| Psi4: an open‐source ab initio electronic structure program JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 556-565, 2012 | 1189 | 2012 |
| Conformers of gaseous cysteine JJ Wilke, MC Lind, HF Schaefer III, AG Császár, WD Allen Journal of Chemical Theory and Computation 5 (6), 1511-1523, 2009 | 148 | 2009 |
| Flexfly: enabling a reconfigurable dragonfly through silicon photonics K Wen, P Samadi, S Rumley, CP Chen, Y Shen, M Bahadroi, K Bergman, ... Proceedings of the International Conference for High Performance Computing …, 2016 | 92 | 2016 |
| Origin of the SN2 benzylic effect B Galabov, V Nikolova, JJ Wilke, HF Schaefer Iii, WD Allen Journal of the American Chemical Society 130 (30), 9887-9896, 2008 | 75 | 2008 |
| Establishment of the C2H5+ O2 reaction mechanism: A combustion archetype JJ Wilke, WD Allen, HF Schaefer Journal of Chemical Physics 128 (7), 74308-74500, 2008 | 53 | 2008 |
| APHiD: Hierarchical Task Placement to Enable a Tapered Fat Tree Topology for Lower Power and Cost in HPC Networks G Michelogiannakis, KZ Ibrahim, J Shalf, JJ Wilke, S Knight, JP Kenny Cluster, Cloud and Grid Computing (CCGRID), 2017 17th IEEE/ACM International …, 2017 | 37 | 2017 |
| Density cumulant functional theory: First implementation and benchmark results for the DCFT-06 model AC Simmonett, JJ Wilke, HF Schaefer III, W Kutzelnigg The Journal of chemical physics 133 (17), 174122, 2010 | 31 | 2010 |
| The Beryllium tetramer: Profiling an elusive molecule PN Ascik, JJ Wilke, AC Simmonett, Y Yamaguchi, HF Schaefer III The Journal of chemical physics 134 (7), 074110, 2011 | 25 | 2011 |
| Compiler-assisted source-to-source skeletonization of application models for system simulation JJ Wilke, JP Kenny, S Knight, S Rumley International Conference on High Performance Computing, 123-143, 2018 | 23 | 2018 |
| Analytic gradients for density cumulant functional theory: The DCFT-06 model AY Sokolov, JJ Wilke, AC Simmonett, HF Schaefer III The Journal of chemical physics 137 (5), 054105, 2012 | 22 | 2012 |
| Design Space Exploration of the Dragonfly Topology MY Teh, JJ Wilke, K Bergman, S Rumley International Conference on High Performance Computing, 57-74, 2017 | 21 | 2017 |
| Validation and uncertainty assessment of extreme-scale HPC simulation through bayesian inference JJ Wilke, K Sargsyan, JP Kenny, B Debusschere, HN Najm, G Hendry European Conference on Parallel Processing, 41-52, 2013 | 20 | 2013 |
| Resonance Bonding Patterns of Peroxide Chemistry: Cyclic Three-Center Hyperbonding in “Phosphadioxirane” Intermediates JJ Wilke, F Weinhold Journal of the American Chemical Society 128 (36), 11850-11859, 2006 | 19 | 2006 |
| Topology-aware performance optimization and modeling of adaptive mesh refinement codes for exascale CP Chan, JD Bachan, JP Kenny, JJ Wilke, VE Beckner, AS Almgren, ... Communication Optimizations in HPC (COMHPC), International Workshop on, 17-28, 2016 | 17 | 2016 |
| Explicitly correlated atomic orbital basis second order Møller–Plesset theory DS Hollman, JJ Wilke, HF Schaefer The Journal of chemical physics 138 (6), 064107, 2013 | 16 | 2013 |
| Silylidene (SiCH< sub> 2</sub>) and its isomers: Anharmonic rovibrational analyses for silylidene, silaacetylene, and silavinylidene T Lu, Q Hao, JJ Wilke, Y Yamaguchi, DC Fang, HF Schaefer III Journal of Molecular Structure 1009, 103-110, 2012 | 16 | 2012 |
| A laboratory and theoretical study of protonated carbon disulfide, HSCS+ MC McCarthy, P Thaddeus, JJ Wilke, HF Schaefer Journal of Chemical Physics 130 (23), 234304, 2009 | 14 | 2009 |
| Aluminum Foils: The Contrasting Characters of Hyperconjugation and Steric Repulsion in Aluminum Dimetallocenes KR Compaan, JJ Wilke, HF Schaefer III Journal of the American Chemical Society 133 (34), 13387-13396, 2011 | 13 | 2011 |
| The subtleties of explicitly correlated Z-averaged perturbation theory: Choosing an R12 method for high-spin open-shell molecules JJ Wilke, HF Schaefer III The Journal of chemical physics 131 (24), 244116, 2009 | 13 | 2009 |
| Using discrete event simulation for programming model exploration at extreme-scale: Macroscale components for the structural simulation toolkit (SST) JJ Wilke, JP Kenny Sandia National Laboratories, Tech. Rep. SAND2015-1027, 2015 | 12 | 2015 |