| Year |
Citation |
Score |
| 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 |
0.674 |
|
| 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 |
0.487 |
|
| 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 |
0.351 |
|
| 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 |
0.349 |
|
| 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 |
0.301 |
|
| 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 |
0.799 |
|
| 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 |
0.694 |
|
| 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 |
0.329 |
|
| 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 |
0.541 |
|
| 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 |
0.467 |
|
| 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 |
0.714 |
|
| 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 |
0.564 |
|
| 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 |
0.697 |
|
| 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 |
0.326 |
|
| 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 |
0.787 |
|
| 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 |
0.349 |
|
| 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 |
0.355 |
|
| 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 |
0.313 |
|
| 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 |
0.689 |
|
| 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 |
0.345 |
|
| 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 |
0.33 |
|
| 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 |
0.798 |
|
| 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 |
0.776 |
|
| 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 |
0.653 |
|
| 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 |
0.348 |
|
| 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 |
0.367 |
|
| 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 |
0.363 |
|
| 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 |
0.363 |
|
| 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 |
0.76 |
|
| 2016 |
Car R. Density functional theory: Fixing Jacob's ladder. Nature Chemistry. 8: 820-1. PMID 27554405 DOI: 10.1038/Nchem.2605 |
0.343 |
|
| 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 |
0.359 |
|
| 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 |
0.726 |
|
| 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 |
0.528 |
|
| 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 |
0.805 |
|
| 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 |
0.332 |
|
| 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 |
0.315 |
|
| 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 |
0.358 |
|
| 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 |
0.734 |
|
| 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 |
0.503 |
|
| 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 |
0.529 |
|
| 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 |
0.478 |
|
| 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 |
0.33 |
|
| 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 |
0.68 |
|
| 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 |
0.737 |
|
| 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 |
0.537 |
|
| 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 |
0.53 |
|
| 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 |
0.745 |
|
| 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 |
0.517 |
|
| 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 |
0.713 |
|
| 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 |
0.538 |
|
| 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 |
0.746 |
|
| 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 |
0.698 |
|
| 2010 |
Car R. From ab initio onwards. Interview by Fabio Pulizzi. Nature Materials. 9: 694-5. PMID 20733601 DOI: 10.1038/Nmat2831 |
0.307 |
|
| 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 |
0.523 |
|
| 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 |
0.458 |
|
| 2010 |
Zipoli F, Cohen MH, Car R, Selloni A. Bioinspired catalyst/electrode system for hydrogen production Acs National Meeting Book of Abstracts. |
0.394 |
|
| 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 |
0.318 |
|
| 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 |
0.549 |
|
| 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 |
0.731 |
|
| 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 |
0.726 |
|
| 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 |
0.309 |
|
| 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. |
0.415 |
|
| 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 |
0.499 |
|
| 2008 |
Morrone JA, Car R. Nuclear quantum effects in water. Physical Review Letters. 101: 017801. PMID 18764152 DOI: 10.1103/Physrevlett.101.017801 |
0.734 |
|
| 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 |
0.319 |
|
| 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 |
0.322 |
|
| 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 |
0.559 |
|
| 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 |
0.546 |
|
| 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 |
0.606 |
|
| 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 |
0.345 |
|
| 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 |
0.625 |
|
| 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 |
0.607 |
|
| 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 |
0.767 |
|
| 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 |
0.34 |
|
| 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 |
0.372 |
|
| 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 |
0.327 |
|
| 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 |
0.724 |
|
| 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 |
0.334 |
|
| 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 |
0.338 |
|
| 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 |
0.318 |
|
| 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 |
0.372 |
|
| 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 |
0.644 |
|
| 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 |
0.657 |
|
| 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 |
0.577 |
|
| 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 |
0.495 |
|
| 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 |
0.571 |
|
| 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 |
0.653 |
|
| 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 |
0.318 |
|
| 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 |
0.304 |
|
| 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 |
0.579 |
|
| 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 |
0.31 |
|
| 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 |
0.359 |
|
| 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 |
0.352 |
|
| 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 |
0.648 |
|
| 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 |
0.304 |
|
| 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 |
0.373 |
|
| 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 |
0.625 |
|
| 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 |
0.31 |
|
| 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 |
0.337 |
|
| 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 |
0.624 |
|
| 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 |
0.703 |
|
| 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 |
0.321 |
|
| 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 |
0.317 |
|
| 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 |
0.757 |
|
| 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 |
0.302 |
|
| 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 |
0.303 |
|
| 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 |
0.383 |
|
| 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 |
0.521 |
|
| 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 |
0.339 |
|
| 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 |
0.409 |
|
| 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 |
0.63 |
|
| 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 |
0.389 |
|
| 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 |
0.517 |
|
| 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 |
0.349 |
|
| 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 |
0.311 |
|
| 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 |
