| Year |
Citation |
Score |
| 2020 |
Pérez Ramírez L, Gallet JJ, Bournel F, Lim F, Carniato S, Rochet F, Yazyev OV, Pasquarello A, Magnano E, Bondino F. Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and ab initio Photoelectron Spectroscopy. The Journal of Physical Chemistry. A. PMID 32491866 DOI: 10.1021/Acs.Jpca.0C03458 |
0.363 |
|
| 2020 |
Gono P, Pasquarello A. Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship. The Journal of Chemical Physics. 152: 104712. PMID 32171198 DOI: 10.1063/1.5143235 |
0.304 |
|
| 2020 |
Falletta S, Wiktor J, Pasquarello A. Finite-size corrections of defect energy levels involving ionic polarization Physical Review B. 102: 41115. DOI: 10.1103/Physrevb.102.041115 |
0.353 |
|
| 2020 |
Bischoff T, Reshetnyak I, Pasquarello A. Band alignment at the CaF 2 / Si ( 111 ) interface through advanced electronic structure calculations Physical Review B. 101: 235302. DOI: 10.1103/Physrevb.101.235302 |
0.431 |
|
| 2020 |
Lyu S, Pasquarello A. Band alignment at β-Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations Applied Physics Letters. 117: 102103. DOI: 10.1063/5.0020442 |
0.365 |
|
| 2019 |
Pizzochero M, Ambrosio F, Pasquarello A. Picture of the wet electron: a localized transient state in liquid water. Chemical Science. 10: 7442-7448. PMID 32180919 DOI: 10.1039/C8Sc05101A |
0.357 |
|
| 2019 |
Wiktor J, Pasquarello A. Electron and Hole Polarons at the BiVO-Water Interface. Acs Applied Materials & Interfaces. 11: 18423-18426. PMID 31021076 DOI: 10.1021/Acsami.9B03566 |
0.376 |
|
| 2019 |
Bischoff T, Reshetnyak I, Pasquarello A. Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals Physical Review B. 99. DOI: 10.24435/Materialscloud:2019.0039/V1 |
0.388 |
|
| 2019 |
Bischoff T, Wiktor J, Chen W, Pasquarello A. Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites Physical Review Materials. 3: 123802. DOI: 10.1103/Physrevmaterials.3.123802 |
0.371 |
|
| 2019 |
Guo Z, Ambrosio F, Pasquarello A. Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina Physical Review Applied. 11: 24040. DOI: 10.1103/Physrevapplied.11.024040 |
0.347 |
|
| 2019 |
Gono P, Ambrosio F, Pasquarello A. Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2–Water Interface Journal of Physical Chemistry C. 123: 18467-18474. DOI: 10.1021/Acs.Jpcc.9B05015 |
0.34 |
|
| 2019 |
Bouzid A, Gono P, Pasquarello A. Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics Journal of Catalysis. 375: 135-139. DOI: 10.1016/J.Jcat.2019.05.025 |
0.311 |
|
| 2019 |
Bouzid A, Pasquarello A. Defect Formation Energies of Interstitial C, Si, and Ge Impurities in β‐Ga2O3 Physica Status Solidi-Rapid Research Letters. 13: 1800633. DOI: 10.1002/Pssr.201800633 |
0.39 |
|
| 2018 |
Ambrosio F, Pasquarello A. Reactivity and energy level of a localized hole in liquid water. Physical Chemistry Chemical Physics : Pccp. 20: 30281-30289. PMID 30484442 DOI: 10.1039/C8Cp03682A |
0.376 |
|
| 2018 |
Wiktor J, Reshetnyak I, Strach M, Scarongella M, Buonsanti R, Pasquarello A. Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of β-CuVO. The Journal of Physical Chemistry Letters. 9: 5698-5703. PMID 30193068 DOI: 10.1021/Acs.Jpclett.8B02323 |
0.348 |
|
| 2018 |
Ambrosio F, Guo Z, Pasquarello A. Absolute Energy Levels of Liquid Water. The Journal of Physical Chemistry Letters. PMID 29846074 DOI: 10.1021/Acs.Jpclett.8B00891 |
0.419 |
|
| 2018 |
Bouzid A, Pasquarello A. Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential. The Journal of Physical Chemistry Letters. PMID 29589437 DOI: 10.1021/Acs.Jpclett.8B00573 |
0.36 |
|
| 2018 |
Chen W, Miceli G, Rignanese G, Pasquarello A. Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.073803 |
0.307 |
|
| 2018 |
Miceli G, Chen W, Reshetnyak I, Pasquarello A. Nonempirical hybrid functionals for band gaps and polaronic distortions in solids Physical Review B. 97. DOI: 10.1103/Physrevb.97.121112 |
0.347 |
|
| 2018 |
Wiktor J, Ambrosio F, Pasquarello A. Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation Journal of Materials Chemistry. 6: 16863-16867. DOI: 10.1039/C8Ta06466K |
0.373 |
|
| 2018 |
Guo Z, Ambrosio F, Pasquarello A. Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes Journal of Materials Chemistry. 6: 11804-11810. DOI: 10.1039/C8Ta02179A |
0.317 |
|
| 2018 |
Ambrosio F, Wiktor J, Angelis FD, Pasquarello A. Origin of low electron–hole recombination rate in metal halide perovskites Energy and Environmental Science. 11: 101-105. DOI: 10.1039/C7Ee01981E |
0.348 |
|
| 2018 |
Wiktor J, Ambrosio F, Pasquarello A. Role of Polarons in Water Splitting: The Case of BiVO4 Acs Energy Letters. 3: 1693-1697. DOI: 10.1021/Acsenergylett.8B00938 |
0.405 |
|
| 2018 |
Ambrosio F, Wiktor J, Pasquarello A. pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4–Water Interface from the Band Alignment Acs Energy Letters. 3: 829-834. DOI: 10.1021/Acsenergylett.8B00104 |
0.357 |
|
| 2018 |
Gono P, Wiktor J, Ambrosio F, Pasquarello A. Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction Acs Catalysis. 8: 5847-5851. DOI: 10.1021/Acscatal.8B01120 |
0.306 |
|
| 2018 |
Guo Z, Ambrosio F, Chen W, Gono P, Pasquarello A. Alignment of Redox Levels at Semiconductor-Water Interfaces Chemistry of Materials. 30: 94-111. DOI: 10.1021/Acs.Chemmater.7B02619 |
0.411 |
|
| 2017 |
Wiktor J, Ambrosio F, Pasquarello A. Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water. The Journal of Chemical Physics. 147: 216101. PMID 29221373 DOI: 10.1063/1.5006146 |
0.337 |
|
| 2017 |
Bouzid A, Pasquarello A. Electron trap states at InGaAs/oxide interfaces under inversion through constant Fermi-level ab initio molecular dynamics. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 29: 505702. PMID 29130889 DOI: 10.1088/1361-648X/Aa9A00 |
0.434 |
|
| 2017 |
Wiktor J, Rothlisberger U, Pasquarello A. Predictive Determination of Band Gaps of Inorganic Halide Perovskites. The Journal of Physical Chemistry Letters. 8: 5507-5512. PMID 29077408 DOI: 10.1021/Acs.Jpclett.7B02648 |
0.419 |
|
| 2017 |
Wiktor J, Bruneval F, Pasquarello A. Partial Molar Volumes of Aqua Ions from First Principles. Journal of Chemical Theory and Computation. 13: 3427-3431. PMID 28683201 DOI: 10.1021/Acs.Jctc.7B00474 |
0.331 |
|
| 2017 |
Ambrosio F, Miceli G, Pasquarello A. Electronic Levels of Excess Electrons in Liquid Water. The Journal of Physical Chemistry Letters. 8: 2055-2059. PMID 28407469 DOI: 10.1021/Acs.Jpclett.7B00699 |
0.337 |
|
| 2017 |
