Qi Yu

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 30

Top Topics

Liquid Chromatography

Density Functional Theory

Machine Learning

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. A

The journal of physical chemistry letters

The Journal of chemical physics

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)
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)
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, 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, 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 128 (2) (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)
Joseph A Dickinson, Qi Yu, Sharon Hammes-Schiffer
Generalized Nuclear-Electronic Orbital Multistate Density Functional Theory for Multiple Proton Transfer Processes. The journal of physical chemistry letters (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)
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)
Qi Yu, Sharon Hammes-Schiffer
Multidimensional Quantum Dynamical Simulation of Infrared Spectra under Polaritonic Vibrational Strong Coupling. The journal of physical chemistry letters 13 (48) (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)
Qi Yu, Saswata Roy, Sharon Hammes-Schiffer
Nonadiabatic Dynamics of Hydrogen Tunneling with Nuclear-Electronic Orbital Multistate Density Functional Theory. 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 (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)
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)
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)
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)
Zhen Tao, Qi Yu, Saswata Roy, Sharon Hammes-Schiffer
Direct Dynamics with Nuclear-Electronic Orbital Density Functional Theory. Accounts of chemical research 54 (22) (2021)
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)
Qi Yu, Sharon Hammes-Schiffer
Nuclear-Electronic Orbital Multistate Density Functional Theory. The journal of physical chemistry letters 11 (23) (2020)
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)