C. Qu

发表

Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory.

J. Bowman, Apurba Nandi, C. Qu, 2020, The Journal of chemical physics.

Full-Dimensional Quantum Dynamics of SiO in Collision with H2.

R. C. Forrey, J. Bowman, C. Qu, 2018, The journal of physical chemistry. A.

Capturing roaming molecular fragments in real time

B. Schmidt, H. Ibrahim, F. Légaré, 2020, Science.

Ab Initio, Embedded Local-Monomer Calculations of Methane Vibrational Energies in Clathrate Hydrates

J. Bowman, C. Qu, Chen Qu, 2016 .

Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface.

R. C. Forrey, J. Bowman, C. Qu, 2018, Physical chemistry chemical physics : PCCP.

Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?

J. Bowman, C. Qu, Chen Qu, 2019, Physical chemistry chemical physics : PCCP.

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.

J. Bowman, Apurba Nandi, C. Qu, 2022, The journal of physical chemistry letters.

Quantum calculations on a new CCSD(T) machine-learned PES reveal the leaky nature of gas-phase $trans$ and $gauche$ ethanol conformers

J. Bowman, Apurba Nandi, C. Qu, 2022, 2206.02297.

Permutationally Invariant Potential Energy Surfaces.

J. Bowman, C. Qu, Qi Yu, 2018, Annual review of physical chemistry.

A ∆-Machine Learning Approach for Force Fields, Illustrated by a CCSD(T) 4-body Correction to the MB-pol Water Potential

J. Bowman, Apurba Nandi, C. Qu, 2022, Digital Discovery.

Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone

J. Bowman, Apurba Nandi, C. Qu, 2021, The journal of physical chemistry letters.

Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics.

J. Bowman, C. Qu, P. Houston, 2020, The Journal of chemical physics.

Two-Dimensional Morphology Enhances Light-Driven H2 Generation Efficiency in CdS Nanoplatelet-Pt Heterostructures.

C. Qu, T. Lian, J. McBride, 2018, Journal of the American Chemical Society.

Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters.

Tim K. Esser, J. Bowman, C. Qu, 2018, The journal of physical chemistry letters.

Semiclassical and VSCF/VCI Calculations of the Vibrational Energies of trans- and gauche-Ethanol Using a CCSD(T) Potential Energy Surface

J. Bowman, Apurba Nandi, C. Qu, 2022, The journal of physical chemistry. A.

Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

J. Bowman, C. Qu, R. Prosmiti, 2013, The Journal of chemical physics.

Observation of the Low‐Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water‐Trimer Potential and the Dipole‐Moment Surface

Gregory S. Tschumper, J. Bowman, C. Qu, 2020, Angewandte Chemie.

Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane-Water-Water.

Joel M Bowman, Chen Qu, Riccardo Conte, 2015, Journal of chemical theory and computation.

Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle points.

J. Bowman, Apurba Nandi, C. Qu, 2019, The Journal of chemical physics.

Does Infrared Multiphoton Dissociation of Vinyl Chloride Yield Cold Vinylidene?

R. Field, J. Bowman, C. Qu, 2015, The journal of physical chemistry letters.

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.

J. Bowman, C. Qu, Chen Qu, 2018, The journal of physical chemistry. A.

MULTIMODE calculations of the infrared spectra of H7+ and D7+ using ab initio potential energy and dipole moment surfaces

J. Bowman, C. Qu, R. Prosmiti, 2013, Theoretical Chemistry Accounts.

Δ-Machine Learned Potential Energy Surfaces and Force Fields.

J. Bowman, Apurba Nandi, C. Qu, 2022, Journal of chemical theory and computation.

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.

Joel M Bowman, J. Bowman, C. Qu, 2018, The Journal of chemical physics.

Full-dimensional quantum dynamics of SO(X3Σ-) in collision with H2

R. C. Forrey, J. Bowman, C. Qu, 2020, Chemical Physics.

Diffusion Monte Carlo with fictitious masses finds holes in potential energy surfaces

J. Bowman, C. Qu, Jeffrey Li, 2021, Molecular Physics.

A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide.

J. Bowman, C. Qu, 2019, The Journal of chemical physics.

Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces.

