Apurba Nandi

Apurba Nandi

Emory University - Atlanta / United States
Engineering & Technology / Computer Science
AD Scientific Index ID: 4850102
person_outline Apurba Nandi's MOST POPULAR ARTICLES
1-) Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD (T) level of theoryA Nandi, C Qu, PL Houston, R Conte, JM BowmanThe Journal of Chemical Physics 154 (5), 2021852021
2-) A machine learning approach for prediction of rate constantsPL Houston, A Nandi, JM BowmanThe Journal of Physical Chemistry Letters 10 (17), 5250-5258, 2019342019
3-) q-AQUA: A many-body CCSD (T) water potential, including four-body interactions, demonstrates the quantum nature of water from clusters to the liquid phaseQ Yu, C Qu, PL Houston, R Conte, A Nandi, JM BowmanThe Journal of Physical Chemistry Letters 13 (22), 5068-5074, 2022462022
4-) Breaking the coupled cluster barrier for machine-learned potentials of large molecules: The case of 15-atom acetylacetoneC Qu, PL Houston, R Conte, A Nandi, JM BowmanThe Journal of Physical Chemistry Letters 12 (20), 4902-4909, 2021582021
5-) Using Gradients in Permutationally Invariant Polynomial Potential fitting: A Demonstration for CH4 Using as Few as 100 Configurations.A Nandi, C Qu, JM BowmanJournal of chemical theory and computation 15 (5), 2826-2835, 2019522019