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Science (New York, N.Y.)|February 7, 2001
First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordinationA Pasquarello, I Petri, P S Salmon, et al.
Physical Review Letters|May 23, 2006
Origin of fine structure in si photoelectron spectra at silicon surfaces and interfacesOleg V Yazyev, Alfredo Pasquarello
Journal of Physics. Condensed Matter : an Institute of Physics Journal|January 5, 2012
Comparison of vacancy and antisite defects in GaAs and InGaAs through hybrid functionalsHannu-Pekka Komsa, Alfredo Pasquarello
Physical Review Letters|June 4, 2008
Effect of metal elements in catalytic growth of carbon nanotubesOleg V Yazyev, Alfredo Pasquarello
Physical Review Letters|September 16, 2000
Finite-temperature properties of Pb(Zr1-xTi(x))O3 alloys from first principlesBellaiche, Garcia, Vanderbilt
Physical Review Letters|September 16, 2000
Compositional inversion symmetry breaking in ferroelectric perovskitesSai, Meyer, Vanderbilt
Physical Review Letters|March 19, 2013
Finite-size supercell correction for charged defects at surfaces and interfacesHannu-Pekka Komsa, Alfredo Pasquarello
Physical Chemistry Chemical Physics : PCCP|June 16, 2015
First principles study of the atomic layer deposition of alumina by TMA-H2O-processTimo Weckman, Kari Laasonen
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|November 9, 2018
Atomic Layer Deposition of Zinc Oxide: Study on the Water Pulse Reactions from First-PrinciplesTimo Weckman, Kari Laasonen
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