Bouzid A, Pasquarello A. Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics. Journal of Chemical Theory and Computation. 13: 1769-1777. PMID 28252954 DOI: 10.1021/Acs.Jctc.6B01232 |
0.346 |
|
| 2017 |
Wiktor J, Reshetnyak I, Ambrosio F, Pasquarello A. Comprehensive modeling of the band gap and absorption spectrum of BiVO4 Physical Review Materials. 1: 22401. DOI: 10.1103/Physrevmaterials.1.022401 |
0.396 |
|
| 2017 |
Chen W, Pasquarello A. Accuracy of G W for calculating defect energy levels in solids Physical Review B. 96: 20101. DOI: 10.1103/Physrevb.96.020101 |
0.421 |
|
| 2017 |
Bouzid A, Pasquarello A. Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs Physical Review Applied. 8: 14010. DOI: 10.1103/Physrevapplied.8.014010 |
0.429 |
|
| 2017 |
Colleoni D, Pourtois G, Pasquarello A. Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces Applied Physics Letters. 110: 111602. DOI: 10.1063/1.4977980 |
0.401 |
|
| 2017 |
Meli R, Miceli G, Pasquarello A. Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity Applied Physics Letters. 110: 72101. DOI: 10.1063/1.4975934 |
0.351 |
|
| 2017 |
Evangelisti F, Stiefel M, Guseva O, Nia RP, Hauert R, Hack E, Jeurgens LPH, Ambrosio F, Pasquarello A, Schmutz P, Cancellieri C. Electronic and structural characterization of barrier-type amorphous aluminium oxide Electrochimica Acta. 224: 503-516. DOI: 10.1016/J.Electacta.2016.12.090 |
0.376 |
|
| 2016 |
Chen W, Ambrosio F, Miceli G, Pasquarello A. Ab initio Electronic Structure of Liquid Water. Physical Review Letters. 117: 186401. PMID 27835004 DOI: 10.1103/Physrevlett.117.186401 |
0.416 |
|
| 2016 |
Colleoni D, Pasquarello A. Diffusion of interstitial oxygen in silicon and germanium: a hybrid functional study. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 495801. PMID 27731307 DOI: 10.1088/0953-8984/28/49/495801 |
0.398 |
|
| 2016 |
Miceli G, Hutter J, Pasquarello A. Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets. Journal of Chemical Theory and Computation. 12: 3456-62. PMID 27434607 DOI: 10.1021/Acs.Jctc.6B00271 |
0.588 |
|
| 2016 |
Ambrosio F, Miceli G, Pasquarello A. Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study. The Journal of Physical Chemistry. B. 120: 7456-70. PMID 27404717 DOI: 10.1021/Acs.Jpcb.6B03876 |
0.391 |
|
| 2016 |
Wiktor J, Pasquarello A. Absolute deformation potentials of two-dimensional materials Physical Review B. 94: 245411. DOI: 10.1103/Physrevb.94.245411 |
0.358 |
|
| 2016 |
Miceli G, Pasquarello A. Self-compensation due to point defects in Mg-doped GaN Physical Review B. 93: 165207. DOI: 10.1103/Physrevb.93.165207 |
0.322 |
|
| 2016 |
Guo Z, Ambrosio F, Pasquarello A. Oxygen defects in amorphous Al2O3: A hybrid functional study Applied Physics Letters. 109: 62903. DOI: 10.1063/1.4961125 |
0.385 |
|
| 2015 |
Ambrosio F, Miceli G, Pasquarello A. Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals. The Journal of Chemical Physics. 143: 244508. PMID 26723693 DOI: 10.1063/1.4938189 |
0.448 |
|
| 2015 |
Chen W, Pasquarello A. First-principles determination of defect energy levels through hybrid density functionals and GW. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 27: 133202. PMID 25744104 DOI: 10.1088/0953-8984/27/13/133202 |
0.424 |
|
| 2015 |
Miceli G, de Gironcoli S, Pasquarello A. Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions. The Journal of Chemical Physics. 142: 034501. PMID 25612714 DOI: 10.1063/1.4905333 |
0.337 |
|
| 2015 |
Colleoni D, Miceli G, Pasquarello A. Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study Physical Review B. 92: 125304. DOI: 10.1103/Physrevb.92.125304 |
0.436 |
|
| 2015 |
Chen W, Pasquarello A. Accurate band gaps of extended systems via efficient vertex corrections in G W Physical Review B. 92: 41115. DOI: 10.1103/Physrevb.92.041115 |
0.353 |
|
| 2015 |
Colleoni D, Miceli G, Pasquarello A. Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study Applied Physics Letters. 107: 211601. DOI: 10.1063/1.4936240 |
0.461 |
|
| 2015 |
Colleoni D, Pasquarello A. Interfacial Ga-As suboxide: Structural and electronic properties Applied Physics Letters. 107: 31605. DOI: 10.1063/1.4927311 |
0.45 |
|
| 2015 |
Colleoni D, Miceli G, Pasquarello A. Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface Microelectronic Engineering. 147: 260-263. DOI: 10.1016/J.Mee.2015.04.117 |
0.338 |
|
| 2015 |
Miceli G, Pasquarello A. Energetics of native point defects in GaN Microelectronic Engineering. 147: 51-54. DOI: 10.1016/J.Mee.2015.04.015 |
0.429 |
|
| 2014 |
Colleoni D, Miceli G, Pasquarello A. Origin of Fermi-level pinning at GaAs surfaces and interfaces. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 26: 492202. PMID 25372411 DOI: 10.1088/0953-8984/26/49/492202 |
0.385 |
|
| 2014 |
Chen W, Pasquarello A. Band-edge positions in G W : Effects of starting point and self-consistency Physical Review B. 90: 165133. DOI: 10.1103/Physrevb.90.165133 |
0.349 |
|
| 2014 |
Binder JF, Pasquarello A. Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study Physical Review B. 89: 245306. DOI: 10.1103/Physrevb.89.245306 |
0.433 |
|
| 2014 |
Steiner K, Chen W, Pasquarello A. Band offsets of lattice-matched semiconductor heterojunctions through hybrid functionals and G 0 W 0 Physical Review B. 89: 205309. DOI: 10.1103/Physrevb.89.205309 |
0.411 |
|
| 2014 |
Vidmer A, Sclauzero G, Pasquarello A. Infrared spectra of jennite and tobermorite from first-principles Cement and Concrete Research. 60: 11-23. DOI: 10.1016/J.Cemconres.2014.03.004 |
0.373 |
|
| 2014 |
Colleoni D, Pasquarello A. The OAs defect in GaAs: A hybrid density functional study Applied Surface Science. 291: 6-10. DOI: 10.1016/J.Apsusc.2013.09.063 |
0.376 |
|
| 2014 |
Sclauzero G, Pasquarello A. Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles Applied Surface Science. 291: 64-68. DOI: 10.1016/J.Apsusc.2013.09.031 |
0.302 |
|
| 2014 |
Miceli G, Pasquarello A. Defect levels at GaAs/Al2O3 interfaces: As–As dimer vs. Ga dangling bond Applied Surface Science. 291: 16-19. DOI: 10.1016/J.Apsusc.2013.07.150 |
0.427 |
|
| 2013 |
Komsa HP, Pasquarello A. Finite-size supercell correction for charged defects at surfaces and interfaces. Physical Review Letters. 110: 095505. PMID 23496724 DOI: 10.1103/Physrevlett.110.095505 |
0.376 |
|
| 2013 |
Chen W, Pasquarello A. Erratum: Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory [Phys. Rev. B 86, 035134 (2012)] Physical Review B. 88: 119906. DOI: 10.1103/Physrevb.88.119906 |
0.333 |
|
| 2013 |
