Qi Yu

Emory University — United States

Physics and Astronomy · Physical Sciences

29h-index2.7kcitations113works3.62yr avg
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Research Topics

Advanced Chemical Physics Studies(39), Spectroscopy and Quantum Chemical Studies(38), Machine Learning in Materials Science(21), Spectroscopy and Laser Applications(17), Atmospheric Ozone and Climate(13)

Publications113 total

Under-seawater immersion of vertically-aligned ZnO dual-band UV photodetector for high-fidelity wireless optical communication
Journal of Alloys and Compounds·2025
“Gold-Standard” Δ-Machine Learned Transferable Potential for Linear Alkanes
The Journal of Physical Chemistry Letters·2025Open Access
Probing nuclear quantum effects in HCl clusters with high accuracy machine learning potentials
The Journal of Chemical Physics·2025
The IR spectrum of liquid water in the OH(D)-stretch region and beyond using q-AQUA-pol and the quantum local monomer theory
Molecular Physics·2025
Revisiting the H<sub>5</sub>O<sub>2</sub><sup>+</sup> IR Spectrum with VSCF/VCI and the Influence of Mark Johnson’s Experiments in Advancing the Theory of Protonated Water Clusters
The Journal of Physical Chemistry A·2025· 1 citedOpen Access
Theoretical and quantum mechanical deconstruction of vibrational energy transfer pathways modified by collective vibrational strong coupling
Nature Communications·2025· 7 citedOpen Access
Hydrogen-Bonded Complexes of Methylnitrene
The Journal of Physical Chemistry Letters·2025· 1 cited
A perspective marking 20 years of using permutationally invariant polynomials for molecular potentials
The Journal of Chemical Physics·2025· 7 citedOpen Access
Theoretical study on the structures and pharmacokinetic evaluation of verticillane-type diterpenes from soft coral Heteroxenia ghardaqensis
BMC Chemistry·2025Open Access
Quantum Nature of Ubiquitous Vibrational Features Revealed for Ethylene Glycol
Journal of Chemical Theory and Computation·2025· 5 citedOpen Access
Extending atomic decomposition and many-body representation with a chemistry-motivated approach to machine learning potentials
Nature Computational Science·2025· 7 citedOpen Access
Cauchy Diffusion: A Heavy-tailed Denoising Diffusion Probabilistic Model for Speech Synthesis
Proceedings of the AAAI Conference on Artificial Intelligence·2025· 2 citedOpen Access
Chlorosulfenic Acid: An Important Linker in the Coupled Sulfur and Chlorine Chemistry in the Venusian Atmosphere
Chemistry - A European Journal·2025· 2 cited
A Perspective Marking 20 Years of UsingPermutationally Invariant Polynomials forMolecular Potentials
2025· 1 citedOpen Access
A model-free framework for evaluating the reliability of a new device with multiple imperfect reference standards
Biometrics·2025
Extending the atomic decomposition and many-body representation, a chemistry-motivated monomer-centered approach for machine learning potentials
arXiv (Cornell University)·2024· 1 citedOpen Access
Δ-Machine Learning to Elevate DFT-Based Potentials and a Force Field to the CCSD(<i>T</i>) Level Illustrated for Ethanol
Journal of Chemical Theory and Computation·2024· 17 citedOpen Access
$Δ$-Machine Learning to Elevate DFT-based Potentials and a Force Field to the CCSD(T) Level Illustrated for Ethanol
arXiv (Cornell University)·2024Open Access
Fully Quantum Simulation of Polaritonic Vibrational Spectra of Large Cavity-Molecule System
Journal of Chemical Theory and Computation·2024· 7 cited
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· 11 citedOpen Access
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Frequent Co-authors

Joel M. Bowman(34), Chen Qu(18), Paul L. Houston(15), Riccardo Conte(15), Apurba Nandi(15), Sharon Hammes‐Schiffer(6), Yue Cui(5), Priyanka Pandey(4), William Benjamin Carpenter(3), Andrei Tokmakoff(3), Yiqun Liu(3), Xiaojin Luo(3), Li Yang(3), Chinh H. Duong(3), Nan Yang(3), Mark A. Johnson(3), Anne B. McCoy(3), Bogdan Dereka(2), Nicholas H. C. Lewis(2), Ryan C. Fortenberry(2)