Edoardo AprÓ
Edoardo AprÓ
Verified email at pnnl.gov - Homepage
Cited by
Cited by
NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
M Valiev, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ Van Dam, ...
Computer Physics Communications 181 (9), 1477-1489, 2010
R Dovesi, VR Saunders, C Roetti, M Causa, NM Harrison, R Orlando, ...
University of Torino, 1996
High performance computational chemistry: An overview of NWChem a distributed parallel application
RA Kendall, E Apra, ...
Comput. Phys. Commun 128, 260, 2000
NWChem A Computational Chemistry Package for Parallel Computers, Version 5.0
TL Windus, S Hirata, MT Hackler, Y Zhao, PD Fan, RJ Harrison, M Dupuis, ...
Pacific Northwest National Laboratory: Washington, 2006
NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1 (2007)
EJ Bylaska, WA de Jong, K Kowalski, TP Straatsma, M Valiev, D Wang, ...
Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 0
Ab initio study of MnO and NiO
MD Towler, NL Allan, NM Harrison, VR Saunders, WC Mackrodt, E Apra
Physical Review B 50 (8), 5041, 1994
NWCHEM, Version 4.7, a computational chemistry package for parallel computers
E AprÓ, TL Windus, TP Straatsma
Pacific Northwest National Laboratory, Richland, WA, 99352-0999, 2005
Advances, applications and performance of the global arrays shared memory programming toolkit
J Nieplocha, B Palmer, V Tipparaju, M Krishnan, H Trease, E AprÓ
The International Journal of High Performance Computing Applications 20 (2á…, 2006
NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.6 (2004)
TP Straatsma, E AprÓ, TL Windus, EJ Bylaska, W de Jong, S Hirata, ...
Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 0
High-level ab initio calculations for the four low-lying families of minima of (H2O) 20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials
GS Fanourgakis, E Apra, SS Xantheas
The Journal of chemical physics 121 (6), 2655-2663, 2004
The binding energies of the D2d and S4 water octamer isomers: High-level electronic structure and empirical potential results
SS Xantheas, E AprÓ
The Journal of chemical physics 120 (2), 823-828, 2004
High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16
S Yoo, E AprÓ, XC Zeng, SS Xantheas
The Journal of Physical Chemistry Letters 1 (20), 3122-3127, 2010
Ab initio Hartree-Fock treatment of ionic and semi-ionic compounds: state of the art
R Dovesi, C Roetti, C Freyria-Fava, E Apra, VR Saunders, NM Harrison
Philosophical Transactions of the Royal Society of London A: Mathematicalá…, 1992
Ab initio study of the structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl
M Prencipe, A Zupan, R Dovesi, E AprÓ, VR Saunders
Physical Review B 51 (6), 3391, 1995
Computational approaches to the chemical conversion of carbon dioxide
D Cheng, FR Negreiros, E AprÓ, A Fortunelli
ChemSusChem 6 (6), 944-965, 2013
A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory
S Hirata, CG Zhan, E Apra, TL Windus, DA Dixon
Journal of Physical Chemistry A 107 (47), 10154-10158, 2003
Parallel computational chemistry made easier: The development of NWChem
DE Bernholdt, E Apra, HA FrŘchtl, MF Guest, RJ Harrison, RA Kendall, ...
International Journal of Quantum Chemistry 56 (S29), 475-483, 1995
Density-functional global optimization of gold nanoclusters
E AprÓ, R Ferrando, A Fortunelli
Physical Review B 73 (20), 205414, 2006
Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO
WC Mackrodt, NM Harrison, VR Saunders, NL Allan, MD Towler, E Apra, ...
Philosophical Magazine A 68 (4), 653-666, 1993
Amorphization mechanism of icosahedral metal nanoclusters
E AprÓ, F Baletto, R Ferrando, A Fortunelli
Physical review letters 93 (6), 065502, 2004
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