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Journal of Chemical Theory and Computation|May 7, 2025
Quantum Nature of Ubiquitous Vibrational Features Revealed for Ethylene GlycolApurba Nandi, Riccardo Conte, Priyanka Pandey, et al.The Journal of Physical Chemistry. A|January 25, 2024
Ab Initio Potential Energy Surface for NaCl-H<sub>2</sub> with Correct Long-Range BehaviorPriyanka Pandey, Chen Qu, Apurba Nandi, et al.The Journal of Physical Chemistry Letters|September 1, 2023
A Status Report on "Gold Standard" Machine-Learned Potentials for WaterQi Yu, Chen Qu, Paul L Houston, et al.Journal of Chemical Theory and Computation|April 9, 2024
No Headache for PIPs: A PIP Potential for Aspirin Runs Much Faster and with Similar Precision Than Other Machine-Learned PotentialsPaul L Houston, Chen Qu, Qi Yu, et al.The Journal of Physical Chemistry. A|July 24, 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 ClustersRuitao Ma, Chen Qu, Paul L Houston, et al.The Journal of Physical Chemistry. A|January 7, 2026
New Permutationally Invariant Polynomial Potential Energy Surfaces for H<sub>5</sub>O<sub>2</sub><sup>+</sup> with Fast Analytical Gradients Calculated Using Reverse DifferentiationSaikiran Kotaru, Chen Qu, Paul L Houston, et al.The Journal of Chemical Physics|August 16, 2023
Machine learning classification can significantly reduce the cost of calculating the Hamiltonian matrix in CI calculationsChen Qu, Paul L Houston, Qi Yu, et al.The Journal of Physical Chemistry. A|January 5, 2024
A New <i>A Priori</i> Method to Avoid Calculation of Negligible Hamiltonian Matrix Elements in CI CalculationPaul L Houston, Chen Qu, Qi Yu, et al.The Journal of Chemical Physics|February 1, 2023
PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomialsPaul L Houston, Chen Qu, Qi Yu, et al.Journal of Chemical Theory and Computation|October 3, 2024
Δ-Machine Learning to Elevate DFT-Based Potentials and a Force Field to the CCSD(<i>T</i>) Level Illustrated for EthanolApurba Nandi, Priyanka Pandey, Paul L Houston, et al.Pageof 5