John A. Parkhill, Ph.D.
Affiliations: | Chemistry | University of Notre Dame, Notre Dame, IN, United States |
Area:
Quantum ChemistryWebsite:
http://blogs.nd.edu/parkhillgroup/Google:
"John Parkhill"Mean distance: 8.51 | S | N | B | C | P |
Parents
Sign in to add mentor| Martin Head-Gordon | grad student | 2005-2010 | UC Berkeley |
| Alán Aspuru-Guzik | post-doc | 2010-2012 | Harvard |
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Publications
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| Epifanovsky E, Gilbert ATB, Feng X, et al. (2021) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801 |
| Herr JE, Koh K, Yao K, et al. (2019) Compressing physics with an autoencoder: Creating an atomic species representation to improve machine learning models in the chemical sciences. The Journal of Chemical Physics. 151: 084103 |
| Herr JE, Yao K, McIntyre R, et al. (2018) Metadynamics for training neural network model chemistries: A competitive assessment. The Journal of Chemical Physics. 148: 241710 |
| Yao K, Herr JE, Toth DW, et al. (2018) The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics. Chemical Science. 9: 2261-2269 |
| