E-LIB Suche - Ergebnisse für: Van Dam, Hubertus

1

A hemoprotein with a zinc-mirror heme site ties heme availa..:

Grosjean, Nicolas ; Yee, Estella F. ; Kumaran, Desigan...
Nature Communications. 15 (2024) 1 - p. , 2024

2

Asynchronous Multi-Level Checkpointing: An Enabler of Repro..:

, In: Proceedings of the SC '23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis,

Assogba, Kevin ; Nicolae, Bogdan ; Van Dam, Hubertus. - p. 1748-1756 , 2023

Link: https://dl.acm.org/doi/1..

3

PluginPlay: Enabling exascale scientific software one modul..:

Richard, Ryan M. ; Keipert, Kristopher ; Waldrop, Jonathan...
The Journal of Chemical Physics. 158 (2023) 18 - p. , 2023

Link: https://doi.org/10.1063/..

4

Transferable Graph Neural Fingerprint Models for Quick Resp..:

, In: 2023 International Conference on Machine Learning and Applications (ICMLA),

Chen, Wei ; Ren, Yihui ; Kagawa, Ai... - p. 800-807 , 2023

Link: https://doi.org/10.1109/..

5

Two related families of metal transferases, ZNG1 and ZNG2, ..:

Zhang, Lifang ; Braynen, Janeen ; Fahey, Audrey...
Frontiers in Plant Science. 14 (2023) - p. , 2023

Link: https://doi.org/10.3389/..

6

Memorial Viewpoint for Joop van Lenthe:

Balint-Kurti, Gabriel G. ; Broer, Ria ; Budzelaar, Peter H. M....
The Journal of Physical Chemistry A. 126 (2022) 41 - p. 7415-7417 , 2022

Link: https://doi.org/10.1021/..

7

PolyODENet: Deriving mass-action rate equations from incomp..:

Wu, Qin ; Avanesian, Talin ; Qu, Xiaohui.
The Journal of Chemical Physics. 157 (2022) 16 - p. , 2022

Link: https://doi.org/10.1063/..

8

Online data analysis and reduction: An important Co-design ..:

Foster, Ian ; Ainsworth, Mark ; Bessac, Julie...
The International Journal of High Performance Computing Applications. 35 (2021) 6 - p. 617-635 , 2021

Link: https://doi.org/10.1177/..

9

High-Throughput Virtual Screening and Validation of a SARS-..:

Clyde, Austin ; Galanie, Stephanie ; Kneller, Daniel W....
Journal of Chemical Information and Modeling. 62 (2021) 1 - p. 116-128 , 2021

Link: https://doi.org/10.1021/..

10

Achieving performance portability in Gaussian basis set den..:

Williams-Young, David B. ; Bagusetty, Abhishek ; de Jong, Wibe A....
Parallel Computing. 108 (2021) - p. 102829 , 2021

Link: https://doi.org/10.1016/..

11

From NWChem to NWChemEx: Evolving with the Computational Ch..:

Kowalski, Karol ; Bair, Raymond ; Bauman, Nicholas P....
Chemical Reviews. 121 (2021) 8 - p. 4962-4998 , 2021

Link: https://doi.org/10.1021/..

12

Scalable HPC & AI infrastructure for COVID-19 therapeutics:

, In: Proceedings of the Platform for Advanced Scientific Computing Conference,

Lee, Hyungro ; Merzky, Andre ; Tan, Li... - p. 1-13 , 2021

Link: https://dl.acm.org/doi/1..

13

On the Efficient Evaluation of the Exchange Correlation Pot..:

Williams-Young, David B. ; de Jong, Wibe A. ; van Dam, Hubertus J. J..
Frontiers in Chemistry. 8 (2020) - p. , 2020

Link: https://doi.org/10.3389/..

14

Chimbuko: A Workflow-Level Scalable Performance Trace Analy..:

, In: ISAV'20 In Situ Infrastructures for Enabling Extreme-Scale Analysis and Visualization,

Kelly, Christopher ; Ha, Sungsoo ; Huck, Kevin... - p. 15-19 , 2020

Link: https://dl.acm.org/doi/1..

15

Exploratory Visual Analysis of Anomalous Runtime Behavior i..:

, In: Lecture Notes in Computer Science; Computational Science – ICCS 2019,

Xie, Cong ; Jeong, Wonyong ; Matyasfalvi, Gyorgy... - p. 153-167 , 2019

Link: https://doi.org/10.1007/..