| QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ... Journal of physics: Condensed matter 21 (39), 395502, 2009 | 30626 | 2009 |
| Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials K Laasonen, A Pasquarello, R Car, C Lee, D Vanderbilt Physical Review B 47 (16), 10142, 1993 | 1687 | 1993 |
| Identification of Raman defect lines as signatures of ring structures in vitreous silica A Pasquarello, R Car Physical Review Letters 80 (23), 5145, 1998 | 548 | 1998 |
| Finite-size supercell correction schemes for charged defect calculations HP Komsa, TT Rantala, A Pasquarello Physical Review B—Condensed Matter and Materials Physics 86 (4), 045112, 2012 | 528 | 2012 |
| Accurate theory of excitons in GaAs-As quantum wells LC Andreani, A Pasquarello Physical Review B 42 (14), 8928, 1990 | 474 | 1990 |
| hybridization ratio in amorphous carbon from C core-level shifts: X-ray photoelectron spectroscopy and first-principles calculation R Haerle, E Riedo, A Pasquarello, A Baldereschi Physical Review B 65 (4), 045101, 2001 | 451 | 2001 |
| Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K A Pasquarello, K Laasonen, R Car, C Lee, D Vanderbilt Physical review letters 69 (13), 1982, 1992 | 448 | 1992 |
| Organic cathode for aqueous Zn-ion batteries: taming a unique phase evolution toward stable electrochemical cycling D Kundu, P Oberholzer, C Glaros, A Bouzid, E Tervoort, A Pasquarello, ... Chemistry of materials 30 (11), 3874-3881, 2018 | 441 | 2018 |
| First solvation shell of the Cu (II) aqua ion: evidence for fivefold coordination A Pasquarello, I Petri, PS Salmon, O Parisel, R Car, É Tóth, DH Powell, ... Science 291 (5505), 856-859, 2001 | 436 | 2001 |
| Ab initio Molecular Dynamics in a Finite Homogeneous Electric Field P Umari, A Pasquarello Physical Review Letters 89 (15), 157602, 2002 | 426 | 2002 |
| Fully unconstrained approach to noncollinear magnetism: application to small Fe clusters T Oda, A Pasquarello, R Car Physical review letters 80 (16), 3622, 1998 | 366 | 1998 |
| Defect energy levels in density functional calculations: Alignment and band gap problem A Alkauskas, P Broqvist, A Pasquarello Physical review letters 101 (4), 046405, 2008 | 357 | 2008 |
| Structural and Electronic Properties of Liquid and Amorphous Si: An Ab Initio Molecular Dynamics Study J Sarnthein, A Pasquarello, R Car Physical review letters 74 (23), 4682, 1995 | 346 | 1995 |
| Defect levels through hybrid density functionals: Insights and applications A Alkauskas, P Broqvist, A Pasquarello physica status solidi (b) 248 (4), 775-789, 2011 | 327 | 2011 |
| Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids A Dal Corso, A Pasquarello, A Baldereschi, R Car Physical Review B 53 (3), 1180, 1996 | 309 | 1996 |
| Interface structure between silicon and its oxide by first-principles molecular dynamics A Pasquarello, MS Hybertsen, R Car Nature 396 (6706), 58-60, 1998 | 306 | 1998 |
| Hole subbands in strained GaAs-As quantum wells: Exact solution of the effective-mass equation LC Andreani, A Pasquarello, F Bassani Physical Review B 36 (11), 5887, 1987 | 301 | 1987 |
| Effect of metal elements in catalytic growth of carbon nanotubes OV Yazyev, A Pasquarello Physical review letters 100 (15), 156102, 2008 | 280 | 2008 |
| First-principles codes for computational crystallography in the Quantum-ESPRESSO package S Scandolo, P Giannozzi, C Cavazzoni, S de Gironcoli, A Pasquarello, ... Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 574-579, 2005 | 278 | 2005 |
| Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations A Alkauskas, P Broqvist, F Devynck, A Pasquarello Physical review letters 101 (10), 106802, 2008 | 275 | 2008 |
Roberto CarRalph W Dornte Professor in Chemistry, Princeton University 確認したメール アドレス: princeton.edu