Chen W, Pasquarello A. Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory Physical Review B. 88: 115104. DOI: 10.1103/Physrevb.88.115104 |
0.386 |
|
| 2013 |
Colleoni D, Pasquarello A. Assignment of Fermi-level pinning and optical transitions to the (AsGa)2-OAs center in oxygen-doped GaAs Applied Physics Letters. 103: 142108. DOI: 10.1063/1.4824309 |
0.386 |
|
| 2013 |
Miceli G, Pasquarello A. Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals Applied Physics Letters. 103: 41602. DOI: 10.1063/1.4816661 |
0.448 |
|
| 2013 |
Miceli G, Pasquarello A. First principles study of As 2p core-level shifts at GaAs/Al2O3 interfaces Applied Physics Letters. 102: 201607. DOI: 10.1063/1.4807730 |
0.435 |
|
| 2013 |
Colleoni D, Pasquarello A. Amphoteric defects in GaAs leading to Fermi-level pinning Microelectronic Engineering. 109: 50-53. DOI: 10.1016/J.Mee.2013.03.068 |
0.381 |
|
| 2013 |
Miceli G, Pasquarello A. Defect energy levels of the As-As dimer at InGaAs/oxide interfaces Microelectronic Engineering. 109: 60-63. DOI: 10.1016/J.Mee.2013.03.053 |
0.444 |
|
| 2013 |
Sclauzero G, Pasquarello A. First-principles study of H adsorption on graphene/SiC(0001) Physica Status Solidi B-Basic Solid State Physics. 250: 2523-2528. DOI: 10.1002/Pssb.201300084 |
0.301 |
|
| 2012 |
Komsa HP, Pasquarello A. Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionals. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 045801. PMID 22214854 DOI: 10.1088/0953-8984/24/4/045801 |
0.374 |
|
| 2012 |
Komsa H, Rantala TT, Pasquarello A. Finite-size supercell correction schemes for charged defect calculations Physical Review B. 86: 45112. DOI: 10.1103/Physrevb.86.045112 |
0.344 |
|
| 2012 |
Chen W, Pasquarello A. Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory Physical Review B. 86: 35134. DOI: 10.1103/Physrevb.86.035134 |
0.399 |
|
| 2012 |
Binder JF, Broqvist P, Komsa H, Pasquarello A. Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals Physical Review B. 85: 245305. DOI: 10.1103/Physrevb.85.245305 |
0.462 |
|
| 2012 |
Sclauzero G, Pasquarello A. Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation Physical Review B. 85: 161405. DOI: 10.1103/Physrevb.85.161405 |
0.321 |
|
| 2012 |
Binder JF, Broqvist P, Pasquarello A. Stability of valence alternation pairs across the substoichiometric region at Ge/GeO2 interfaces Physica B-Condensed Matter. 407: 2939-2942. DOI: 10.1016/J.Physb.2011.08.075 |
0.396 |
|
| 2012 |
Broqvist P, Binder JF, Pasquarello A. First principles study of electronic and structural properties of the Ge/GeO2 interface Physica B-Condensed Matter. 407: 2926-2931. DOI: 10.1016/J.Physb.2011.08.037 |
0.446 |
|
| 2012 |
Komsa H, Pasquarello A. Intrinsic defects in GaAs and InGaAs through hybrid functional calculations Physica B-Condensed Matter. 407: 2833-2837. DOI: 10.1016/J.Physb.2011.08.030 |
0.426 |
|
| 2012 |
Komsa H, Rantala T, Pasquarello A. Comparison between various finite-size supercell correction schemes for charged defect calculations Physica B-Condensed Matter. 407: 3063-3067. DOI: 10.1016/J.Physb.2011.08.028 |
0.37 |
|
| 2012 |
Sclauzero G, Pasquarello A. Low-strain interface models for epitaxial graphene on SiC(0001) ☆ Diamond and Related Materials. 23: 178-183. DOI: 10.1016/J.Diamond.2011.11.001 |
0.334 |
|
| 2011 |
Giacomazzi L, Massobrio C, Pasquarello A. Vibrational properties of vitreous GeSe2 with the Becke-Lee-Yang-Parr density functional. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 295401. PMID 21705832 DOI: 10.1088/0953-8984/23/29/295401 |
0.38 |
|
| 2011 |
Devynck F, Alkauskas A, Broqvist P, Pasquarello A. Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO 2 interface through hybrid functionals Physical Review B. 84: 235320. DOI: 10.1103/Physrevb.84.235320 |
0.448 |
|
| 2011 |
Alkauskas A, Pasquarello A. Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case Physical Review B. 84: 125206. DOI: 10.1103/Physrevb.84.125206 |
0.444 |
|
| 2011 |
Komsa H, Pasquarello A. Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs Physical Review B. 84: 75207. DOI: 10.1103/Physrevb.84.075207 |
0.408 |
|
| 2011 |
Devynck F, Alkauskas A, Broqvist P, Pasquarello A. Defect levels of carbon-related defects at the SiC/SiO2 interface from hybrid functionals Physical Review B. 83. DOI: 10.1103/Physrevb.83.195319 |
0.404 |
|
| 2011 |
Kibalchenko M, Yates JR, Massobrio C, Pasquarello A. Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts Journal of Physical Chemistry C. 115: 7755-7759. DOI: 10.1021/Jp201345E |
0.339 |
|
| 2011 |
Sclauzero G, Pasquarello A. Stability and charge transfer at the interface between SiC(0001) and epitaxial graphene Microelectronic Engineering. 88: 1478-1481. DOI: 10.1016/J.Mee.2011.03.138 |
0.304 |
|
| 2011 |
Binder JF, Broqvist P, Pasquarello A. Charge trapping in substoichiometric germanium oxide Microelectronic Engineering. 88: 1428-1431. DOI: 10.1016/J.Mee.2011.03.133 |
0.44 |
|
| 2011 |
Komsa H, Pasquarello A. Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals Microelectronic Engineering. 88: 1436-1439. DOI: 10.1016/J.Mee.2011.03.081 |
0.441 |
|
| 2011 |
Broqvist P, Binder JF, Pasquarello A. Band offsets at Ge/GeO2 interfaces: Effect of different interfacial bonding patterns Microelectronic Engineering. 88: 1467-1470. DOI: 10.1016/J.Mee.2011.03.047 |
0.447 |
|
| 2011 |
Binder JF, Broqvist P, Pasquarello A. Electron density of states at Ge/oxide interfaces due to GeOx formation Microelectronic Engineering. 88: 391-394. DOI: 10.1016/J.Mee.2010.09.006 |
0.444 |
|
| 2011 |
Alkauskas A, Broqvist P, Pasquarello A. Defect Levels Through Hybrid Density Functionals: Insights and Applications Physica Status Solidi B-Basic Solid State Physics. 248: 775-789. DOI: 10.1002/Pssb.201046195 |
0.428 |
|
| 2010 |
Kibalchenko M, Yates JR, Pasquarello A. First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 145501. PMID 21389530 DOI: 10.1088/0953-8984/22/14/145501 |
0.309 |
|
| 2010 |
Kibalchenko M, Yates JR, Massobrio C, Pasquarello A. Structural assignments of NMR chemical shifts in Gex Se 1-x glasses via first-principles calculations for GeSe2, Ge4 Se9, and GeSe crystals Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.020202 |
0.345 |
|
| 2010 |
Komsa H, Broqvist P, Pasquarello A. Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term Physical Review B. 81: 205118. DOI: 10.1103/Physrevb.81.205118 |
0.397 |
|
| 2010 |
Dahinden P, Broqvist P, Pasquarello A. Charge transition levels of nitrogen dangling bonds at Si/SiO2 interfaces: A first-principles study Physical Review B. 81. DOI: 10.1103/Physrevb.81.085331 |
