Zobrazeno 1 - 10
of 70
pro vyhledávání: '"Saxe Paul"'
Publikováno v:
Oil & Gas Science and Technology, Vol 70, Iss 3, Pp 405-417 (2015)
This work demonstrates the systematic prediction of thermodynamic properties for batches of thousands of molecules using automated procedures. This is accomplished with newly developed tools and functions within the Material Exploration and Design An
Externí odkaz:
https://doaj.org/article/844062ad1b074b8d8e1071ae819c3f88
Autor:
Hegde, Vinay I., Borg, Christopher K. H., del Rosario, Zachary, Kim, Yoolhee, Hutchinson, Maxwell, Antono, Erin, Ling, Julia, Saxe, Paul, Saal, James E., Meredig, Bryce
A central challenge in high throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and post-processing techniques that can be used across all materials classes, while also managing accuracy-cost trad
Externí odkaz:
http://arxiv.org/abs/2007.01988
Akademický článek
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Autor:
Mostafanejad, Mohammad, Saxe, Paul
This document is based on NVIDIA���s CUDA C++ Best Practices Guide and overviews a systematic cyclic strategy for parallelizing serial codes using CUDA toolkit. The technical details on each stage of this process can be found in MolSSI guidelin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d12f9cb50c1a28c7189b80a231b6e7f
Autor:
Mostafanejad, Mohammad, Saxe, Paul
This document is a part of MolSSI guidelines and best practices which focuses on formatting machine learning products (e.g., datasets, modules, models, etc.) before submitting them on the Zenodo platform and tagging them to one or more curated MolSSI
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0fc3f478bd00be6c6bb67252e74c9efd
Autor:
Mostafanejad, Mohammad, Saxe, Paul
This document is a part of MolSSI guidelines and best practices which describes the process of publishing software and educational contributions (collectively referred to as products) using the Zenodo platform and tagging them to one or more curated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a230631183422022dbd2916f6b731d0
Autor:
Krylov, Anna, Windus, Theresa L., Barnes, Taylor, Marin-Rimoldi, Eliseo, Nash, Jessica A., Pritchard, Benjamin, Smith, Daniel G. A., Altarawy, Doaa, Saxe, Paul, Clementi, Cecilia, Crawford, T. Daniel, Harrison, Robert J., Jha, Shantenu, Pande, Vijay S., Head-Gordon, Teresa
Publikováno v:
Journal of Chemical Physics; 11/14/2018, Vol. 149 Issue 18, pN.PAG-N.PAG, 11p, 1 Diagram
Publikováno v:
In Scripta Materialia 2005 52(3):205-210
Publikováno v:
Journal of Chemical Physics; 1/15/1987, Vol. 86 Issue 2, p887, 21p
Autor:
Saxe, Paul, Yarkony, David R.
Publikováno v:
Journal of Chemical Physics; 1/1/1987, Vol. 86 Issue 1, p321, 8p