Joel M Bowman (J M Bowman)

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 76

Top Topics

Electron Transfer

Machine Learning

Molecular Dynamics

Top Venues

The journal of physical chemistry. A

Journal of chemical theory and computation

The Journal of chemical physics

The journal of physical chemistry letters

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

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)
Priyanka Pandey, Mrinal Arandhara, Paul L Houston, Chen Qu, Riccardo Conte, Joel M Bowman, Sai G Ramesh
Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H 3 O 2 . The journal of physical chemistry. A 128 (16) (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)
Qi Yu, Joel M Bowman
Fully Quantum Simulation of Polaritonic Vibrational Spectra of Large Cavity-Molecule System. Journal of chemical theory and computation (2024)
Qi Yu, Joel M Bowman
Fully Quantum Simulation of Polaritonic Vibrational Spectra of Large Cavity-Molecule System. Journal of chemical theory and computation 20 (10) (2024)
Priyanka Pandey, Mrinal Arandhara, Paul L Houston, Chen Qu, Riccardo Conte, Joel M Bowman, Sai G Ramesh
Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H 3 O 2 . The journal of physical chemistry. A 128 (16) (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)
Priyanka Pandey, Mrinal Arandhara, Paul L Houston, Chen Qu, Riccardo Conte, Joel M Bowman, Sai G Ramesh
Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H 3 O 2 . The journal of physical chemistry. A 128 (16) (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)
Priyanka Pandey, Mrinal Arandhara, Paul L Houston, Chen Qu, Riccardo Conte, Joel M Bowman, Sai G Ramesh
Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H 3 O 2 . The journal of physical chemistry. A (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)
Qi Yu, Joel M Bowman
Manipulating hydrogen bond dissociation rates and mechanisms in water dimer through vibrational strong coupling. Nature communications 14 (1) (2023)
Joel M Bowman, Scott H Kable, Arthur G Suits
Tribute to Paul L. Houston. The journal of physical chemistry. A 127 (9) (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)
Tomoyuki Endo, Simon P Neville, Philippe Lassonde, Chen Qu, Hikaru Fujise, Mizuho Fushitani, Akiyoshi Hishikawa, Paul L Houston, Joel M Bowman, François Légaré, Michael S Schuurman, Heide Ibrahim
Electronic relaxation and dissociation dynamics in formaldehyde: pump wavelength dependence. Physical chemistry chemical physics : PCCP 24 (3) (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)
Shanyu Han, Bin Zhao, Riccardo Conte, Christopher L Malbon, Joel M Bowman, David R Yarkony, Hua Guo
Nonadiabatic Reactive Quenching of OH( A 2 Σ + ) by H 2 : Origin of High Vibrational Excitation in the H 2 O Product. The journal of physical chemistry. A 126 (39) (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)
Tomoyuki Endo, Simon P Neville, Vincent Wanie, Samuel Beaulieu, Chen Qu, Jude Deschamps, Philippe Lassonde, Bruno E Schmidt, Hikaru Fujise, Mizuho Fushitani, Akiyoshi Hishikawa, Paul L Houston, Joel M Bowman, Michael S Schuurman, François Légaré, Heide Ibrahim
Capturing roaming molecular fragments in real time. Science (New York, N.Y.) 370 (6520) (2021)
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)
Bogdan Dereka, Qi Yu, Nicholas H C Lewis, William B Carpenter, Joel M Bowman, Andrei Tokmakoff
Crossover from hydrogen to chemical bonding. Science (New York, N.Y.) 371 (6525) (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)
Riccardo Conte, Paul L Houston, Chen Qu, Jeffrey Li, Joel M Bowman
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. The Journal of chemical physics 153 (24) (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)
Riccardo Conte, Chen Qu, Paul L Houston, Joel M Bowman
Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules. Journal of chemical theory and computation 16 (5) (2020)
Raffael Schwan, Chen Qu, Devendra Mani, Nitish Pal, Gerhard Schwaab, Joel M Bowman, Gregory S Tschumper, Martina Havenith
Observation of the Low-Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water-Trimer Potential and the Dipole-Moment Surface. Angewandte Chemie (International ed. in English) 59 (28) (2020)
Yan-Lin Fu, Xiaoxiao Lu, Yong-Chang Han, Bina Fu, Dong H Zhang, Joel M Bowman
Collision-induced and complex-mediated roaming dynamics in the H + C2H4 → H2 + C2H3 reaction. Chemical science 11 (8) (2020)
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)
Qi Yu, Joel M Bowman
Tracking Hydronium/Water Stretches in Magic H3O+(H2O)20 Clusters through High-level Quantum VSCF/VCI Calculations. The journal of physical chemistry. A 124 (6) (2020)
Paul L Houston, Riccardo Conte, Chen Qu, Joel M Bowman
Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics. The Journal of chemical physics 153 (2) (2020)
Mitchell S Quinn, Klaas Nauta, Meredith J T Jordan, Joel M Bowman, Paul L Houston, Scott H Kable
Rotational resonances in the H2CO roaming reaction are revealed by detailed correlations. Science (New York, N.Y.) 369 (6511) (2020)
Qi Yu, Joel M Bowman
Classical, Thermostated Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H7O3+ and H9O4+ (Eigen) and Comparison with Experiment. The journal of physical chemistry. A 123 (7) (2019)
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)