0.45 |
|
| 2010 |
Broqvist P, Alkauskas A, Pasquarello A. Erratum: Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels [Phys. Rev. B80, 085114 (2009)] Physical Review B. 81. DOI: 10.1103/Physrevb.81.039903 |
0.321 |
|
| 2010 |
Broqvist P, Binder JF, Pasquarello A. Formation of substoichiometric GeOx at the Ge-HfO2 interface Applied Physics Letters. 97: 202908. DOI: 10.1063/1.3518491 |
0.422 |
|
| 2010 |
Komsa H, Pasquarello A. Dangling bond charge transition levels in AlAs, GaAs, and InAs Applied Physics Letters. 97: 191901. DOI: 10.1063/1.3515422 |
0.398 |
|
| 2010 |
Binder JF, Broqvist P, Pasquarello A. Electron trapping in substoichiometric germanium oxide Applied Physics Letters. 97: 92903. DOI: 10.1063/1.3486175 |
0.425 |
|
| 2010 |
Broqvist P, Alkauskas A, Pasquarello A. A hybrid functional scheme for defect levels and band alignments at semiconductor–oxide interfaces Physica Status Solidi (a). 207: 270-276. DOI: 10.1002/Pssa.200982444 |
0.453 |
|
| 2009 |
Carvalho A, Alkauskas A, Pasquarello A, Tagantsev AK, Setter N. A hybrid density functional study of lithium in ZnO: Stability, ionization levels, and diffusion Physical Review B. 80: 195205. DOI: 10.1103/Physrevb.80.195205 |
0.429 |
|
| 2009 |
Broqvist P, Alkauskas A, Pasquarello A. Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels Physical Review B. 80: 85114. DOI: 10.1103/Physrevb.80.085114 |
0.403 |
|
| 2009 |
Sljivancanin Z, Brune H, Pasquarello A. Nitrogen fixation at passivated Fe nanoclusters supported by an oxide surface: Identification of viable reaction routes using density functional calculations Physical Review B. 80: 75407. DOI: 10.1103/Physrevb.80.075407 |
0.323 |
|
| 2009 |
Massobrio C, Celino M, Salmon PS, Martin RA, Micoulaut M, Pasquarello A. Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4 Physical Review B. 79: 174201. DOI: 10.1103/Physrevb.79.174201 |
0.369 |
|
| 2009 |
Giacomazzi L, Umari P, Pasquarello A. Medium-range structure of vitreous SiO2 obtained through first-principles investigation of vibrational spectra Physical Review B. 79: 64202. DOI: 10.1103/Physrevb.79.064202 |
0.38 |
|
| 2009 |
Broqvist P, Alkauskas A, Godet J, Pasquarello A. Publisher's Note: “First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack” [J. Appl. Phys. 105, 061603 (2009)] Journal of Applied Physics. 105: 122415. DOI: 10.1063/1.3134523 |
0.355 |
|
| 2009 |
Broqvist P, Binder JF, Pasquarello A. Band offsets at the Ge/GeO2 interface through hybrid density functionals Applied Physics Letters. 94: 141911. DOI: 10.1063/1.3116612 |
0.448 |
|
| 2009 |
Broqvist P, Alkauskas A, Godet J, Pasquarello A. First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack Journal of Applied Physics. 105: 61603. DOI: 10.1063/1.3055347 |
0.464 |
|
| 2009 |
Carvalho A, Alkauskas A, Pasquarello A, Tagantsev AK, Setter N. Li-related defects in ZnO: Hybrid functional calculations Physica B-Condensed Matter. 404: 4797-4799. DOI: 10.1016/J.Physb.2009.08.165 |
0.412 |
|
| 2009 |
Binder JF, Broqvist P, Pasquarello A. First principles study of substoichiometric germanium oxides Microelectronic Engineering. 86: 1760-1762. DOI: 10.1016/J.Mee.2009.03.101 |
0.423 |
|
| 2009 |
Broqvist P, Binder JF, Pasquarello A. Atomistic model structure of the Ge(100)-GeO2 interface Microelectronic Engineering. 86: 1589-1591. DOI: 10.1016/J.Mee.2009.03.087 |
0.4 |
|
| 2008 |
Alkauskas A, Broqvist P, Devynck F, Pasquarello A. Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations. Physical Review Letters. 101: 106802. PMID 18851241 DOI: 10.1103/Physrevlett.101.106802 |
0.417 |
|
| 2008 |
Alkauskas A, Broqvist P, Pasquarello A. Defect energy levels in density functional calculations: alignment and band gap problem. Physical Review Letters. 101: 046405. PMID 18764348 DOI: 10.1103/Physrevlett.101.046405 |
0.43 |
|
| 2008 |
Shaltaf R, Rignanese GM, Gonze X, Giustino F, Pasquarello A. Band offsets at the Si/SiO2 interface from many-body perturbation theory. Physical Review Letters. 100: 186401. PMID 18518396 DOI: 10.1103/Physrevlett.100.186401 |
0.413 |
|
| 2008 |
Alkauskas A, Broqvist P, Pasquarello A. Charge state of the O 2 molecule during silicon oxidation through hybrid functional calculations Physical Review B. 78: 161305. DOI: 10.1103/Physrevb.78.161305 |
0.411 |
|
| 2008 |
Giustino F, Pasquarello A. First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to the Si(100): H2O surface Physical Review B. 78: 75307. DOI: 10.1103/Physrevb.78.075307 |
0.366 |
|
| 2008 |
Broqvist P, Alkauskas A, Pasquarello A. Defect levels of dangling bonds in silicon and germanium through hybrid functionals Physical Review B. 78: 75203. DOI: 10.1103/Physrevb.78.075203 |
0.403 |
|
| 2008 |
Massobrio C, Pasquarello A. Short and intermediate range order in amorphous GeSe2 Physical Review B. 77: 144207. DOI: 10.1103/Physrevb.77.144207 |
0.334 |
|
| 2008 |
Broqvist P, Alkauskas A, Pasquarello A. Band alignments and defect levels in Si–HfO2 gate stacks: Oxygen vacancy and Fermi-level pinning Applied Physics Letters. 92: 132911. DOI: 10.1063/1.2907704 |
0.438 |
|
| 2008 |
Devynck F, Pasquarello A. Band gap opening at the 6H-SiC(0001) surface passivated by an epitaxial silicon oxynitride layer: A first-principles investigation Surface Science. 602: 2989-2993. DOI: 10.1016/J.Susc.2008.07.036 |
0.36 |
|
| 2008 |
Broqvist P, Alkauskas A, Pasquarello A. Charge transition levels of the Ge dangling bond defect at Ge/insulator interfaces Materials Science in Semiconductor Processing. 11: 226-229. DOI: 10.1016/J.Mssp.2008.10.010 |
0.438 |
|
| 2007 |
Giacomazzi L, Pasquarello A. Vibrational spectra of vitreous SiO and vitreous GeO from first principles. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 19: 415112. PMID 28192324 DOI: 10.1088/0953-8984/19/41/415112 |
0.349 |
|
| 2007 |
Massobrio C, Pasquarello A. Structural properties of amorphous GeSe. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 19: 415111. PMID 28192323 DOI: 10.1088/0953-8984/19/41/415111 |
0.372 |
|
| 2007 |
Godet J, Giustino F, Pasquarello A. Proton-induced fixed positive charge at the Si(100)-SiO2 interface. Physical Review Letters. 99: 126102. PMID 17930523 DOI: 10.1103/Physrevlett.99.126102 |
0.425 |
|
| 2007 |
Broqvist P, Pasquarello A. Structural and electronic properties of oxygen vacancies in monoclinic HfO2 Mrs Proceedings. 996. DOI: 10.1557/Proc-0996-H01-08 |
0.408 |
|
| 2007 |
