Articles with public access mandates - Hubertus Johannes Jacobus van DamLearn more
Not available anywhere: 1
Advances in scalable computational chemistry: NWChem
TP Straatsma, EJ Bylaska, HJJ van Dam, N Govind, WA de Jong, ...
Annual Reports in Computational Chemistry 7, 151-177, 2011
Mandates: US National Institutes of Health
Available somewhere: 27
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), 2020
Mandates: US Department of Energy, US Department of Defense
Utilizing high performance computing for chemistry: parallel computational chemistry
WA De Jong, E Bylaska, N Govind, CL Janssen, K Kowalski, T Müller, ...
Physical Chemistry Chemical Physics 12 (26), 6896-6920, 2010
Mandates: Swedish Research Council
High-throughput virtual screening and validation of a SARS-CoV-2 main protease noncovalent inhibitor
A Clyde, S Galanie, DW Kneller, H Ma, Y Babuji, B Blaiszik, A Brace, ...
Journal of chemical information and modeling 62 (1), 116-128, 2021
Mandates: US Department of Energy
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ...
Chemical reviews 121 (8), 4962-4998, 2021
Mandates: US Department of Energy
Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT
E Berardo, HS Hu, HJJ Van Dam, SA Shevlin, SM Woodley, K Kowalski, ...
Journal of Chemical Theory and Computation 10 (12), 5538-5548, 2014
Mandates: US Department of Energy, UK Engineering and Physical Sciences Research Council
On the suitability of MPI as a PGAS runtime
J Daily, A Vishnu, B Palmer, H Van Dam, D Kerbyson
2014 21st International Conference on High Performance Computing (HiPC), 1-10, 2014
Mandates: US Department of Energy
Fault modeling of extreme scale applications using machine learning
A Vishnu, H Van Dam, NR Tallent, DJ Kerbyson, A Hoisie
2016 IEEE International Parallel and Distributed Processing Symposium (IPDPS …, 2016
Mandates: US Department of Energy
On the efficient evaluation of the exchange correlation potential on graphics processing unit clusters
DB Williams-Young, WA De Jong, HJJ Van Dam, C Yang
Frontiers in chemistry 8, 581058, 2020
Mandates: US Department of Energy
Scalable HPC & AI infrastructure for COVID-19 therapeutics
H Lee, A Merzky, L Tan, M Titov, M Turilli, D Alfe, A Bhati, A Brace, ...
Proceedings of the Platform for Advanced Scientific Computing Conference, 1-13, 2021
Mandates: US Department of Energy, UK Medical Research Council, European Commission
Chimbuko: A workflow-level scalable performance trace analysis tool
C Kelly, S Ha, K Huck, H Van Dam, L Pouchard, G Matyasfalvi, L Tang, ...
ISAV'20 In Situ Infrastructures for Enabling Extreme-Scale Analysis and …, 2020
Mandates: US Department of Energy
Online data analysis and reduction: An important co-design motif for extreme-scale computers
I Foster, M Ainsworth, J Bessac, F Cappello, J Choi, S Di, Z Di, AM Gok, ...
The International Journal of High Performance Computing Applications 35 (6 …, 2021
Mandates: US Department of Energy
Theoretical studies of the global minima and polarizabilities of small lithium clusters
HS Hu, YF Zhao, JR Hammond, EJ Bylaska, E Aprà, HJJ van Dam, J Li, ...
Chemical Physics Letters 644, 235-242, 2016
Mandates: US Department of Energy, National Natural Science Foundation of China
Diagnosing the causes and severity of one-sided message contention
NR Tallent, A Vishnu, H Van Dam, J Daily, DJ Kerbyson, A Hoisie
ACM SIGPLAN Notices 50 (8), 130-139, 2015
Mandates: US Department of Energy
Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx
DB Williams-Young, A Bagusetty, WA de Jong, D Doerfler, HJJ van Dam, ...
Parallel Computing 108, 102829, 2021
Mandates: US Department of Energy
Replicating machine learning experiments in materials science
L Pouchard, Y Lin, H Van Dam
Parallel Computing: Technology Trends, 743-755, 2020
Mandates: US Department of Energy
Performance visualization for tau instrumented scientific workflows
C Xie, W Xu
Brookhaven National Lab.(BNL), Upton, NY (United States), 2018
Mandates: US Department of Energy
PluginPlay: Enabling exascale scientific software one module at a time
RM Richard, K Keipert, J Waldrop, M Keçeli, D Williams-Young, R Bair, ...
The Journal of Chemical Physics 158 (18), 2023
Mandates: US Department of Energy
Provenance Infrastructure for Multi-modal X-ray Experiments and Reproducible Analysis
L Pouchard, P Juhas, G Park, H Van Dam, SI Campbell, E Stavitski, ...
HANDBOOK ON BIG DATA AND MACHINE LEARNING IN THE PHYSICAL SCIENCES: Volume 2 …, 2020
Mandates: US Department of Energy
PolyODENet: Deriving mass-action rate equations from incomplete transient kinetics data
Q Wu, T Avanesian, X Qu, H Van Dam
The Journal of Chemical Physics 157 (16), 2022
Mandates: US Department of Energy
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