Autobiography of Paul L. Houston
Houston, Paul L.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.03.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.03.2023)
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Journal Article
Capturing roaming molecular fragments in real time
Endo, Tomoyuki, Neville, Simon P, Wanie, Vincent, Beaulieu, Samuel, Qu, Chen, Deschamps, Jude, Lassonde, Philippe, Schmidt, Bruno E, Fujise, Hikaru, Fushitani, Mizuho, Hishikawa, Akiyoshi, Houston, Paul L, Bowman, Joel M, Schuurman, Michael S, Légaré, François, Ibrahim, Heide
Published in Science (American Association for the Advancement of Science) (27.11.2020)
Published in Science (American Association for the Advancement of Science) (27.11.2020)
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Journal Article
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
Yu, Qi, Qu, Chen, Houston, Paul L., Conte, Riccardo, Nandi, Apurba, Bowman, Joel M.
Published in The journal of physical chemistry letters (09.06.2022)
Published in The journal of physical chemistry letters (09.06.2022)
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Journal Article
A Machine Learning Approach for Prediction of Rate Constants
Houston, Paul L, Nandi, Apurba, Bowman, Joel M
Published in The journal of physical chemistry letters (05.09.2019)
Published in The journal of physical chemistry letters (05.09.2019)
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Journal Article
Full-dimensional potential energy surface for acetylacetone and tunneling splittings
Qu, Chen, Conte, Riccardo, Houston, Paul L, Bowman, Joel M
Published in Physical chemistry chemical physics : PCCP (07.04.2021)
Published in Physical chemistry chemical physics : PCCP (07.04.2021)
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Journal Article
Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics
Conte, Riccardo, Houston, Paul L, Qu, Chen, Li, Jeffrey, Bowman, Joel M
Published in The Journal of chemical physics (28.12.2020)
Published in The Journal of chemical physics (28.12.2020)
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Journal Article
A CCSD(T)-Based 4‑Body Potential for Water
Nandi, Apurba, Qu, Chen, Houston, Paul L, Conte, Riccardo, Yu, Qi, Bowman, Joel M
Published in The journal of physical chemistry letters (28.10.2021)
Published in The journal of physical chemistry letters (28.10.2021)
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Journal Article
A Machine Learning Approach for Rate Constants. III. Application to the Cl(2P) + CH4 → CH3 + HCl Reaction
Houston, Paul L., Nandi, Apurba, Bowman, Joel M.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.08.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.08.2022)
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Journal Article
Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods
Houston, Paul L, Qu, Chen, Nandi, Apurba, Conte, Riccardo, Yu, Qi, Bowman, Joel M
Published in The Journal of chemical physics (28.01.2022)
Published in The Journal of chemical physics (28.01.2022)
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Journal Article
PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials
Houston, Paul L, Qu, Chen, Yu, Qi, Conte, Riccardo, Nandi, Apurba, Li, Jeffrey K, Bowman, Joel M
Published in The Journal of chemical physics (28.01.2023)
Published in The Journal of chemical physics (28.01.2023)
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Journal Article
Perspective: Advanced particle imaging
Chandler, David W, Houston, Paul L, Parker, David H
Published in The Journal of chemical physics (07.07.2017)
Published in The Journal of chemical physics (07.07.2017)
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Journal Article
Δ‑Machine Learned Potential Energy Surfaces and Force Fields
Bowman, Joel M., Qu, Chen, Conte, Riccardo, Nandi, Apurba, Houston, Paul L., Yu, Qi
Published in Journal of chemical theory and computation (10.01.2023)
Published in Journal of chemical theory and computation (10.01.2023)
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Journal Article
Interfacing q‑AQUA with a Polarizable Force Field: The Best of Both Worlds
Qu, Chen, Yu, Qi, Houston, Paul L., Conte, Riccardo, Nandi, Apurba, Bowman, Joel M.
Published in Journal of chemical theory and computation (27.06.2023)
Published in Journal of chemical theory and computation (27.06.2023)
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Journal Article
Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase Trans and Gauche Ethanol Conformers
Nandi, Apurba, Conte, Riccardo, Qu, Chen, Houston, Paul L., Yu, Qi, Bowman, Joel M.
Published in Journal of chemical theory and computation (13.09.2022)
Published in Journal of chemical theory and computation (13.09.2022)
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Journal Article