Umari P, Pasquarello A. Hyper-Raman Spectrum of Vitreous Silica from First Principles Physical Review Letters. 98: 176402. DOI: 10.1103/Physrevlett.98.176402 |
0.332 |
|
| 2007 |
Devynck F, Giustino F, Broqvist P, Pasquarello A. Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO2 interface model: Classical molecular dynamics simulations and density functional calculations Physical Review B. 76: 75351. DOI: 10.1103/Physrevb.76.075351 |
0.483 |
|
| 2007 |
Giacomazzi L, Massobrio C, Pasquarello A. First-principles investigation of the structural and vibrational properties of vitreous GeSe2 Physical Review B. 75: 174207. DOI: 10.1103/Physrevb.75.174207 |
0.399 |
|
| 2007 |
Massobrio C, Pasquarello A. Microscopic origin of concentration fluctuations over intermediate range distances in network-forming disordered systems Physical Review B. 75: 14206. DOI: 10.1103/Physrevb.75.014206 |
0.315 |
|
| 2007 |
Godet J, Broqvist P, Pasquarello A. Hydrogen in Si(100)–SiO2–HfO2 gate stacks: Relevant charge states and their location Applied Physics Letters. 91: 262901. DOI: 10.1063/1.2828027 |
0.404 |
|
| 2007 |
Capron N, Broqvist P, Pasquarello A. Migration of oxygen vacancy in HfO2 and across the HfO2∕SiO2 interface: A first-principles investigation Applied Physics Letters. 91: 192905. DOI: 10.1063/1.2807282 |
0.376 |
|
| 2007 |
Devynck F, Šljivančanin Ž, Pasquarello A. Electronic properties of an epitaxial silicon oxynitride layer on a 6H-SiC(0001) surface: A first-principles investigation Applied Physics Letters. 91: 61930. DOI: 10.1063/1.2769949 |
0.398 |
|
| 2007 |
Broqvist P, Pasquarello A. Band gaps and dielectric constants of amorphous hafnium silicates: A first-principles investigation Applied Physics Letters. 90: 82907. DOI: 10.1063/1.2643300 |
0.403 |
|
| 2007 |
Alkauskas A, Pasquarello A. Effect of improved band-gap description in density functional theory on defect energy levels in α-quartz Physica B-Condensed Matter. 401: 670-673. DOI: 10.1016/J.Physb.2007.09.048 |
0.373 |
|
| 2007 |
Devynck F, Pasquarello A. Semiconductor defects at the 4H-SiC(0001)/SiO2 interface Physica B-Condensed Matter. 401: 556-559. DOI: 10.1016/J.Physb.2007.09.020 |
0.372 |
|
| 2007 |
Alkauskas A, Pasquarello A. Alignment of hydrogen-related defect levels at the Si-SiO2 interface Physica B-Condensed Matter. 401: 546-549. DOI: 10.1016/J.Physb.2007.09.018 |
0.4 |
|
| 2007 |
Godet J, Pasquarello A. Protons at the Si-SiO2 interface: a first principle investigation Microelectronic Engineering. 84: 2035-2038. DOI: 10.1016/J.Mee.2007.04.122 |
0.42 |
|
| 2007 |
Broqvist P, Pasquarello A. First principles investigation of defects at interfaces between silicon and amorphous high-κ oxides Microelectronic Engineering. 84: 2022-2027. DOI: 10.1016/J.Mee.2007.04.075 |
0.44 |
|
| 2007 |
Broqvist P, Pasquarello A. Amorphous hafnium silicates: structural, electronic and dielectric properties Microelectronic Engineering. 84: 2416-2419. DOI: 10.1016/J.Mee.2007.04.013 |
0.383 |
|
| 2006 |
Godet J, Pasquarello A. Proton diffusion mechanism in amorphous SiO2. Physical Review Letters. 97: 155901. PMID 17155340 DOI: 10.1103/Physrevlett.97.155901 |
0.332 |
|
| 2006 |
Giustino F, Pasquarello A. Mixed Wannier-Bloch functions for electrons and phonons in periodic systems. Physical Review Letters. 96: 216403. PMID 16803259 DOI: 10.1103/Physrevlett.96.216403 |
0.338 |
|
| 2006 |
Yazyev OV, Pasquarello A. Origin of fine structure in si photoelectron spectra at silicon surfaces and interfaces. Physical Review Letters. 96: 157601. PMID 16712196 DOI: 10.1103/Physrevlett.96.157601 |
0.394 |
|
| 2006 |
Giacomazzi L, Umari P, Pasquarello A. Vibrational spectra of vitreous germania from first-principles Physical Review B. 74: 155208. DOI: 10.1103/Physrevb.74.155208 |
0.383 |
|
| 2006 |
Bongiorno A, Pasquarello A, Hybertsen MS, Feldman LC. Ion scattering simulations of theSi(100)−SiO2interface Physical Review B. 74. DOI: 10.1103/Physrevb.74.075316 |
0.38 |
|
| 2006 |
Broqvist P, Pasquarello A. Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments Applied Physics Letters. 89: 262904. DOI: 10.1063/1.2424441 |
0.41 |
|
| 2005 |
Stirling A, Pasquarello A. An electronegativity-induced spin repulsion effect. The Journal of Physical Chemistry. A. 109: 8385-90. PMID 16834231 DOI: 10.1021/Jp053335H |
0.316 |
|
| 2005 |
Giustino F, Pasquarello A. Infrared spectra at surfaces and interfaces from first principles: evolution of the spectra across the Si(100)-SiO2 interface. Physical Review Letters. 95: 187402. PMID 16383945 DOI: 10.1103/Physrevlett.95.187402 |
0.373 |
|
| 2005 |
Umari P, Pasquarello A. Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra. Physical Review Letters. 95: 137401. PMID 16197176 DOI: 10.1103/Physrevlett.95.137401 |
0.339 |
|
| 2005 |
Giacomazzi L, Umari P, Pasquarello A. Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra. Physical Review Letters. 95: 075505. PMID 16196794 DOI: 10.1103/Physrevlett.95.075505 |
0.346 |
|
| 2005 |
Bongiorno A, Pasquarello A. Comment on "Structural analysis of the SiO2/Si(100) interface by means of photoelectron diffraction". Physical Review Letters. 94: 189601; discussion 1. PMID 15904418 DOI: 10.1103/Physrevlett.94.189601 |
0.317 |
|
| 2005 |
Dubois V, Pasquarello A. Ab initio molecular dynamics of liquid hydrogen chloride. The Journal of Chemical Physics. 122: 114512. PMID 15836234 DOI: 10.1063/1.1869972 |
0.342 |
|
| 2005 |
Scandolo S, Giannozzi P, Cavazzoni C, De Gironcoli S, Pasquarello A, Baroni S. First-principles codes for computational crystallography in the Quantum-ESPRESSO package Zeitschrift Fur Kristallographie. 220: 574-579. DOI: 10.1524/Zkri.220.5.574.65062 |
0.341 |
|
| 2005 |
Giustino F, Pasquarello A. Theory of atomic-scale dielectric permittivity at insulator interfaces Physical Review B. 71: 144104. DOI: 10.1103/Physrevb.71.144104 |
0.407 |
|
| 2005 |
Stirling A, Pasquarello A. Modelling of paramagnetic trivalent silicon defect centres in amorphous silica and at Si–SiO2 interfaces Journal of Physics: Condensed Matter. 17. DOI: 10.1088/0953-8984/17/21/006 |
0.411 |
|
| 2005 |
Rignanese G, Pasquarello A. Modelling of dielectric constants of amorphous Zr silicates Journal of Physics: Condensed Matter. 17. DOI: 10.1088/0953-8984/17/21/005 |
0.312 |
|
| 2005 |
Giustino F, Bongiorno A, Pasquarello A. Atomistic models of the Si(100)–SiO2 interface: structural, electronic and dielectric properties Journal of Physics: Condensed Matter. 17. DOI: 10.1088/0953-8984/17/21/003 |
