Ankur Kumar Gupta

7PUBLICATIONS
58CO-AUTHORS
Carbon capture engineering (excl. sequestration)Theoretical quantum chemistryComputational chemistryCharacterisation of biological macromoleculesComputer aided design
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Publications (7)

|Mar 12, 2025
Phase Change-Mediated Capture of Carbon Dioxide from Air with a Molecular Triamine Network Solid.

Adrian J Huang, Ankur K Gupta, Henry Z H Jiang

|Sep 30, 2024
Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Lattice Energy Predictions.

Ankur K Gupta, Miko M Stulajter, Yusuf Shaidu

|Mar 26, 2024
Toward Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method.

Ankur K Gupta, Sarah Maier, Bishnu Thapa

|Dec 28, 2023
Vibrational Analysis of Constrained Molecular Systems.

Ankur K Gupta, Krishnan Raghavachari

|Nov 28, 2023
14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon.

Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali

|Apr 18, 2023
Tris(carbene)borates; alternatives to cyclopentadienyls in organolanthanide chemistry.

Amy N Price, Ankur K Gupta, Wibe A de Jong

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Frequent Collaborators

4 joint publications

Wibe A de Jong

3 joint publications

Krishnan Raghavachari

1 joint publications

Polly L Arnold

1 joint publications

Kevin Maik Jablonka