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Apurba Nandi

Affiliations: 
Emory University, Atlanta, GA 
Area:
Theoretical Chemistry, Reaction Dynamics
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"Apurba Nandi"
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Parents

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Joel M. Bowman grad student Emory
Shridhar R. Gadre grad student 2013-2016 Indian Inst. of Technology - Kanpur

Children

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Collaborators

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Paul L. Houston collaborator Cornell
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Publications

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Bowman JM, Qu C, Conte R, et al. (2025) A perspective marking 20 years of using permutationally invariant polynomials for molecular potentials. The Journal of Chemical Physics. 162
Nandi A, Conte R, Pandey P, et al. (2025) Quantum Nature of Ubiquitous Vibrational Features Revealed for Ethylene Glycol. Journal of Chemical Theory and Computation
Yu Q, Ma R, Qu C, et al. (2025) Extending atomic decomposition and many-body representation with a chemistry-motivated approach to machine learning potentials. Nature Computational Science
Jäger S, Khatri J, Meyer P, et al. (2024) On the nature of hydrogen bonding in the HS dimer. Nature Communications. 15: 9540
Nandi A, Pandey P, Houston PL, et al. (2024) Δ-Machine Learning to Elevate DFT-Based Potentials and a Force Field to the CCSD() Level Illustrated for Ethanol. Journal of Chemical Theory and Computation
Ge F, Wang R, Qu C, et al. (2024) Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine. The Journal of Physical Chemistry Letters. 4451-4460
Houston PL, Qu C, Yu Q, et al. (2024) No Headache for PIPs: A PIP Potential for Aspirin Runs Much Faster and with Similar Precision Than Other Machine-Learned Potentials. Journal of Chemical Theory and Computation
Houston PL, Qu C, Yu Q, et al. (2024) Formic Acid-Ammonia Heterodimer: A New Δ-Machine Learning CCSD(T)-Level Potential Energy Surface Allows Investigation of the Double Proton Transfer. Journal of Chemical Theory and Computation
Pandey P, Qu C, Nandi A, et al. (2024) Ab Initio Potential Energy Surface for NaCl-H with Correct Long-Range Behavior. The Journal of Physical Chemistry. A
Houston PL, Qu C, Yu Q, et al. (2024) A New Method to Avoid Calculation of Negligible Hamiltonian Matrix Elements in CI Calculation. The Journal of Physical Chemistry. A
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