0.404 |
|
| 2005 |
Bongiorno A, Pasquarello A. Atomic-scale modelling of kinetic processes occurring during silicon oxidation Journal of Physics: Condensed Matter. 17. DOI: 10.1088/0953-8984/17/21/002 |
0.362 |
|
| 2005 |
Giustino F, Bongiorno A, Pasquarello A. Equivalent oxide thickness of a thin oxide interlayer in gate insulator stacks on silicon Applied Physics Letters. 86: 192901. DOI: 10.1063/1.1923185 |
0.302 |
|
| 2005 |
Giustino F, Pasquarello A. Electronic and dielectric properties of a suboxide interlayer at the silicon–oxide interface in MOS devices Surface Science. 586: 183-191. DOI: 10.1016/J.Susc.2005.05.012 |
0.382 |
|
| 2005 |
Godet J, Pasquarello A. Ab initio study of charged states of H in amorphous SiO2 Microelectronic Engineering. 80: 288-291. DOI: 10.1016/J.Mee.2005.04.082 |
0.353 |
|
| 2005 |
Giustino F, Pasquarello A. Infrared properties of ultrathin oxides on Si(100) Microelectronic Engineering. 80: 420-423. DOI: 10.1016/J.Mee.2005.04.025 |
0.379 |
|
| 2005 |
Devynck F, Giustino F, Pasquarello A. Abrupt model interface for the 4H(1000)SiC-SiO2 interface Microelectronic Engineering. 80: 38-41. DOI: 10.1016/J.Mee.2005.04.021 |
0.38 |
|
| 2005 |
Umari P, Pasquarello A. Infrared and Raman spectra of disordered materials from first principles Diamond and Related Materials. 14: 1255-1261. DOI: 10.1016/J.Diamond.2004.12.007 |
0.353 |
|
| 2005 |
Rignanese G, Rocquefelte X, Gonze X, Pasquarello A. Titanium oxides and silicates as high-κ dielectrics: A first-principles investigation International Journal of Quantum Chemistry. 101: 793-801. DOI: 10.1002/Qua.20339 |
0.332 |
|
| 2004 |
Burlakov VM, Briggs GA, Sutton AP, Bongiorno A, Pasquarello A. Modeling phase separation in nonstoichiometric silica. Physical Review Letters. 93: 135501. PMID 15524732 DOI: 10.1103/Physrevlett.93.135501 |
0.322 |
|
| 2004 |
Bongiorno A, Pasquarello A. Reaction of the oxygen molecule at the Si(100)-SiO2 interface during silicon oxidation. Physical Review Letters. 93: 086102. PMID 15447201 DOI: 10.1103/Physrevlett.93.086102 |
0.355 |
|
| 2004 |
Giustino F, Bongiorno A, Pasquarello A. Electronic Structure at Realistic Si(100)-SiO2 Interfaces Japanese Journal of Applied Physics. 43: 7895-7898. DOI: 10.1143/Jjap.43.7895 |
0.44 |
|
| 2004 |
Bongiorno A, Pasquarello A. Multiscale modeling of oxygen diffusion through the oxide during silicon oxidation Physical Review B. 70: 195312. DOI: 10.1103/Physrevb.70.195312 |
0.354 |
|
| 2004 |
Massobrio C, Celino M, Pasquarello A. Charge fluctuations and concentration fluctuations at intermediate-range distances in the disordered network-forming materials SiO2, SiSe2, and GeSe2 Physical Review B. 70: 174202. DOI: 10.1103/Physrevb.70.174202 |
0.322 |
|
| 2004 |
Oda T, Pasquarello A. Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study Physical Review B - Condensed Matter and Materials Physics. 70. DOI: 10.1103/Physrevb.70.134402 |
0.318 |
|
| 2004 |
Rignanese G, Gonze X, Pasquarello A. Erratum: First-principles study of structural, electronic, dynamical, and dielectric properties of zircon [Phys. Rev. B63, 104305 (2001)] Physical Review B. 70. DOI: 10.1103/Physrevb.70.099904 |
0.305 |
|
| 2004 |
Umari P, Gonze X, Pasquarello A. Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme Physical Review B. 69. DOI: 10.1103/Physrevb.69.235102 |
0.338 |
|
| 2004 |
Rignanese G, Gonze X, Jun G, Cho K, Pasquarello A. First-principles investigation of high-κdielectrics: Comparison between the silicates and oxides of hafnium and zirconium Physical Review B. 69. DOI: 10.1103/Physrevb.69.184301 |
0.335 |
|
| 2004 |
Bongiorno A, Pasquarello A, Hybertsen MS, Feldman L. Silicon crystal distortions at the Si(100)–SiO2 interface from analysis of ion-scattering Microelectronic Engineering. 72: 197-200. DOI: 10.1016/J.Mee.2003.12.036 |
0.337 |
|
| 2004 |
Dubois V, Umari P, Pasquarello A. Dielectric susceptibility of dipolar molecular liquids by ab initio molecular dynamics: Application to liquid HCl Chemical Physics Letters. 390: 193-198. DOI: 10.1016/J.Cplett.2004.04.021 |
0.335 |
|
| 2004 |
Umari P, Pasquarello A. Finite electric field in density functional calculations with periodic boundary conditions Computational Materials Science. 30: 116-119. DOI: 10.1016/J.Commatsci.2004.01.018 |
0.338 |
|
| 2004 |
Bongiorno A, Pasquarello A. Atomistic model structure of the Si(1 0 0)–SiO2 interface from a synthesis of experimental data Applied Surface Science. 234: 190-196. DOI: 10.1016/J.Apsusc.2004.05.020 |
0.393 |
|
| 2003 |
Giustino F, Umari P, Pasquarello A. Dielectric discontinuity at interfaces in the atomic-scale limit: permittivity of ultrathin oxide films on silicon. Physical Review Letters. 91: 267601. PMID 14754090 DOI: 10.1103/Physrevlett.91.267601 |
0.366 |
|
| 2003 |
Bongiorno A, Pasquarello A, Hybertsen MS, Feldman LC. Transition structure at the Si(100)-SiO2 interface. Physical Review Letters. 90: 186101. PMID 12786026 DOI: 10.1103/Physrevlett.90.186101 |
0.356 |
|
| 2003 |
Umari P, Gonze X, Pasquarello A. Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum. Physical Review Letters. 90: 027401. PMID 12570576 DOI: 10.1103/Physrevlett.90.027401 |
0.36 |
|
| 2003 |
Giustino F, Pasquarello A. Atomic-scale investigation of the dielectric screening at the interface between silicon and its oxide Mrs Proceedings. 786. DOI: 10.1557/Proc-786-E5.1 |
0.36 |
|
| 2003 |
Pasquarello A, Resta R. Dynamical monopoles and dipoles in a condensed molecular system: The case of liquid water Physical Review B. 68: 174302. DOI: 10.1103/Physrevb.68.174302 |
0.339 |
|
| 2003 |
Umari P, Pasquarello A. Polarizability and dielectric constant in density-functional supercell calculations with discrete k-point samplings Physical Review B. 68: 85114. DOI: 10.1103/Physrevb.68.085114 |
0.315 |
|
| 2003 |
Massobrio C, Pasquarello A. Absence of charge-charge correlations at intermediate-range distances in disordered network-forming materials Physical Review B. 68: 20201. DOI: 10.1103/Physrevb.68.020201 |
0.33 |
|
| 2003 |
Umari P, Pasquarello A. First-principles analysis of the Raman spectrum of vitreous silica: comparison with the vibrational density of states Journal of Physics: Condensed Matter. 15. DOI: 10.1088/0953-8984/15/16/304 |
0.337 |
|
| 2003 |
Oda T, Pasquarello A. Structural and magnetic correlations in liquid oxygen: an ab initio molecular dynamics study Journal of Physics: Condensed Matter. 15. DOI: 10.1088/0953-8984/15/1/310 |
0.324 |
