Heather J. Kulik - researchr alias

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Viewing Publication 1 - 8 from 8

2024

Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplifyFreya Edholm, Aditya Nandy, Clorice R. Reinhardt, David W. Kastner, Heather J. Kulik. jcc, 45(6):352-361, 2024. [doi]

2023

A transferable recommender approach for selecting the best density functional approximations in chemical discoveryChenru Duan, Aditya Nandy, Ralf Meyer, Naveen Arunachalam, Heather J. Kulik. ncs, 3(1):38-47, 2023. [doi]

Accurate transition state generation with an object-aware equivariant elementary reaction diffusion modelChenru Duan, Yuanqi Du, Haojun Jia, Heather J. Kulik. ncs, 3(12):1045-1055, 2023. [doi]

Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data setsMaria H. Rasmussen, Chenru Duan, Heather J. Kulik, Jan H. Jensen. jcheminf, 15(1):121, December 2023. [doi]

SESAMI APP: An Accessible Interface for Surface Area Calculation of Materials from Adsorption IsothermsGianmarco G. Terrones, Yu Chen, Archit Datar, Li-Chiang Lin, Heather J. Kulik, Yongchul G. Chung. jossw, 8(87):5429, July 2023. [doi]

2019

Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure AnalysisHelena W. Qi, Heather J. Kulik. jcisd, 59(5):2199-2211, 2019. [doi]

Reply to "Comment on 'Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis'"Helena W. Qi, Heather J. Kulik. jcisd, 59(9):3609-3610, 2019. [doi]

2016

molSimplify: A toolkit for automating discovery in inorganic chemistryEfthymios I. Ioannidis, Terry Z. H. Gani, Heather J. Kulik. jcc, 37(22):2106-2117, 2016. [doi]

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