Qi Yu, William B Carpenter, Nicholas H C Lewis, Andrei Tokmakoff, Joel M Bowman
High-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous Proton. The journal of physical chemistry. B 123 (33) (2019)
Chinh H Duong, Nan Yang, Mark A Johnson, Ryan J DiRisio, Anne B McCoy, Qi Yu, Joel M Bowman
Disentangling the Complex Vibrational Mechanics of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds. The journal of physical chemistry. A 123 (37) (2019)
Yinan Shu, Joanna Kryven, Antonio Gustavo Sampaio de Oliveira-Filho, Linyao Zhang, Guo-Liang Song, Shaohong L Li, Rubén Meana-Pañeda, Bina Fu, Joel M Bowman, Donald G Truhlar
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen. The Journal of chemical physics 151 (10) (2019)
Ge Sun, Michael Lucas, Yu Song, Jingsong Zhang, Christopher Brazier, Paul L Houston, Joel M Bowman
H atom Product Channels in the Ultraviolet Photodissociation of the 2-Propenyl Radical. The journal of physical chemistry. A 123 (46) (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)
Joel M Bowman, Djamaladdin G Musaev, Hiroshi Nakatsuji
Keiji Morokuma. The journal of physical chemistry. A 122 (4) (2019)
Chen Qu, Joel M Bowman
IR Spectra of (HCOOH)2 and (DCOOH)2: Experiment, VSCF/VCI, and Ab Initio Molecular Dynamics Calculations Using Full-Dimensional Potential and Dipole Moment Surfaces. The journal of physical chemistry letters 9 (10) (2018)
Qi Yu, Joel M Bowman
Communication: VSCF/VCI vibrational spectroscopy of H7O3+ and H9O4+ using high-level, many-body potential energy surface and dipole moment surfaces. The Journal of chemical physics 146 (12) (2018)
Chen Qu, Qi Yu, Brian L Van Hoozen, Joel M Bowman, Rodrigo A Vargas-Hernández
Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces. Journal of chemical theory and computation 14 (7) (2018)
Chen Qu, Joel M Bowman
Assessing the Importance of the H2-H2O-H2O Three-Body Interaction on the Vibrational Frequency Shift of H2 in the sII Clathrate Hydrate and Comparison with Experiment. The journal of physical chemistry. A 123 (1) (2018)
Chen Qu, Joel M Bowman
High-dimensional fitting of sparse datasets of CCSD(T) electronic energies and MP2 dipole moments, illustrated for the formic acid dimer and its complex IR spectrum. The Journal of chemical physics 148 (24) (2018)
Benhui Yang, P Zhang, Chen Qu, X H Wang, P C Stancil, Joel M Bowman, N Balakrishnan, B M McLaughlin, R C Forrey
Full-Dimensional Quantum Dynamics of SiO in Collision with H2. The journal of physical chemistry. A 122 (6) (2018)
Chinh H Duong, Nan Yang, Patrick J Kelleher, Mark A Johnson, Ryan J DiRisio, Anne B McCoy, Qi Yu, Joel M Bowman, Bryan V Henderson, Kenneth D Jordan
Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H9O4+ Cation with Two-Color, IR-IR Double-Resonance Photoexcitation: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core. The journal of physical chemistry. A 122 (48) (2018)
Joseph P Heindel, Qi Yu, Joel M Bowman, Sotiris S Xantheas
Benchmark Electronic Structure Calculations for H3O+(H2O) n, n = 0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction. Journal of chemical theory and computation 14 (9) (2018)
Tim K Esser, Harald Knorke, Knut R Asmis, Wieland Schöllkopf, Qi Yu, Chen Qu, Joel M Bowman, Martina Kaledin
Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters. The journal of physical chemistry letters 9 (4) (2018)
Qingfeng Kee Wang, Joel M Bowman
Two-component, ab initio potential energy surface for CO2-H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both. The Journal of chemical physics 147 (16) (2018)
Paul L Houston, Xiaohong Wang, Aryya Ghosh, Joel M Bowman, Mitchell S Quinn, Scott H Kable
Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments. The Journal of chemical physics 147 (1) (2018)
Kristen Zuraski, Qingfeng Kee Wang, Daniel Kwasniewski, Joel M Bowman, Hanna Reisler
Predissociation dynamics of the HCl-(H2O)3 tetramer: An experimental and theoretical investigation. The Journal of chemical physics 148 (20) (2018)
Apurba Nandi, Chen Qu, Joel M Bowman
Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated Methanol. Journal of computational chemistry 40 (2) (2018)
Chinh H Duong, Olga Gorlova, Nan Yang, Patrick J Kelleher, Mark A Johnson, Anne B McCoy, Qi Yu, Joel M Bowman
Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H+(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and Anharmonic VSCF/VCI Theory. The journal of physical chemistry letters 8 (16) (2017)
Qi Yu, Joel M Bowman
High-Level Quantum Calculations of the IR Spectra of the Eigen, Zundel, and Ring Isomers of H+(H2O)4 Find a Single Match to Experiment. Journal of the American Chemical Society 139 (32) (2017)
Xiaohong Wang, Paul L Houston, Joel M Bowman
A new (multi-reference configuration interaction) potential energy surface for H2CO and preliminary studies of roaming. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 375 (2092) (2017)
Stuart Carter, Yimin Wang, Joel M Bowman
The Rovibrational Spectra of trans- and cis-HOCO, Calculated by MULTIMODE with ab Initio Potential Energy and Dipole Moment Surfaces. The journal of physical chemistry. A 121 (8) (2017)
Qi Yu, Joel M Bowman
How the Zundel (H5O2+) Potential Can Be Used to Predict the Proton Stretch and Bend Frequencies of Larger Protonated Water Clusters. The journal of physical chemistry letters 7 (24) (2016)