|
| 2003 |
Bongiorno A, Pasquarello A. Atomistic structure of the Si(100)–SiO2 interface: A synthesis of experimental data Applied Physics Letters. 83: 1417-1419. DOI: 10.1063/1.1604470 |
0.417 |
|
| 2002 |
Oda T, Pasquarello A. Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: occurrence of O4 molecular units. Physical Review Letters. 89: 197204. PMID 12443145 DOI: 10.1103/Physrevlett.89.197204 |
0.34 |
|
| 2002 |
Umari P, Pasquarello A. Ab initio molecular dynamics in a finite homogeneous electric field. Physical Review Letters. 89: 157602. PMID 12366023 DOI: 10.1103/Physrevlett.89.157602 |
0.34 |
|
| 2002 |
Rignanese GM, Detraux F, Gonze X, Bongiorno A, Pasquarello A. Dielectric constants of Zr silicates: a first-principles study. Physical Review Letters. 89: 117601. PMID 12225168 DOI: 10.1103/Physrevlett.89.117601 |
0.374 |
|
| 2002 |
Bongiorno A, Pasquarello A. Oxygen diffusion through the disordered oxide network during silicon oxidation. Physical Review Letters. 88: 125901. PMID 11909480 DOI: 10.1103/Physrevlett.88.125901 |
0.328 |
|
| 2002 |
Stirling A, Pasquarello A. First-principles modeling of paramagnetic Si dangling-bond defects in amorphous SiO2 Physical Review B. 66: 245201. DOI: 10.1103/Physrevb.66.245201 |
0.422 |
|
| 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 |
0.396 |
|
| 2002 |
Haerle R, Riedo E, Pasquarello A, Baldereschi A. sp2/sp3 hybridization ratio in amorphous carbon from C 1s core-level shifts: X-ray photoelectron spectroscopy and first-principles calculation Physical Review B - Condensed Matter and Materials Physics. 65: 451011-451019. DOI: 10.1103/Physrevb.65.045101 |
0.393 |
|
| 2002 |
Giustino F, Bongiorno A, Pasquarello A. Modeling of Si 2p core-level shifts at Si-(ZrO2)(x)(SiO2)(1-x) interfaces Applied Physics Letters. 81: 4233-4235. DOI: 10.1063/1.1526172 |
0.37 |
|
| 2002 |
Bongiorno A, Pasquarello A. Atomic structure at the Si(001)–SiO2 interface: from the interpretation of Si 2p core-level shifts to a model structure Materials Science and Engineering B-Advanced Functional Solid-State Materials. 96: 102-106. DOI: 10.1016/S0921-5107(02)00299-4 |
0.388 |
|
| 2002 |
Umari P, Pasquarello A. Modeling of the Raman spectrum of vitreous silica: concentration of small ring structures Physica B-Condensed Matter. 316: 572-574. DOI: 10.1016/S0921-4526(02)00576-8 |
0.342 |
|
| 2002 |
Bongiorno A, Pasquarello A. Energetics of oxygen species in crystalline and amorphous SiO2: a first-principles investigation Solid-State Electronics. 46: 1873-1878. DOI: 10.1016/S0038-1101(02)00158-2 |
0.304 |
|
| 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 |
Rignanese G, Detraux F, Gonze X, Pasquarello A. First-principles study of dynamical and dielectric properties of tetragonal zirconia Physical Review B. 64. DOI: 10.1103/Physrevb.64.134301 |
0.371 |
|
| 2001 |
Rignanese G, Gonze X, Pasquarello A. First-principles study of structural, electronic, dynamical, and dielectric properties of zircon Physical Review B. 63. DOI: 10.1103/Physrevb.63.104305 |
0.421 |
|
| 2001 |
Umari P, Pasquarello A, Corso AD. Raman scattering intensities in α-quartz: A first-principles investigation Physical Review B. 63: 94305. DOI: 10.1103/Physrevb.63.094305 |
0.346 |
|
| 2001 |
Rignanese G, Pasquarello A. Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts Physical Review B. 63: 75307. DOI: 10.1103/Physrevb.63.075307 |
0.399 |
|
| 2001 |
Massobrio C, Pasquarello A. Origin of the first sharp diffraction peak in the structure factor of disordered network-forming systems: Layers or voids? Journal of Chemical Physics. 114: 7976-7979. DOI: 10.1063/1.1365108 |
0.302 |
|
| 2001 |
Haerle R, Pasquarello A, Baldereschi A. First-principle study of C 1s core-level shifts in amorphous carbon Computational Materials Science. 22: 67-72. DOI: 10.1016/S0927-0256(01)00167-7 |
0.383 |
|
| 2001 |
Rignanese G-, Pasquarello A. Nitrogen 1s core-level shifts at the NH3 saturated Si(100)-2 x 1 surface: a first-principles study Surface Science. 490. DOI: 10.1016/S0039-6028(01)01343-7 |
0.359 |
|
| 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 |
0.388 |
|
| 2000 |
Bongiorno A, Pasquarello A. Validity of the bond-energy picture for the energetics at Si-SiO2 interfaces Physical Review B. 62: 16326-16329. DOI: 10.1103/Physrevb.62.R16326 |
0.395 |
|
| 2000 |
Pasquarello A. Vibrational amplitudes in vitreous silica Physical Review B. 61: 3951-3959. DOI: 10.1103/Physrevb.61.3951 |
0.378 |
|
| 2000 |
Massobrio C, Van Roon FHM, Pasquarello A, De Leeuw SW. Breakdown of intermediate-range order in liquid GeSe2 at high temperatures Journal of Physics Condensed Matter. 12: L697-L704. DOI: 10.1088/0953-8984/12/46/102 |
0.335 |
|
| 2000 |
Raghavachari K, Pasquarello A, Eng J, Hybertsen MS. Chemisorption pathways and Si2p core-level shifts for the interaction of spherosiloxane clusters with Si(100): Implications for photoemission in Si/SiO2 systems Applied Physics Letters. 76: 3873-3875. DOI: 10.1063/1.126805 |
0.405 |
|
| 2000 |
Rignanese G, Pasquarello A. First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure Applied Physics Letters. 76: 553-555. DOI: 10.1063/1.125815 |
0.35 |
|
| 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 |
0.349 |
|
| 2000 |
Pasquarello A. Formation energy of threefold coordinated oxygen in SiO2 systems Applied Surface Science. 166: 451-454. DOI: 10.1016/S0169-4332(00)00467-0 |
0.401 |
|
| 1999 |
Pasquarello A. Network transformation processes during oxidation of silicon Microelectronic Engineering. 48: 89-94. DOI: 10.1016/S0167-9317(99)00345-7 |
0.38 |
|
| 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 |
0.333 |
|
| 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 |
0.344 |
|
| 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 |
0.354 |
|
| 1998 |
Massobrio C, Pasquarello A, Corso AD. Structural and electronic properties of small Cun clusters using generalized-gradient approximations within density functional theory Journal of Chemical Physics. 109: 6626-6630. DOI: 10.1063/1.477313 |
0.367 |
|
| 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 |
0.379 |
|
| 1998 |
Massobrio C, Pasquarello A, Corso AD. A first principles study of small Cun clusters based on local-density and generalized-gradient approximations to density functional theory Computational Materials Science. 10: 463-467. DOI: 10.1016/S0927-0256(97)00124-9 |
0.314 |
|
| 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 |
0.319 |
|
