| Calculations of Dissociation Dynamics of CH3OH on a Global Potential Energy Surface Reveal the Mechanism for the Formation of HCOH; Roaming Plays a Role
PL Houston, C Qu, B Fu, JM Bowman
The Journal of Physical Chemistry Letters 15, 9994-10000
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| Δ-Machine Learning to Elevate DFT-Based Potentials and a Force Field to the CCSD(T) Level Illustrated for Ethanol
A Nandi, P Pandey, PL Houston, C Qu, Q Yu, R Conte, A Tkatchenko, …
Journal of Chemical Theory and Computation
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| Fully Quantum Simulation of Polaritonic Vibrational Spectra of Large Cavity-Molecule System
Q Yu, JM Bowman
Journal of Chemical Theory and Computation 20 (10), 4278-4287
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| Diffusion Monte Carlo and PIMD calculations of radial distribution functions using an updated CCSD(T) potential for CH5+
C Qu, Q Yu, PL Houston, P Pandey, R Conte, A Nandi, JM Bowman
Molecular Physics 122 (7-8), e2262058
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| Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H3O2–
P Pandey, M Arandhara, PL Houston, C Qu, R Conte, JM Bowman, …
The Journal of Physical Chemistry A 128 (16), 3212-3219
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| Tell machine learning potentials what they are needed for: Simulation-oriented training exemplified for glycine
F Ge, R Wang, C Qu, P Zheng, A Nandi, R Conte, PL Houston, …
The Journal of Physical Chemistry Letters 15 (16), 4451-4460
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| No Headache for PIPs: A PIP Potential for Aspirin Runs Much Faster and with Similar Precision Than Other Machine-Learned Potentials
PL Houston, C Qu, Q Yu, P Pandey, R Conte, A Nandi, JM Bowman
Journal of Chemical Theory and Computation 20 (8), 3008-3018
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| Formic Acid–Ammonia Heterodimer: A New Δ-Machine Learning CCSD (T)-Level Potential Energy Surface Allows Investigation of the Double Proton Transfer
PL Houston, C Qu, Q Yu, P Pandey, R Conte, A Nandi, JM Bowman, …
Journal of Chemical Theory and Computation 20 (5), 1821-1828
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| Assessing PIP and sGDML Potential Energy Surfaces for H3O2
P Pandey, M Arandhara, PL Houston, C Qu, R Conte, JM Bowman, …
arXiv preprint arXiv:2402.11158
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| Ab Initio Potential Energy Surface for NaCl–H2 with Correct Long-Range Behavior
P Pandey, C Qu, A Nandi, Q Yu, PL Houston, R Conte, JM Bowman
The Journal of Physical Chemistry A 128 (5), 902-908
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| A New A Priori Method to Avoid Calculation of Negligible Hamiltonian Matrix Elements in CI Calculation
PL Houston, C Qu, Q Yu, P Pandey, R Conte, A Nandi, JM Bowman
The Journal of Physical Chemistry A 128 (2), 479-487
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