| NWChem, A computational chemistry package for parallel computers EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, M Valiev, ... Pacific Northwest National Laboratory, Richland, Washington 99352, 0999, 2007 | 838* | 2007 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 184102, 2020 | 318 | 2020 |
| 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), 1-24, 2013 | 305 | 2013 |
| A massively parallel tensor contraction framework for coupled-cluster computations E Solomonik, D Matthews, JR Hammond, JF Stanton, J Demmel Journal of Parallel and Distributed Computing 74 (12), 3176-3190, 2014 | 187 | 2014 |
| Anatomy of high-performance many-threaded matrix multiplication TM Smith, R Van De Geijn, M Smelyanskiy, JR Hammond, FG Van Zee 2014 IEEE 28th International Parallel and Distributed Processing Symposium …, 2014 | 140 | 2014 |
| Computational studies of the thermochemistry for conversion of glucose to levulinic acid RS Assary, PC Redfern, JR Hammond, J Greeley, LA Curtiss The Journal of Physical Chemistry B, 2010 | 130 | 2010 |
| Cyclops tensor framework: Reducing communication and eliminating load imbalance in massively parallel contractions E Solomonik, D Matthews, J Hammond, J Demmel 2013 IEEE 27th International Symposium on Parallel and Distributed …, 2013 | 128 | 2013 |
| MPW1K performs much better than B3LYP in DFT calculations on reactions that proceed by proton-coupled electron transfer (PCET) M Lingwood, JR Hammond, DA Hrovat, JM Mayer, WT Borden Journal of chemical theory and computation 2 (3), 740-745, 2006 | 109 | 2006 |
| Coupled cluster theory on graphics processing units I. The coupled cluster doubles method AE DePrince III, JR Hammond Journal of Chemical Theory and Computation 7 (5), 1287-1295, 2011 | 103 | 2011 |
| Accurate dipole polarizabilities for water clusters n= 2–12 at the coupled-cluster level of theory and benchmarking of various density functionals JR Hammond, N Govind, K Kowalski, J Autschbach, SS Xantheas The Journal of Chemical Physics 131 (21), 214103, 2009 | 102 | 2009 |
| 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 | 99 | 2016 |
| Parallel computation of coupled-cluster hyperpolarizabilities JR Hammond, K Kowalski The Journal of chemical physics 130 (19), 194108, 2009 | 82 | 2009 |
| memkind: An Extensible Heap Memory Manager for Heterogeneous Memory Platforms and Mixed Memory Policies. C Cantalupo, V Venkatesan, J Hammond, K Czurlyo, SD Hammond Sandia National Lab.(SNL-NM), Albuquerque, NM (United States), 2015 | 80* | 2015 |
| Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer K Kowalski, S Krishnamoorthy, O Villa, JR Hammond, N Govind The Journal of chemical physics 132, 154103, 2010 | 70 | 2010 |
| Implementing OpenSHMEM using MPI-3 one-sided communication JR Hammond, S Ghosh, BM Chapman OpenSHMEM and Related Technologies. Experiences, Implementations, and Tools …, 2014 | 60 | 2014 |
| Performance analysis of the lattice Boltzmann model beyond Navier-Stokes AP Randles, V Kale, J Hammond, W Gropp, E Kaxiras 2013 IEEE 27th International Symposium on Parallel and Distributed …, 2013 | 60 | 2013 |
| Supporting the Global Arrays PGAS model using MPI one-sided communication J Dinan, P Balaji, JR Hammond, S Krishnamoorthy, V Tipparaju Parallel & Distributed Processing Symposium (IPDPS), 2012 IEEE 26th …, 2012 | 59 | 2012 |
| Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory JR Hammond, K Kowalski The Journal of Chemical Physics 127 (14), 144105, 2007 | 58 | 2007 |
| Casper: An Asynchronous Progress Model for MPI RMA on Many-Core Architectures YI Min Si, Antonio J. Pena, Jeff Hammond, Pavan Balaji, Masamichi Takagi Intl. Parallel and Distributed Processing Symp (IPDPS) 29, 2015 | 56* | 2015 |
| Reconsidering dispersion potentials: Reduced cutoffs in mesh-based Ewald solvers can be faster than truncation RE Isele-Holder, W Mitchell, JR Hammond, A Kohlmeyer, AE Ismail Journal of Chemical Theory and Computation 9 (12), 5412-5420, 2013 | 56 | 2013 |
Karol KowalskiPacific Northwest National LaboratoryVerified email at pnnl.gov
