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The Journal of Physical Chemistry. A|April 3, 2026
Tests Demonstrate the Accuracy of the <i>Q</i><sub><i>im</i></sub>-Reaction Path Hamiltonian for Double-Well Tunneling Splittings for H-Atom TransferChen Qu, Apurba Nandi, Paul L Houston, et al.
Nature Chemistry|January 19, 2021
Quasiclassical simulations based on cluster models reveal vibration-facilitated roaming in the isomerization of CO adsorbed on NaClApurba Nandi, Peng Zhang, Jun Chen, et al.
The Journal of Physical Chemistry. A|February 16, 2022
Enabling Rapid and Accurate Construction of CCSD(T)-Level Potential Energy Surface of Large Molecules Using Molecular Tailoring ApproachSubodh S Khire, Nalini D Gurav, Apurba Nandi, et al.
The Journal of Chemical Physics|April 24, 2017
A combined theoretical and experimental study of phenol-(acetylene)<sub>n</sub> (n ≤ 7) clustersGurmeet Singh, Apurba Nandi, Shridhar R Gadre, et al.
Cognitive Neurodynamics|July 3, 2025
A multilayer deep neural network framework for hemodynamic assessment of cognitive load management during problem-solving tasksPriyanka Paul, Shaoni Banerjee, Apurba Nandi, et al.
The Journal of Physical Chemistry. A|June 10, 2021
MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy SurfaceChen Qu, Paul L Houston, Riccardo Conte, et al.
The Journal of Physical Chemistry Letters|June 4, 2026
VPT2 Calculations of Vibrational Energies of CH<sub>3</sub>COOC<sub>6</sub>H<sub>4</sub>COOH Done in Seconds on a Laptop Using a Machine Learned PotentialSaikiran Kotaru, Chen Qu, Apurba Nandi, et al.
The Journal of Physical Chemistry Letters|May 19, 2021
Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom AcetylacetoneChen Qu, Paul L Houston, Riccardo Conte, et al.
The Journal of Chemical Physics|February 9, 2021
Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theoryApurba Nandi, Chen Qu, Paul L Houston, et al.
The Journal of Physical Chemistry Letters|June 2, 2022
q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body Interactions, Demonstrates the Quantum Nature of Water from Clusters to the Liquid PhaseQi Yu, Chen Qu, Paul L Houston, et al.
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