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Articles

High-Throughput Approach for Minimum Energy Pathway Search Using the Nudged Elastic Band Method with Efficient Data Handling and Parallel Computing

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By Heejune Park, Benjamin Pritchard, Lee-Ping Wang
| dx.doi.org
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[2310.04313] Large-Scale Korean Text Dataset for Classifying Biased Speech in Real-World Online Services

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By Jooyoung Song, Heejune Park, Eunsun Lee, Jinwoo Seo
| arxiv.org
arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs.
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Computational Investigation of LiF Containing Hypersalts

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By Matthew Winfough, Heejune Park, Giovanni Meloni, Chelsea Price
| Royal Society of Chemistry Verified
This study explores the design of possible hypersalts starting from the hyperhalogen Li3F4 plus a Li atom and the hyperalkali Li4F3 plus a F atom. The investigation uses a multistep composite computational job that follows the same setup of the CBS-QB3 method, and uses B3LYP in combination with the CBSB7+ basis set for geometry optimizations. Adiabatic ionization energies (AIE), adiabatic electron affinities (AEA), HOMO-LUMO energy gaps, and NBO’s are calculated for each presented species.
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