R. A. Vargas-Hernández, J. Bowman, C. Qu, 2018, Journal of chemical theory and computation.

On the measurement of statistical dynamics using the method of Coulomb explosion imaging

B. Schmidt, H. Ibrahim, F. Légaré, 2021 .

"Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O.

Paul L Houston, Joel M Bowman, Riccardo Conte, 2015, Physical chemistry chemical physics : PCCP.

Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates.

J. Bowman, C. Qu, R. Conte, 2015, The Journal of chemical physics.

A CCSD(T)-Based 4-Body Potential for Water.

J. Bowman, Apurba Nandi, C. Qu, 2021, The journal of physical chemistry letters.

Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase Trans and Gauche Ethanol Conformers

J. Bowman, Apurba Nandi, C. Qu, 2022, Journal of chemical theory and computation.

An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces.

J. Bowman, C. Qu, Chen Qu, 2016, Physical chemistry chemical physics : PCCP.

PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials.

J. Bowman, Apurba Nandi, C. Qu, 2023, The Journal of chemical physics.

Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH4 Using as Few as 100 Configurations.

J. Bowman, Apurba Nandi, C. Qu, 2019, Journal of chemical theory and computation.

Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands

Francesco A. Evangelista, Jeremy O. Richardson, J. Bowman, 2023, Journal of the American Chemical Society.

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.

J. Bowman, Apurba Nandi, C. Qu, 2021, The Journal of chemical physics.

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.

J. Bowman, C. Qu, P. Houston, 2020, The Journal of chemical physics.

Full-dimensional potential energy surface for acetylacetone and tunneling splittings.

J. Bowman, C. Qu, P. Houston, 2020, Physical chemistry chemical physics : PCCP.

Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules

J. Bowman, C. Qu, P. Houston, 2020, Journal of chemical theory and computation.

Breaking the CCSD(T) Barrier for Machine Learned Potentials of Large Molecules: Demonstration for Acetylacetone

J. Bowman, Apurba Nandi, C. Qu, 2021 .

Full-dimensional, ab initio potential energy surface for CH3OH → CH3+OH

J. Bowman, C. Qu, Chen Qu, 2013 .

Quantum and classical IR spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using ab initio potential energy and dipole moment surfaces.

J. Bowman, C. Qu, 2018, Faraday discussions.

Diffusion Monte Carlo Calculations of Zero‐Point Energies of Methanol and Deuterated Methanol

Chen Qu, Joel M. Bowman, Apurba Nandi, 2018, J. Comput. Chem..

Teaching vibrational spectra to assign themselves.

J. Bowman, C. Qu, P. Houston, 2018, Faraday discussions.

Capturing Roaming Fragments in Real Time: A Molecular Road Movie

B. Schmidt, H. Ibrahim, F. Légaré, 2020 .

Revisiting Adiabatic Switching for Initial Conditions in Quasi-Classical Trajectory Calculations: Application to CH4.

J. Bowman, C. Qu, 2016, The journal of physical chemistry. A.

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.

J. Bowman, C. Qu, 2018, The journal of physical chemistry letters.

Adiabatic Switching Applied to the Vibrations of syn-CH3CHOO and Implications for “Zero-Point Leak” and Isomerization in Quasiclassical Trajectory Calculations

J. Bowman, Apurba Nandi, C. Qu, 2018 .

Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds.

J. Bowman, Apurba Nandi, C. Qu, 2023, Journal of chemical theory and computation.

Observation of the Low‐Frequency Spectrum of the Water Dimer as a Sensitive Test of the Water Dimer Potential and Dipole Moment Surfaces

J. Bowman, C. Qu, B. Redlich, 2019, Angewandte Chemie.

The MD17 datasets from the perspective of datasets for gas-phase "small" molecule potentials.

J. Bowman, Apurba Nandi, C. Qu, 2022, The Journal of chemical physics.

Machine learning classification can significantly reduce the cost of calculating the Hamiltonian matrix in CI calculations.

J. Bowman, Apurba Nandi, C. Qu, 2023, Journal of Chemical Physics.

MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface.

J. Bowman, Apurba Nandi, C. Qu, 2021, The journal of physical chemistry. A.