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LibERI—A portable and performant multi-GPU accelerated library for electron repulsion integrals via OpenMP offloading and standard language parallelism

The Journal of Chemical Physics
2024-08-28 | Journal article
Contributors: Melisa Alkan; Buu Q. Pham; Daniel Del Angel Cruz; Jeff R. Hammond; Taylor A. Barnes; Mark S. Gordon
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Toward an extreme-scale electronic structure system

The Journal of Chemical Physics
2023-07-28 | Journal article
Contributors: Jorge L. Galvez Vallejo; Calum Snowdon; Ryan Stocks; Fazeleh Kazemian; Fiona Chuo Yan Yu; Christopher Seidl; Zoe Seeger; Melisa Alkan; David Poole; Bryce M. Westheimer et al.
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Computational and Mechanistic Studies of Pd-Catalyzed Alkene Carboacylation via Ester C–O Bond Activation

ACS Catalysis
2023-07-21 | Journal article
Contributors: Melisa Alkan; Haley K. Banovetz; Mark S. Gordon; Levi M. Stanley
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Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations

Journal of Chemical Theory and Computation
2023-07-11 | Journal article
Contributors: Melisa Alkan; Buu Q. Pham; Jeff R. Hammond; Mark S. Gordon
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Electronic Supplementary Information for Carboacylation project

2023-01-18 | Journal article | Author
SOURCE-WORK-ID:

21916521

Contributors: Melisa Alkan; Mark Gordon; Haley Banovetz; Levi Stanley
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