Chen Qu

A perspective marking 20 years of using permutationally invariant polynomials for molecular potentials

Staphylococcus aureus induces Gasdermin A-dependent keratinocyte pyroptosis

Δ-Machine Learning to Elevate DFT-Based Potentials and a Force Field to the CCSD(<i>T</i>) Level Illustrated for Ethanol

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

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

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

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

Δ-Machine Learned Potential Energy Surfaces and Force Fields

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

The MD17 datasets from the perspective of datasets for gas-phase “small” molecule potentials

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

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

Capturing roaming molecular fragments in real time

Full-dimensional potential energy surface for acetylacetone and tunneling splittings

Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules

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

Full-dimensional, <i>ab initio</i> potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics

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

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

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

Full and fragmented permutationally invariant polynomial potential energy surfaces for <i>trans</i> and <i>cis N</i>-methyl acetamide and isomerization saddle points

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

Permutationally Invariant Potential Energy Surfaces

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

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

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

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

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

Full-Dimensional Quantum Dynamics of SiO in Collision with H₂

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