0.482 |
|
| 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 |
0.345 |
|
| 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 |
0.341 |
|
| 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 |
0.491 |
|
| 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 |
0.59 |
|
| 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 |
0.366 |
|
| 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. DOI: 10.1007/S003390050891 |
0.309 |
|
| 1998 |
Pasquarello A, Car R. Identification of raman defect lines as signatures of ring structures in vitreous silica Physical Review Letters. 80: 5145-5147. DOI: 10.1103/Physrevlett.80.5145 |
0.303 |
|
| 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 |
0.37 |
|
| 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 |
0.304 |
|
| 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 |
0.347 |
|
| 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 |
0.307 |
|
| 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 |
0.531 |
|
| 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 |
0.33 |
|
| 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 |
0.302 |
|
| 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 |
0.529 |
|
| 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 |
0.304 |
|
| 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 |
0.317 |
|
| 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 |
0.312 |
|
| 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 |
0.353 |
|
| 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 |
0.349 |
|
| 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. DOI: 10.1103/Physrevlett.78.2811 |
0.308 |
|
| 1997 |
Car R. Density-functional theory of localized perturbations in solids Radiation Effects and Defects in Solids. 142: 91. DOI: 10.1080/10420159708211598 |
0.309 |
|
| 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 |
0.323 |
|
| 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 |
0.38 |
|
| 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 |
0.318 |
|
| 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 |
0.336 |
|
| 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 |
0.319 |
|
| 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 |
0.336 |
|
| 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 |
0.308 |
|
| 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 |
0.307 |
|
| 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 |
0.314 |
|
| 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 |
0.374 |
|
| 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 |
0.339 |
|
| 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 |
0.323 |
|
| 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 |
0.351 |
|
| 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 |
0.413 |
|
| 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 |
0.321 |
|
| 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 |
0.567 |
|
| 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 |
0.356 |
|
| 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 |
0.394 |
|
| 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 |
0.36 |
|
| 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 |
0.551 |
|
| 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 |
0.617 |
|
| 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 |
0.524 |
|
| 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 |
0.356 |
|
| 1993 |
Mauri F, Car R, Tosatti E. Canonical Statistical Averages of Coupled Quantum-Classical Systems Europhysics Letters (Epl). 24: 431-436. DOI: 10.1209/0295-5075/24/6/001 |
0.309 |
|
| 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 |
0.566 |
|
| 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 |
0.328 |
|
| 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 |
0.644 |
|
| 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 |
0.644 |
|
| 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 |
0.513 |
|
| 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 |
0.577 |
|
| 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 |
0.345 |
|
| 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 |
0.383 |
|
| 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 |
0.355 |
|
| 1991 |
Brocks G, Kelly PJ, Car R. Binding and diffusion of a Si adatom on the Si(100) surface. Physical Review Letters. 66: 1729-1732. PMID 10043292 DOI: 10.1103/Physrevlett.66.1729 |
0.303 |
|
| 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 |
0.554 |
|
| 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 |
0.538 |
|
| 1991 |
Kumar V, Car R. Structure, growth, and bonding nature of Mg clusters. Physical Review. B, Condensed Matter. 44: 8243-8255. PMID 9998758 DOI: 10.1103/Physrevb.44.8243 |
0.301 |
|
| 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 |
0.529 |
|
| 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 |
0.48 |
|
| 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 |
0.593 |
|
| 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 |
0.508 |
|
| 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 |
0.319 |
|
| 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 |
0.345 |
|
| 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 |
0.455 |
|
| 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 |
0.455 |
|
| 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 |
0.647 |
|
| 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 |
0.487 |
|
| 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 |
0.459 |
|
| 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 |
0.466 |
|
| 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 |
0.561 |
|
| 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 |
0.648 |
|
| 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 |
0.533 |
|
| 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 |
0.473 |
|
| 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 |
0.426 |
|
| 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 |
0.499 |
|
| 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 |
0.478 |
|
| 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 |
0.527 |
|
| 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 |
0.615 |
|
| 1989 |
Car R, Parrinello M. First-Principles Molecular Dynamics Simulations of Disordered Materials Europhysics News. 20: 69-72. DOI: 10.1051/Epn/19892005069 |
0.459 |
|
| 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 |
0.441 |
|
| 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 |
0.488 |
|
| 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 |
0.551 |
|
| 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 |
0.515 |
|
| 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 |
0.538 |
|
| 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 |
0.367 |
|
| 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 |
0.544 |
|
| 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 |
0.574 |
|
| 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 |
0.44 |
|
| 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 |
0.617 |
|
| 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 |
0.494 |
|
| 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 |
0.525 |
|
| 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 |
0.439 |
|
| 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 |
0.535 |
|
| 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 |
0.45 |
|
| 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 |
0.332 |
|
| 1985 |
Pantelides ST, Car R, Kelly PJ, Oshiyama A. Defect Structure and Dynamics in Silicon Mrs Proceedings. 63. DOI: 10.1557/Proc-63-7 |
0.479 |
|
| 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 |
0.607 |
|
| 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 |
0.369 |
|
| 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 |
0.437 |
|
| 1984 |
Martins JL, Car R. Forces in pseudopotential molecular calculations The Journal of Chemical Physics. 80: 1525-1528. DOI: 10.1063/1.446901 |
0.33 |
|
| 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 |
0.457 |
|
| 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 |
0.603 |
|
| 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 |
0.508 |
|
| 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 |
0.47 |
|
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