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Theoretical and Computational Chemistry

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Apurba Nandi

3 results in Authors: Apurba Nandi

Theoretical and Computational Chemistry

Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds

Joel Bowman, Qi Yu, Chen Qu, Paul Houston, Riccardo Conte, Apurba Nandi

Version 1 posted 28 March 2023

244

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Theoretical and Computational Chemistry

Communication J Chem Phys : Machine Learning Classification can Significantly Reduce the Cost of Calculating the Hamiltonian Matrix in CI Calculations

Chen Qu, Paul Houston, Qi Yu, Riccardo Conte, Priyanka Pandey, Apurba Nandi, Joel Bowman

Version 2 posted 31 July 2023

250

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Theoretical and Computational Chemistry

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Apurba Nandi, Peter R. Nagy

Version 1 posted 12 December 2023

149

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