Apurba Nandi

ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 35

Top Venues

The journal of physical chemistry. A

Journal of chemical theory and computation

The journal of physical chemistry letters

The Journal of chemical physics

Emory University (PHD)

This page only lists publications with an associated author ORCID identifier.

Education History

Emory University Aug 25 2017

United States

PHD :: Chemistry

Publications

Priyanka Pandey, Chen Qu, Apurba Nandi, Qi Yu, Paul L Houston, Riccardo Conte, Joel M Bowman
Ab Initio Potential Energy Surface for NaCl-H 2 with Correct Long-Range Behavior. The journal of physical chemistry. A 128 (5) (2024)
Paul L Houston, Chen Qu, Qi Yu, Priyanka Pandey, Riccardo Conte, Apurba Nandi, Joel M Bowman
A New A Priori Method to Avoid Calculation of Negligible Hamiltonian Matrix Elements in CI Calculation. The journal of physical chemistry. A (2024)
Paul L Houston, Chen Qu, Qi Yu, Priyanka Pandey, Riccardo Conte, Apurba Nandi, Joel M Bowman
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 20 (8) (2024)
Priyanka Pandey, Chen Qu, Apurba Nandi, Qi Yu, Paul L Houston, Riccardo Conte, Joel M Bowman
Ab Initio Potential Energy Surface for NaCl-H 2 with Correct Long-Range Behavior. The journal of physical chemistry. A (2024)
Paul L Houston, Chen Qu, Qi Yu, Priyanka Pandey, Riccardo Conte, Apurba Nandi, Joel M Bowman, Stephen G Kukolich
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 20 (5) (2024)
Priyanka Pandey, Chen Qu, Apurba Nandi, Qi Yu, Paul L Houston, Riccardo Conte, Joel M Bowman
Ab Initio Potential Energy Surface for NaCl-H 2 with Correct Long-Range Behavior. The journal of physical chemistry. A 128 (5) (2024)
Paul L Houston, Chen Qu, Qi Yu, Priyanka Pandey, Riccardo Conte, Apurba Nandi, Joel M Bowman
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 (2024)
Paul L Houston, Chen Qu, Qi Yu, Priyanka Pandey, Riccardo Conte, Apurba Nandi, Joel M Bowman, Stephen G Kukolich
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 (2024)
Fuchun Ge, Ran Wang, Chen Qu, Peikun Zheng, Apurba Nandi, Riccardo Conte, Paul L Houston, Joel M Bowman, Pavlo O Dral
Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine. The journal of physical chemistry letters (2024)
Paul L Houston, Chen Qu, Qi Yu, Priyanka Pandey, Riccardo Conte, Apurba Nandi, Joel M Bowman
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 20 (8) (2024)
Priyanka Pandey, Chen Qu, Apurba Nandi, Qi Yu, Paul L Houston, Riccardo Conte, Joel M Bowman
Ab Initio Potential Energy Surface for NaCl-H 2 with Correct Long-Range Behavior. The journal of physical chemistry. A 128 (5) (2024)
Paul L Houston, Chen Qu, Qi Yu, Priyanka Pandey, Riccardo Conte, Apurba Nandi, Joel M Bowman
A New A Priori Method to Avoid Calculation of Negligible Hamiltonian Matrix Elements in CI Calculation. The journal of physical chemistry. A 128 (2) (2024)
Fuchun Ge, Ran Wang, Chen Qu, Peikun Zheng, Apurba Nandi, Riccardo Conte, Paul L Houston, Joel M Bowman, Pavlo O Dral
Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training Exemplified for Glycine. The journal of physical chemistry letters 15 (16) (2024)
Paul L Houston, Chen Qu, Qi Yu, Riccardo Conte, Apurba Nandi, Jeffrey K Li, Joel M Bowman
PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials. The Journal of chemical physics 158 (4) (2023)
Apurba Nandi, Gabriel Laude, Subodh S Khire, Nalini D Gurav, Chen Qu, Riccardo Conte, Qi Yu, Shuhang Li, Paul L Houston, Shridhar R Gadre, Jeremy O Richardson, Francesco A Evangelista, Joel M Bowman
Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands. Journal of the American Chemical Society (2023)
Chen Qu, Qi Yu, Paul L Houston, Riccardo Conte, Apurba Nandi, Joel M Bowman
Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds. Journal of chemical theory and computation (2023)
Qi Yu, Chen Qu, Paul L Houston, Apurba Nandi, Priyanka Pandey, Riccardo Conte, Joel M Bowman
