Search Results - "Houston, Paul L"

Capturing roaming molecular fragments in real time by 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

“…Since the discovery of roaming as an alternative molecular dissociation pathway in formaldehyde (H CO), it has been indirectly observed in numerous molecules…”
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Functional Tomographic Fluorescence Imaging of pH Microenvironments in Microbial Biofilms by Use of Silica Nanoparticle Sensors by HIDALGO, Gabriela, BURNS, Andrew, HERZ, Erik, HAY, Anthony G, HOUSTON, Paul L, WIESNER, Ulrich, LION, Leonard W

“…Classifications Services AEM Citing Articles Google Scholar PubMed Related Content Social Bookmarking CiteULike Delicious Digg Facebook Google+ Mendeley Reddit…”
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Autobiography of Paul L. Houston by Houston, Paul L.

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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 by Yu, Qi, Qu, Chen, Houston, Paul L., Conte, Riccardo, Nandi, Apurba, Bowman, Joel M.

“…Many model potential energy surfaces (PESs) have been reported for water; however, none are strictly from “first-principles”. Here we report such a potential,…”
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Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone by Qu, Chen, Houston, Paul L, Conte, Riccardo, Nandi, Apurba, Bowman, Joel M

“…Machine-learned potential energy surfaces (PESs) for molecules with more than 10 atoms are typically forced to use lower-level electronic structure methods…”
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Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules by Conte, Riccardo, Qu, Chen, Houston, Paul L, Bowman, Joel M

“…An efficient method is described for generating a fragmented, permutationally invariant polynomial basis to fit electronic energies and, if available,…”
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A Machine Learning Approach for Prediction of Rate Constants by Houston, Paul L, Nandi, Apurba, Bowman, Joel M

“…We report a machine learning approach to train and predict bimolecular thermal rate constants over a large temperature range. The approach uses Gaussian…”
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A CCSD(T)-Based 4‑Body Potential for Water by Nandi, Apurba, Qu, Chen, Houston, Paul L, Conte, Riccardo, Yu, Qi, Bowman, Joel M

“…High-level, ab initio calculations find that the 4-body (4-b) interaction is needed to account for near-100% of the total interaction energy for water clusters…”
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A Machine Learning Approach for Rate Constants. III. Application to the Cl(2P) + CH4 → CH3 + HCl Reaction by Houston, Paul L., Nandi, Apurba, Bowman, Joel M.

“…The temperature dependence of the thermal rate constant for the reaction Cl­(3P) + CH4 → HCl + CH3 is calculated using a Gaussian Process machine learning (ML)…”
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Calculations of Dissociation Dynamics of CH3OH on a Global Potential Energy Surface Reveal the Mechanism for the Formation of HCOH; Roaming Plays a Role by Houston, Paul L., Qu, Chen, Fu, Bina, Bowman, Joel M.

“…The experimental observation of hydroxymethylene, HCOH, following excitation of methanol at 193 nm, was reported recently ( Hockey, E. K. ; McLane, N. ;…”
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Calculations of Dissociation Dynamics of CH 3 OH on a Global Potential Energy Surface Reveal the Mechanism for the Formation of HCOH; Roaming Plays a Role by Houston, Paul L, Qu, Chen, Fu, Bina, Bowman, Joel M

“…The experimental observation of hydroxymethylene, HCOH, following excitation of methanol at 193 nm, was reported recently (Hockey, E. K.; McLane, N.; Martí,…”
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Spatial Distributions of Copper in Microbial Biofilms by Scanning Electrochemical Microscopy by Hu, Zhiqiang, Jin, Jing, Abruña, Héctor D, Houston, Paul L, Hay, Anthony G, Ghiorse, William C, Shuler, Michael L, Hidalgo, Gabriela, Lion, Leonard W

“…The spatial distribution of Cu was determined in Escherichia coli PHL628 biofilms using a scanning electrochemical microscope (SECM) consisting of a…”
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Roaming Under the Microscope: Trajectory Study of Formaldehyde Dissociation by Houston, Paul L, Conte, Riccardo, Bowman, Joel M

“…The photodissociation of formaldehyde was studied using quasi-classical trajectories to investigate “roaming,” or events involving trajectories that proceed…”
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Δ‑Machine Learned Potential Energy Surfaces and Force Fields by Bowman, Joel M., Qu, Chen, Conte, Riccardo, Nandi, Apurba, Houston, Paul L., Yu, Qi

“…There has been great progress in developing machine-learned potential energy surfaces (PESs) for molecules and clusters with more than 10 atoms. Unfortunately,…”
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Interfacing q‑AQUA with a Polarizable Force Field: The Best of Both Worlds by Qu, Chen, Yu, Qi, Houston, Paul L., Conte, Riccardo, Nandi, Apurba, Bowman, Joel M.

“…Polarizable force fields are pervasive in the fields of computational chemistry and biochemistry; however, their empirical or semiempirical nature gives them…”
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Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase Trans and Gauche Ethanol Conformers by Nandi, Apurba, Conte, Riccardo, Qu, Chen, Houston, Paul L., Yu, Qi, Bowman, Joel M.

“…Ethanol is a molecule of fundamental interest in combustion, astrochemistry, and condensed phase as a solvent. It is characterized by two methyl rotors and…”
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MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface by Qu, Chen, Houston, Paul L, Conte, Riccardo, Nandi, Apurba, Bowman, Joel M

“…A full-dimensional, permutationally invariant polynomial potential energy surface for glycine recently reported (R. Conte et al., J. Chem. Phys. 2020, 153,…”
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Semiclassical and VSCF/VCI Calculations of the Vibrational Energies of trans- and gauche-Ethanol Using a CCSD(T) Potential Energy Surface by Conte, Riccardo, Nandi, Apurba, Qu, Chen, Yu, Qi, Houston, Paul L., Bowman, Joel M.

“…A recent full-dimensional Δ-Machine learning potential energy surface (PES) for ethanol is employed in semiclassical and vibrational self-consistent field…”
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A new (multi-reference configuration interaction) potential energy surface for H₂CO and preliminary studies of roaming by Wang, Xiaohong, Houston, Paul L., Bowman, Joel M.

“…We report a new global potential energy surface (PES) for H₂CO, based on precise fitting of roughly 67 000 MRCI/cc-pVTZ energies. This PES describes the global…”
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A Status Report on “Gold Standard” Machine-Learned Potentials for Water by Yu, Qi, Qu, Chen, Houston, Paul L., Nandi, Apurba, Pandey, Priyanka, Conte, Riccardo, Bowman, Joel M.

“…Owing to the central importance of water to life as well as its unusual properties, potentials for water have been the subject of extensive research over the…”
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