Zachary W Ulissi

16PUBLICATIONS
24CO-AUTHORS
Modelling and simulationMetal organic frameworksPyrometallurgyChemical and thermal processes in energy and combustionTheoretical quantum chemistry
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Publications (16)

|Jun 02, 2026
The Open Materials 2024 (OMat24) inorganic materials dataset and models.

|May 27, 2024
The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture.

Anuroop Sriram, Sihoon Choi, Xiaohan Yu

|Dec 04, 2023
Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set.

Aaron G Garrison, Javier Heras-Domingo, John R Kitchin

|Oct 12, 2023
Cluster-MLP: An Active Learning Genetic Algorithm Framework for Accelerated Discovery of Global Minimum Configurations of Pure and Alloyed Nanoclusters.

Rajesh K Raju, Saurabh Sivakumar, Xiaoxiao Wang

|Jun 01, 2023
Beyond independent error assumptions in large GNN atomistic models.

Janghoon Ock, Tian Tian, John Kitchin

|Apr 05, 2023
WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions.

Rohan Yuri Sanspeur, Javier Heras-Domingo, John R Kitchin

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Frequent Collaborators

4 joint publications

Seoin Back

3 joint publications

John R Kitchin

1 joint publications

Yousung Jung

1 joint publications

Adeesh Kolluru