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The Journal of Physical Chemistry. A|June 17, 2020
A Machine Learning Approach for Rate Constants. II. Clustering, Training, and Predictions for the O(<sup>3</sup>P) + HCl → OH + Cl ReactionApurba Nandi, Joel M Bowman, Paul HoustonJournal of Computational Chemistry|October 5, 2018
Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated MethanolApurba Nandi, Chen Qu, Joel M BowmanJournal of Chemical Theory and Computation|March 22, 2019
Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH<sub>4</sub> Using as Few as 100 ConfigurationsApurba Nandi, Chen Qu, Joel M BowmanThe Journal of Chemical Physics|September 1, 2019
Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle pointsApurba Nandi, Chen Qu, Joel M BowmanThe Journal of Physical Chemistry. A|August 12, 2022
A Machine Learning Approach for Rate Constants. III. Application to the Cl(<sup>2</sup>P) + CH<sub>4</sub> → CH<sub>3</sub> + HCl ReactionPaul L Houston, Apurba Nandi, Joel M BowmanThe Journal of Physical Chemistry Letters|August 20, 2019
A Machine Learning Approach for Prediction of Rate ConstantsPaul L Houston, Apurba Nandi, Joel M BowmanThe Journal of Physical Chemistry. A|April 3, 2026
Tests Demonstrate the Accuracy of the <i>Q</i><sub><i>im</i></sub>-Reaction Path Hamiltonian for Double-Well Tunneling Splittings for H-Atom TransferChen Qu, Apurba Nandi, Paul L Houston, et al.Nature Chemistry|January 19, 2021
Quasiclassical simulations based on cluster models reveal vibration-facilitated roaming in the isomerization of CO adsorbed on NaClApurba Nandi, Peng Zhang, Jun Chen, et al.The Journal of Physical Chemistry. A|June 10, 2021
MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy SurfaceChen Qu, Paul L Houston, Riccardo Conte, et al.The Journal of Physical Chemistry Letters|May 19, 2021
Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom AcetylacetoneChen Qu, Paul L Houston, Riccardo Conte, et al.Pageof 29