Edoardo Aprà

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Marat Valiev, Eric J. Bylaska, Niranjan Govind et al. · Computer Physics Communications · 2010 · 5.8K citations

Natural Sciences, Chemistry, High-performance Computing +12

High performance computational chemistry: An overview of NWChem a distributed parallel application

Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt et al. · Computer Physics Communications · 2000 · 740 citations

Computing, Chemistry, High-performance Computing +11

<i>Ab initio</i>study of MnO and NiO

M. D. Towler, Neil L. Allan, N. M. Harrison et al. · Physical review. B, Condensed matter · 1994 · 475 citations

Natural Sciences, Materials Science, Physics +17

Advances, Applications and Performance of the Global Arrays Shared Memory Programming Toolkit

Jarek Nieplocha, Bruce Palmer, Vinod Tipparaju et al. · The International Journal of High Performance Computing Applications · 2006 · 329 citations

Computing, Computer Science, High-performance Computing +17

High-level <i>ab initio</i> calculations for the four low-lying families of minima of (H2O)20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials

George S. Fanourgakis, Edoardo Aprà, Sotiris S. Xantheas · The Journal of Chemical Physics · 2004 · 203 citations

Natural Sciences, Chemistry, Physics +15