Takip et
Edoardo Aprà
Edoardo Aprà
Pacific Northwest National Laboratory
pnnl.gov üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
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
45622010
CRYSTAL95
R Dovesi, VR Saunders, C Roetti, M Causa, NM Harrison, R Orlando, ...
University of Torino, 1996
1166*1996
High performance computational chemistry: An overview of NWChem a distributed parallel application
RA Kendall, E Apra, ...
Comput. Phys. Commun 128, 260, 2000
8752000
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
817*2006
NWChem: Past, Present, and Future
E Aprà, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
Journal of Chemical Physics 152 (18), 184102, 2020
6752020
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
641*
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
5741994
Advances, applications and performance of the global arrays shared memory programming toolkit
J Nieplocha, B Palmer, V Tipparaju, M Krishnan, H Trease, E Aprà
The International Journal of High Performance Computing Applications 20 (2 …, 2006
4292006
NWCHEM, Version 4.7, a computational chemistry package for parallel computers
E Aprà, TL Windus, TP Straatsma
Pacific Northwest National Laboratory, Richland, WA, 99352-0999, 2005
293*2005
NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.6 (2004)
TP Straatsma, E Aprà, TL Windus, EJ Bylaska, W de Jong, S Hirata, ...
Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 0
251*
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
2502004
Computational approaches to the chemical conversion of carbon dioxide
D Cheng, FR Negreiros, E Aprà, A Fortunelli
ChemSusChem 6 (6), 944-965, 2013
1882013
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 Aprà, XC Zeng, SS Xantheas
The Journal of Physical Chemistry Letters 1 (20), 3122-3127, 2010
1882010
The binding energies of the D2d and S4 water octamer isomers: High-level electronic structure and empirical potential results
SS Xantheas, E Aprà
The Journal of chemical physics 120 (2), 823-828, 2004
1632004
Ab initio study of the structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl
M Prencipe, A Zupan, R Dovesi, E Aprà, VR Saunders
Physical Review B 51 (6), 3391, 1995
1461995
Amorphization mechanism of icosahedral metal nanoclusters
E Aprà, F Baletto, R Ferrando, A Fortunelli
Physical review letters 93 (6), 065502, 2004
1412004
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: Mathematical …, 1992
140*1992
Density-functional global optimization of gold nanoclusters
E Aprà, R Ferrando, A Fortunelli
Physical Review B 73 (20), 205414, 2006
137*2006
Complexation of the carbonate, nitrate, and acetate anions with the uranyl dication: density functional studies with relativistic effective core potentials
WA De Jong, E Aprà, TL Windus, JA Nichols, RJ Harrison, KE Gutowski, ...
The Journal of Physical Chemistry A 109 (50), 11568-11577, 2005
1322005
On the structural properties of NaCl: an ab initio study of the B1-B2 phase transition
E Apra, M Causa, M Prencipe, R Dovesi, VR Saunders
Journal of Physics: Condensed Matter 5 (18), 2969, 1993
1321993
Sistem, işlemi şu anda gerçekleştiremiyor. Daha sonra yeniden deneyin.
Makaleler 1–20