{"id":1304,"date":"2024-10-16T13:05:59","date_gmt":"2024-10-16T17:05:59","guid":{"rendered":"https:\/\/scholarblogs.emory.edu\/bowman\/?page_id=1304"},"modified":"2024-10-19T12:09:15","modified_gmt":"2024-10-19T16:09:15","slug":"publications-2024","status":"publish","type":"page","link":"https:\/\/scholarblogs.emory.edu\/bowman\/publications-2024\/","title":{"rendered":"Publications 2024"},"content":{"rendered":"\n\n\n\n\n\n\n\n\n\n\n\n\n
Calculations of Dissociation Dynamics of CH3<\/sub>OH on a Global Potential Energy Surface Reveal the Mechanism for the Formation of HCOH; Roaming Plays a Role<\/a><\/p>\n
PL Houston, C Qu, B Fu, JM Bowman<\/div>\n
The Journal of Physical Chemistry Letters 15, 9994-10000<\/div>\n<\/td>\n
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\u0394-Machine Learning to Elevate DFT-Based Potentials and a Force Field to the CCSD(T<\/i>) Level Illustrated for Ethanol<\/a><\/p>\n
A Nandi, P Pandey, PL Houston, C Qu, Q Yu, R Conte, A Tkatchenko, …<\/div>\n
Journal of Chemical Theory and Computation<\/div>\n<\/td>\n
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Fully Quantum Simulation of Polaritonic Vibrational Spectra of Large Cavity-Molecule System<\/a><\/p>\n
Q Yu, JM Bowman<\/div>\n
Journal of Chemical Theory and Computation 20 (10), 4278-4287<\/div>\n<\/td>\n
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Diffusion Monte Carlo and PIMD calculations of radial distribution functions using an updated CCSD(T) potential for CH5<\/sub>+<\/sup><\/a><\/p>\n
C Qu, Q Yu, PL Houston, P Pandey, R Conte, A Nandi, JM Bowman<\/div>\n
Molecular Physics 122 (7-8), e2262058<\/div>\n<\/td>\n
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Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H3<\/sub>O2<\/sub>\u2013<\/sup><\/a><\/p>\n
P Pandey, M Arandhara, PL Houston, C Qu, R Conte, JM Bowman, …<\/div>\n
The Journal of Physical Chemistry A 128 (16), 3212-3219<\/div>\n<\/td>\n
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Tell machine learning potentials what they are needed for: Simulation-oriented training exemplified for glycine<\/a><\/p>\n
F Ge, R Wang, C Qu, P Zheng, A Nandi, R Conte, PL Houston, …<\/div>\n
The Journal of Physical Chemistry Letters 15 (16), 4451-4460<\/div>\n<\/td>\n
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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<\/a><\/p>\n
PL Houston, C Qu, Q Yu, P Pandey, R Conte, A Nandi, JM Bowman<\/div>\n
Journal of Chemical Theory and Computation 20 (8), 3008-3018<\/div>\n<\/td>\n
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Formic Acid\u2013Ammonia Heterodimer: A New \u0394-Machine Learning CCSD (T)-Level Potential Energy Surface Allows Investigation of the Double Proton Transfer<\/a><\/p>\n
PL Houston, C Qu, Q Yu, P Pandey, R Conte, A Nandi, JM Bowman, …<\/div>\n
Journal of Chemical Theory and Computation 20 (5), 1821-1828<\/div>\n<\/td>\n
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Assessing PIP and sGDML Potential Energy Surfaces for H3O2<\/a><\/p>\n
P Pandey, M Arandhara, PL Houston, C Qu, R Conte, JM Bowman, …<\/div>\n
arXiv preprint arXiv:2402.11158<\/div>\n<\/td>\n
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Ab Initio Potential Energy Surface for NaCl\u2013H2<\/sub>\u00a0with Correct Long-Range Behavior<\/a><\/p>\n
P Pandey, C Qu, A Nandi, Q Yu, PL Houston, R Conte, JM Bowman<\/div>\n
The Journal of Physical Chemistry A 128 (5), 902-908<\/div>\n<\/td>\n
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A New\u00a0A Priori<\/i>\u00a0Method to Avoid Calculation of Negligible Hamiltonian Matrix Elements in CI Calculation<\/a><\/p>\n
PL Houston, C Qu, Q Yu, P Pandey, R Conte, A Nandi, JM Bowman<\/div>\n
The Journal of Physical Chemistry A 128 (2), 479-487<\/div>\n<\/td>\n
\u00a0<\/td>\n\u00a0<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n","protected":false},"excerpt":{"rendered":"

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 … Continue reading →<\/span><\/a><\/p>\n","protected":false},"author":2818,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1304","page","type-page","status-publish","hentry"],"jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/pages\/1304","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/users\/2818"}],"replies":[{"embeddable":true,"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/comments?post=1304"}],"version-history":[{"count":13,"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/pages\/1304\/revisions"}],"predecessor-version":[{"id":1340,"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/pages\/1304\/revisions\/1340"}],"wp:attachment":[{"href":"https:\/\/scholarblogs.emory.edu\/bowman\/wp-json\/wp\/v2\/media?parent=1304"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}