Theory of New Organic Reactions

Robert Paton, Colorado State University

0000-0002-0104-4166

ACCESS Allocation Request CHE180056

Past CoPI: Mihai Popescu Colorado State University
Abstract: This research focuses on the development and application of computational tools to understand and predict chemical reactivity and selectivity. The work will use quantum mechanical calculations and machine learning to accelerate reaction discovery, with particular emphasis on structure elucidation and catalytic reaction mechanisms. By combining physical organic principles with modern computational approaches, the researchers aim to uncover the mechanisms that govern complex transformations and to design new, efficient synthetic methods. Their work is highly collaborative and contributes to interdisciplinary initiatives in sustainable chemistry and computer-assisted synthesis.

Allocations:

2025 PSC Bridges-2 GPU (PSC Bridges-2 GPU) 10,000.0 GPU Hours
2025 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 1,891,509.0 Core-hours
2025 PSC Bridges-2 Storage (PSC Ocean) 1,499.0 GB
2025 SDSC Expanse CPU 2,365,469.0 Core-hours
2025 SDSC Expanse GPU 1,007.0 GPU Hours
2025 SDSC Expanse Projects Storage 1,000.0 GB
The estimated value of these awarded resources is $37,412.69. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2025 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 2,352,766.0 Core-hours
2025 PSC Bridges-2 Storage (PSC Ocean) 500.0 GB
2025 SDSC Expanse CPU 3,044,323.0 Core-hours
2025 SDSC Expanse Projects Storage 500.0 GB
The estimated value of these awarded resources is $41,667.21. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
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2024 PSC Bridges-2 GPU (PSC Bridges-2 GPU) 250.0 GPU Hours
2024 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 1,586,538.0 Core-hours
2024 PSC Bridges-2 Storage (PSC Ocean) 500.0 GB
2024 SDSC Expanse CPU 1,935,000.0 Core-hours
2024 SDSC Expanse Projects Storage 500.0 GB
The estimated value of these awarded resources is $27,680.46. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2023 PSC Bridges-2 GPU (PSC Bridges-2 GPU) 50,600.0 GPU Hours
2023 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 2,339,178.0 Core-hours
2023 PSC Bridges-2 Storage (PSC Ocean) 500.0 GB
2023 SDSC Expanse CPU 3,580,914.0 Core-hours
2023 SDSC Expanse GPU 67,105.0 GPU Hours
2023 SDSC Expanse Projects Storage 4,060.0 GB
The estimated value of these awarded resources is $105,675.01. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2022 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 2,079,979.0 Core-hours
2022 PSC Bridges-2 Storage (PSC Ocean) 762.0 GB
2022 SDSC Expanse CPU 1,523,160.0 Core-hours
2022 SDSC Expanse Projects Storage 500.0 GB
The estimated value of these awarded resources is $31,707.99. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2021 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 1,591,718.0 Core-hours
2021 PSC Bridges-2 Storage (PSC Ocean) 500.0 GB
2021 SDSC Expanse CPU 1,571,456.0 Core-hours
2021 SDSC Expanse Projects Storage 500.0 GB
The estimated value of these awarded resources is $26,054.02. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2020 PSC Bridges-2 Regular Memory (PSC Bridges-2 RM) 21,009.0 Core-hours
2020 PSC Bridges-2 Storage (PSC Ocean) 500.0 GB
2020 PSC Regular Memory (Bridges) 865,390.43 SUs
2020 SDSC Dell Cluster with Intel Haswell Processors (Comet) 968,790.0 SUs
2020 SDSC Medium-term disk storage (Data Oasis) 500.0 GB
The estimated value of these awarded resources is $35,013.75. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.
2018 PSC Regular Memory (Bridges) 399,001.0 SUs
2018 PSC Storage (Bridges Pylon) 500.0 GB
2018 SDSC Dell Cluster with Intel Haswell Processors (Comet) 374,001.0 SUs
2018 SDSC Medium-term disk storage (Data Oasis) 500.0 GB
The estimated value of these awarded resources is $15,053.89. The allocation of these resources represents a considerable investment by the NSF in advanced computing infrastructure for the U.S. The dollar value of the allocation is estimated from the NSF awards supporting the allocated resources.

Other Titles:

There are no prior titles for this project.