| 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 |
0.412 |
|
| 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 |
0.376 |
|
| 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 |
0.417 |
|
| 1997 |
Dal Corso A, Pasquarello A, Baldereschi A. Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials Physical Review B - Condensed Matter and Materials Physics. 56: R11369-R11372. DOI: 10.1103/Physrevb.56.R11369 |
0.348 |
|
| 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 |
0.386 |
|
| 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 DOI: 10.1103/Physrevb.54.8913 |
0.311 |
|
| 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 |
0.416 |
|
| 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 |
0.419 |
|
| 1996 |
Massobrio C, Pasquarello A, Car R. First-principles studies of Cu clusters Surface Review and Letters. 3: 287-291. DOI: 10.1142/S0218625X9600053X |
0.302 |
|
| 1996 |
Pasquarello A. First-principles study of Si 2p core-level shifts at water and hydrogen covered Si(001)2×1 surfaces Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures. 14: 2809. DOI: 10.1116/1.588837 |
0.362 |
|
| 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 |
0.393 |
|
| 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 |
0.38 |
|
| 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 |
0.391 |
|
| 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 |
0.337 |
|
| 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 |
0.329 |
|
| 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 |
0.387 |
|
| 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 |
0.395 |
|
| 1995 |
Holtz PO, Zhao QX, Ferreira AC, Monemar B, Pasquarello A, Sundaram M, Merz JL, Gossard AC. The electronic structure of the acceptor and its bound exciton in a GaAs/AlGaAs QW Solid State Communications. 93: 466-466. DOI: 10.1016/0038-1098(95)80048-4 |
0.308 |
|
| 1994 |
Zhao QX, Holtz PO, Pasquarello A, Monemar B, Ferreira AC, Sundaram M, Merz JL, Gossard AC. Magnetic properties of the S-like bound hole states in GaAs/AlxGa1-xAs quantum wells. Physical Review. B, Condensed Matter. 49: 10794-10797. PMID 10009919 DOI: 10.1103/Physrevb.49.10794 |
0.345 |
|
| 1994 |
Holtz PO, Zhao QX, Ferreira AC, Monemar B, Pasquarello A, Sundaram M, Merz JL, Gossard AC. Magneto-optical studies of acceptors confined in GaAs/AlxGa1-xAs quantum wells. Physical Review. B, Condensed Matter. 50: 4901-4904. PMID 9976807 DOI: 10.1103/Physrevb.50.4901 |
0.316 |
|
| 1994 |
Zhao QX, Holtz PO, Pasquarello A, Monemar B, Willander M. Theoretical calculations of shallow acceptor states in GaAs/AlxGa1-xAs quantum wells in the presence of an external magnetic field. Physical Review B. 50: 2393-2398. PMID 9976457 DOI: 10.1103/Physrevb.50.2393 |
0.38 |
|
| 1994 |
Haddon RC, Pasquarello A. Magnetism of carbon clusters. Physical Review. B, Condensed Matter. 50: 16459-16463. PMID 9976033 DOI: 10.1103/Physrevb.50.16459 |
0.301 |
|
| 1994 |
Zhao QX, Pasquarello A, Holtz PO, Monemar B, Willander M. Infrared-Absorption Spectra Of Acceptors Confined In Gaas/Alxga1-Xas Quantum Wells In The Presence Of An External Magnetic Field Physical Review B. 50: 10953-10957. PMID 9975200 DOI: 10.1103/Physrevb.50.10953 |
0.37 |
|
| 1994 |
Campana L, Selloni A, Weber J, Pasquarello A, Papai I, Goursot A. First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite Chemical Physics Letters. 226: 245-250. DOI: 10.1016/0009-2614(94)00731-4 |
0.384 |
|
| 1993 |
Pasquarello A, Quattropani A. Application of variational techniques to time-dependent perturbation theory. Physical Review. B, Condensed Matter. 48: 5090-5094. PMID 10009022 DOI: 10.1103/Physrevb.48.5090 |
0.34 |
|
| 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 |
0.342 |
|
| 1992 |
Ekenberg U, Andreani LC, Pasquarello A. Hole subbands in quantum wells: Comparison between theory and hot-electron-acceptor-luminescence experiments Physical Review B. 46: 2625-2627. PMID 10003945 DOI: 10.1103/Physrevb.46.2625 |
0.353 |
|
| 1992 |
Pasquarello A, Andreani LC, Binggeli N, Quattropani A. Effective-state approach to second-order perturbation theory Epl. 17: 387-392. DOI: 10.1209/0295-5075/17/5/002 |
0.543 |
|
| 1991 |
Pasquarello A, Andreani LC. Variational Calculation of Fano Linewidth - Application to Excitons in Quantum-Wells Physical Review B. 44: 3162-3167. PMID 9999911 DOI: 10.1103/Physrevb.44.3162 |
0.325 |
|
| 1991 |
Fraizzoli S, Pasquarello A. Infrared Transitions between Shallow Acceptor States in Gaas-Ga1-Xalxas Quantum-Wells Physical Review B. 44: 1118-1127. PMID 9999620 DOI: 10.1103/Physrevb.44.1118 |
0.387 |
|
| 1991 |
Pasquarello A, Bastard G. Complex Pattern of Impurity States in Shallow Semiconductor Quantum-Wells Epl. 15: 447-451. DOI: 10.1209/0295-5075/15/4/014 |
0.318 |
|
| 1991 |
Fraizzoli S, Pasquarello A. Shallow Impurities in Gaas-Ga1-Xalxas Quantum-Wells Physica Scripta. 39: 182-187. DOI: 10.1088/0031-8949/1991/T39/028 |
0.412 |
|
| 1991 |
Pasquarello A, Quattropani A. Excitonic effects on the two-photon transition rate in quantum wells Superlattices and Microstructures. 9: 157-160. DOI: 10.1016/0749-6036(91)90273-T |
0.323 |
|
| 1991 |
Andreani LC, Pasquarello A. High exciton binding energies in GaAs/GaAlAs quantum wells Superlattices and Microstructures. 9: 1-4. DOI: 10.1016/0749-6036(91)90081-2 |
0.568 |
|
| 1990 |
Fraizzoli S, Pasquarello A. Binding energies of ground and excited states of shallow acceptors in GaAs/Ga1-xAlxAs quantum wells Physical Review B. 42: 5349-5352. PMID 9996106 DOI: 10.1103/Physrevb.42.5349 |
0.396 |
|
| 1989 |
Pasquarello A, Andreani LC, Buczko R. Binding energies of excited shallow acceptor states in GaAs/Ga1-xAlxAs quantum wells. Physical Review B. 40: 5602-5612. PMID 9992596 DOI: 10.1103/Physrevb.40.5602 |
0.311 |
|
| 1989 |
Andreani LC, Pasquarello A. Theory of excitons in GaAsGa1−xAlxAs quantum wells including valence band mixing Superlattices and Microstructures. 5: 59-63. DOI: 10.1016/0749-6036(89)90068-2 |
0.592 |
|
| 1988 |
Andreani LC, Pasquarello A. Effect of Subband Coupling on Exciton Binding Energies and Oscillator Strengths in GaAs-Ga
1-
x
Al
x
As Quantum Wells Europhysics Letters (Epl). 6: 259-264. DOI: 10.1209/0295-5075/6/3/012 |
0.587 |
|
| 1987 |
Andreani LC, Pasquarello A, Bassani F. Hole subbands in strained GaAs-Ga1-xAlxAs quantum wells: Exact solution of the effective-mass equation Physical Review B. 36: 5887-5894. PMID 9942266 DOI: 10.1103/Physrevb.36.5887 |
0.689 |
|
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