physrevlett.59.823  0.569
1987 Mula G, Car R, Pantelides ST. Role of electron-hole interactions in the optical spectra of metals Physical Review Letters. 58: 1367-1370. DOI: 10.1103/Physrevlett.58.1367  0.432
1987 Selloni A, Car R, Parrinello M, Carnevali P. Electron pairing in dilute liquid metal-metal halide solutions The Journal of Physical Chemistry. 91: 4947-4949. DOI: 10.1021/J100303A013  0.612
1987 Car R, Parrinello M. The unified approach to density functional and molecular dynamics in real space Solid State Communications. 62: 403-405. DOI: 10.1016/0038-1098(87)91043-X  0.492
1987 Hohl D, Jones R, Car R, Parrinello M. The structure of selenium clusters — Se3 TO Se8 Chemical Physics Letters. 139: 540-545. DOI: 10.1016/0009-2614(87)87339-6  0.523
1986 Kelly PJ, Car R, Pantelides ST. Theoretical Determination of the Vacancy Migration Energy in Silicon Materials Science Forum. 115-120. DOI: 10.4028/Www.Scientific.Net/Msf.10-12.115  0.435
1985 Car R, Parrinello M. Unified Approach for Molecular Dynamics and Density-Functional Theory Physical Review Letters. 55: 2471-2474. PMID 10032153 DOI: 10.1103/Physrevlett.55.2471  0.536
1985 Car R, Kelly PJ, Oshiyama A, Pantelides ST. Microscopic theory of impurity-defect reactions and impurity diffusion in silicon. Physical Review Letters. 54: 360-363. PMID 10031491 DOI: 10.1103/Physrevlett.54.360  0.445
1985 Martins JL, Buttet J, Car R. Electronic and structural properties of sodium clusters. Physical Review. B, Condensed Matter. 31: 1804-1816. PMID 9935984 DOI: 10.1016/0039-6028(85)90236-5  0.321
1985 Pantelides ST, Car R, Kelly PJ, Oshiyama A. Defect Structure and Dynamics in Silicon Mrs Proceedings. 63. DOI: 10.1557/Proc-63-7  0.477
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  0.6
1984 Car R, Kelly PJ, Oshiyama A, Pantelides ST. Microscopic Theory of Atomic Diffusion Mechanisms in Silicon Physical Review Letters. 52: 1814-1817. DOI: 10.1103/PhysRevLett.52.1814  0.362
1984 Pantelides ST, Oshiyama A, Car R, Kelly PJ. Theory of electronically stimulated defect migration in semiconductors Physical Review B. 30: 2260-2262. DOI: 10.1103/Physrevb.30.2260  0.428
1984 Martins JL, Car R. Forces in pseudopotential molecular calculations The Journal of Chemical Physics. 80: 1525-1528. DOI: 10.1063/1.446901  0.328
1984 Car R, Kelly P, Oshiyama A, Pantelides S. Microscopic theory of atomic diffusion mechanisms in silicon Physica B+C. 127: 401-407. DOI: 10.1016/S0378-4363(84)80064-9  0.455
1983 Car R, Selloni A, Janak JF, Pantelides ST. The properties of crystalline silicon under laser irradiation Physica B-Condensed Matter. 1007-1009. DOI: 10.1016/0378-4363(83)90721-0  0.596
1981 Car R, Selloni A, Altarelli M. Local field corrections to binding energies of substitutional and interstitial donors in Si and Ge Solid State Communications. 39: 1013-1016. DOI: 10.1016/0038-1098(81)90078-8  0.501
1979 Car R, Selloni A. Local-Field Effects in the Screening of Impurities in Silicon Physical Review Letters. 43: 405-405. DOI: 10.1103/Physrevlett.43.405.2  0.465
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