Edoardo Aprà

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Karol KowalskiPacific Northwest National LaboratoryEmail yang diverifikasi di pnnl.gov
Niri GovindPhysicist, Pacific Northwest National LaboratoryEmail yang diverifikasi di pnnl.gov
Eric BylaskaChemical Physics Theory Team, Pacific Northwest National LaboratoryEmail yang diverifikasi di pnnl.gov
Alessandro FortunelliResearch Director, CNR, ItalyEmail yang diverifikasi di cnr.it
Sotiris S. XantheasLaboratory Fellow, PNNL / Chemistry, University of WashingtonEmail yang diverifikasi di pnnl.gov
Robert J. HarrisonStony Brook UniversityEmail yang diverifikasi di stonybrook.edu
Bert de JongLawrence Berkeley National LaboratoryEmail yang diverifikasi di lbl.gov
Vinod TipparajuAdvanced Micro DevicesEmail yang diverifikasi di amd.com
Jonas WarnekeLeipzig UniversityEmail yang diverifikasi di uni-leipzig.de
Nicholas HarrisonImperial College LondonEmail yang diverifikasi di imperial.ac.uk
DUNYOU WANGShandong Normal UniversityEmail yang diverifikasi di sdnu.edu.cn
Mauro StenerProfessore di chimica fisica, Università di TriesteEmail yang diverifikasi di units.it
Daniel Mejia-RodriguezPNNL; University of Florida; CinvestavEmail yang diverifikasi di pnnl.gov
Patrick Z. El-KhouryPreviously at Pacific Northwest National LaboratoryEmail yang diverifikasi di pnnl.gov
Herbert FruchtlUniversity of St andrewsEmail yang diverifikasi di st-andrews.ac.uk
John NicholasBlade TherapeuticsEmail yang diverifikasi di blademed.com
Amala DassThe University of MississippiEmail yang diverifikasi di olemiss.edu
Fabio Negreiros RibeiroUniversidad Nacional de CordobaEmail yang diverifikasi di unc.edu.ar
So HirataMarvin T. Schmidt Professor, University of Illinois at Urbana-ChampaignEmail yang diverifikasi di illinois.edu
Sriram KrishnamoorthyGoogleEmail yang diverifikasi di google.com

Ikuti

Edoardo Aprà

Pacific Northwest National Laboratory

Email yang diverifikasi di pnnl.gov - Beranda

Chemistry


Judul Urutkan menurut kutipan Urutkan menurut tahun Urutkan menurut judul	Dikutip oleh Dikutip oleh	Tahun
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	4562	2010
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	874	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	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	675	2020
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	574	1994
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	429	2006
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	249	2004
Computational approaches to the chemical conversion of carbon dioxide D Cheng, FR Negreiros, E Aprà, A Fortunelli ChemSusChem 6 (6), 944-965, 2013	188	2013
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	188	2010
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	163	2004
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	146	1995
Amorphization mechanism of icosahedral metal nanoclusters E Aprà, F Baletto, R Ferrando, A Fortunelli Physical review letters 93 (6), 065502, 2004	141	2004
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	132	2005
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	132	1993

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