GPAW - massively parallel electronic structure calculations with Python-based software. - Jussi Enkovaara; Nichols A. Romero; Sameer Shende; Jens J. Mortensen (ICCS, 2011)

Performance characterization of global address space applications: a case study with NWChem. - Jeff R. Hammond; Sriram Krishnamoorthy; Sameer Shende; Nichols A. Romero; Allen D. Malony (Concurr. Comput. Pract. Exp., 2012)

Recent performance improvements to the DFT and TDDFT in GAMESS. - Michael E. Lasinski; Nichols A. Romero; Shawn T. Brown; Jean-Philippe Blaudeau (J. Comput. Chem., 2012)

Argonne applications for the IBM Blue Gene/Q, Mira. - Susan Coghlan; Kalyan Kumaran; Raymond M. Loy; Paul Messina; Vitali A. Morozov; James C. Osborn; Scott Parker; Katherine Riley; Nichols A. Romero; Timothy J. Williams (IBM J. Res. Dev., 2013)

Elemental: A New Framework for Distributed Memory Dense Matrix Computations. - Jack Poulson; Bryan Marker; Robert A. van de Geijn; Jeff R. Hammond; Nichols A. Romero (ACM Trans. Math. Softw., 2013)

Metascalable Quantum Molecular Dynamics Simulations of Hydrogen-on-Demand. - Ken-ichi Nomura; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Kohei Shimamura; Fuyuki Shimojo; Manaschai Kunaseth; Paul C. Messina; Nichols A. Romero (SC, 2014)

Quantum Molecular Dynamics in the Post-Petaflops Era. - Nichols A. Romero; Aiichiro Nakano; Katherine Riley; Fuyuki Shimojo; Rajiv K. Kalia; Priya Vashishta; Paul C. Messina (Computer, 2015)

Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture. - Nichols A. Romero; Christian Glinsvad; Ask Hjorth Larsen; Jussi Enkovaara; Sameer Shende; Vitali A. Morozov; Jens J. Mortensen (Concurr. Comput. Pract. Exp., 2015)

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation. - Robert J. Harrison; Gregory Beylkin; Florian A. Bischoff; Justus A. Calvin; George I. Fann; Jacob Fosso-Tande; Diego Galindo; Jeff R. Hammond; Rebecca Hartman-Baker; Judith C. Hill; Jun Jia; Jakob S. Kottmann; et al. (CoRR, 2015)

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation. - Robert J. Harrison; Gregory Beylkin; Florian A. Bischoff; Justus A. Calvin; George I. Fann; Jacob Fosso-Tande; Diego Galindo; Jeff R. Hammond; Rebecca Hartman-Baker; Judith C. Hill; Jun Jia; Jakob S. Kottmann; et al. (SIAM J. Sci. Comput., 2016)

Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis. - Ying Li; Ken-ichi Nomura; Joseph A. Insley; Vitali A. Morozov; Kalyan Kumaran; Nichols A. Romero; William A. Goddard III; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Comput. Sci. Eng., 2019)