A Status Report on "Gold Standard" Machine-Learned Potentials for Water. The journal of physical chemistry letters (2023)
Qi Yu, Chen Qu, Paul L Houston, Riccardo Conte, Apurba Nandi, Joel M Bowman
q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body Interactions, Demonstrates the Quantum Nature of Water from Clusters to the Liquid Phase. The journal of physical chemistry letters 13 (22) (2022)
Subodh S Khire, Nalini D Gurav, Apurba Nandi, Shridhar R Gadre
Enabling Rapid and Accurate Construction of CCSD(T)-Level Potential Energy Surface of Large Molecules Using Molecular Tailoring Approach. The journal of physical chemistry. A 126 (8) (2022)
Apurba Nandi, Riccardo Conte, Chen Qu, Paul L Houston, Qi Yu, Joel M Bowman
Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase Trans and Gauche Ethanol Conformers. Journal of chemical theory and computation 18 (9) (2022)
Paul L Houston, Apurba Nandi, Joel M Bowman
A Machine Learning Approach for Rate Constants. III. Application to the Cl( 2 P) + CH 4 → CH 3 + HCl Reaction. The journal of physical chemistry. A 126 (33) (2022)
Joel M Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L Houston, Qi Yu
Δ-Machine Learned Potential Energy Surfaces and Force Fields. Journal of chemical theory and computation 19 (1) (2022)
Joel M Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L Houston, Qi Yu
Δ-Machine Learned Potential Energy Surfaces and Force Fields. Journal of chemical theory and computation (2022)
Joel M Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L Houston, Qi Yu
Δ-Machine Learned Potential Energy Surfaces and Force Fields. Journal of chemical theory and computation 19 (1) (2022)
Riccardo Conte, Apurba Nandi, Chen Qu, Qi Yu, Paul L Houston, Joel M Bowman
Semiclassical and VSCF/VCI Calculations of the Vibrational Energies of trans - and gauche -Ethanol Using a CCSD(T) Potential Energy Surface. The journal of physical chemistry. A 126 (42) (2022)
Joel M Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L Houston, Qi Yu
The MD17 datasets from the perspective of datasets for gas-phase "small" molecule potentials. The Journal of chemical physics 156 (24) (2022)
Chen Qu, Paul L Houston, Riccardo Conte, Apurba Nandi, Joel M Bowman
MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface. The journal of physical chemistry. A 125 (24) (2021)
Apurba Nandi, Chen Qu, Paul L Houston, Riccardo Conte, Qi Yu, Joel M Bowman
A CCSD(T)-Based 4-Body Potential for Water. The journal of physical chemistry letters 12 (42) (2021)
Chen Qu, Paul L Houston, Riccardo Conte, Apurba Nandi, Joel M Bowman
Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone. The journal of physical chemistry letters 12 (20) (2021)
Apurba Nandi, Peng Zhang, Jun Chen, Hua Guo, Joel M Bowman
Quasiclassical simulations based on cluster models reveal vibration-facilitated roaming in the isomerization of CO adsorbed on NaCl. Nature chemistry 13 (3) (2021)
Apurba Nandi, Chen Qu, Paul L Houston, Riccardo Conte, Joel M Bowman
Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory. The Journal of chemical physics 154 (5) (2021)
Apurba Nandi, Joel M Bowman, Paul L Houston
A Machine Learning Approach for Rate Constants. II. Clustering, Training, and Predictions for the O(3P) + HCl → OH + Cl Reaction. The journal of physical chemistry. A 124 (28) (2020)
Paul L Houston, Apurba Nandi, Joel M Bowman
A Machine Learning Approach for Prediction of Rate Constants. The journal of physical chemistry letters 10 (17) (2019)
Apurba Nandi, Chen Qu, Joel M Bowman
Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH4 Using as Few as 100 Configurations. Journal of chemical theory and computation 15 (5) (2019)
Gurmeet Singh, Apurba Nandi, Shridhar R Gadre, Takashi Chiba, Asuka Fujii
A combined theoretical and experimental study of phenol-(acetylene)n (n ≤ 7) clusters. The Journal of chemical physics 146 (15) (2018)

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Publication Activity (10 Years)

Top Topics

Top Venues

Apurba Nandi