| Year |
Citation |
Score |
| 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 |
0.76 |
|
| 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 |
0.96 |
|
| 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 |
0.96 |
|
| 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 |
0.84 |
|
| 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 |
0.32 |
|
| 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 |
1 |
|
| 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 |
0.84 |
|
| 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 |
1 |
|
| 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 |
0.84 |
|
| 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 |
0.84 |
|
| 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 |
0.68 |
|
| 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 |
0.68 |
|
| 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 |
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. PMID 29899903 DOI: 10.1039/c5sc03234b |
1 |
|
| 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 |
0.56 |
|
| 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 |
0.64 |
|
| 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 |
0.36 |
|
| 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 |
0.84 |
|
| 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 |
0.48 |
|
| 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 |
0.32 |
|
| 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 |
0.4 |
|
| 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 |
0.6 |
|
| 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 |
0.32 |
|
| 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 |
0.84 |
|
| 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 |
0.76 |
|
| 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 |
1 |
|
| 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 |
0.4 |
|
| 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 |
1 |
|
| 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 |
0.4 |
|
| 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 |
0.84 |
|
| 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 |
0.84 |
|
| 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 |
0.8 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
0.4 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
1 |
|
| 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 |
|
| Show low-probability matches. |
