| Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method J Enkovaara, C Rostgaard, JJ Mortensen, J Chen, M Dułak, L Ferrighi, ... Journal of Physics: Condensed Matter 22 (25), 253202, 2010 | 1832 | 2010 |
| Elemental: A new framework for distributed memory dense matrix computations J Poulson, B Marker, RA Van de Geijn, JR Hammond, NA Romero ACM Transactions on Mathematical Software (TOMS) 39 (2), 13, 2013 | 302 | 2013 |
| Investigation of catalytic finite-size-effects of platinum metal clusters L Li, AH Larsen, NA Romero, VA Morozov, C Glinsvad, F Abild-Pedersen, ... The journal of physical chemistry letters 4 (1), 222-226, 2012 | 274 | 2012 |
| Finite size effects in chemical bonding: from small clusters to solids J Kleis, J Greeley, NA Romero, VA Morozov, H Falsig, AH Larsen, J Lu, ... Catalysis letters 141 (8), 1067-1071, 2011 | 247 | 2011 |
| QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids J Kim, AT Baczewski, TD Beaudet, A Benali, MC Bennett, MA Berrill, ... Journal of Physics: Condensed Matter 30 (19), 195901, 2018 | 182 | 2018 |
| MADNESS: A multiresolution, adaptive numerical environment for scientific simulation RJ Harrison, G Beylkin, FA Bischoff, JA Calvin, GI Fann, J Fosso-Tande, ... SIAM Journal on Scientific Computing 38 (5), S123-S142, 2016 | 94 | 2016 |
| Application of diffusion Monte Carlo to materials dominated by van der Waals interactions A Benali, L Shulenburger, NA Romero, J Kim, OA von Lilienfeld Journal of chemical theory and computation 10 (8), 3417-3422, 2014 | 68 | 2014 |
| Predicting C H/π Interactions with Nonlocal Density Functional Theory J Hooper, VR Cooper, T Thonhauser, NA Romero, F Zerilli, DC Langreth ChemPhysChem 9 (6), 891-895, 2008 | 43 | 2008 |
| Performance characterization of global address space applications: a case study with NWChem JR Hammond, S Krishnamoorthy, S Shende, NA Romero, AD Malony Concurrency and Computation: Practice and Experience 24 (2), 135-154, 2012 | 37 | 2012 |
| GPAW-massively parallel electronic structure calculations with Python-based software J Enkovaara, NA Romero, S Shende, JJ Mortensen Procedia Computer Science 4, 17-25, 2011 | 34 | 2011 |
| Density-functional calculation of the shock Hugoniot for diamond NA Romero, WD Mattson Physical Review B 76 (21), 214113, 2007 | 34 | 2007 |
| Ab initio study of semiconducting carbon nanotubes adsorbed on the Si(100) surface: Diameter- and registration-dependent atomic configurations and electronic … S Barraza-Lopez, PM Albrecht, NA Romero, K Hess Journal of applied physics 100 (12), 124304, 2006 | 22 | 2006 |
| Electron-phonon interactions in -derived molecular solids NA Romero, J Kim, RM Martin Physical Review B 70 (14), 140504, 2004 | 17 | 2004 |
| Quantum Molecular Dynamics in the Post-Petaflops Era NA Romero, A Nakano, KM Riley, F Shimojo, RK Kalia, P Vashishta, ... Computer 48 (11), 33-41, 2015 | 15 | 2015 |
| Structure–Property of Lithium–Sulfur Nanoparticles via Molecular Dynamics Simulation Y Li, NA Romero, KC Lau ACS applied materials & interfaces 10 (43), 37575-37585, 2018 | 14 | 2018 |
| Metascalable quantum molecular dynamics simulations of hydrogen-on-demand K Nomura, RK Kalia, A Nakano, P Vashishta, K Shimamura, F Shimojo, ... Proceedings of the International Conference for High Performance Computing …, 2014 | 14 | 2014 |
| Recent performance improvements to the DFT and TDDFT in GAMESS ME Lasinski, NA Romero, ST Brown, JP Blaudeau Journal of computational chemistry 33 (7), 723-731, 2012 | 11 | 2012 |
| Argonne applications for the IBM Blue Gene/Q, Mira S Coghlan, K Kumaran, RM Loy, P Messina, V Morozov, JC Osborn, ... IBM Journal of Research and Development 57 (1/2), 12: 1-12: 11, 2013 | 10 | 2013 |
| Electronic structures and superconductivity of endohedrally doped solids from first principles NA Romero, J Kim, RM Martin Physical Review B 76 (20), 205405, 2007 | 10 | 2007 |
| Combining pseudopotential and all electron density functional theory for the efficient calculation of core spectra using a multiresolution approach LE Ratcliff, WS Thornton, ÁV Mayagoitia, NA Romero The Journal of Physical Chemistry A 123 (20), 4465-4474, 2019 | 6 | 2019 |
Jeffrey GreeleyPurdue UniversityVerified email at purdue.edu
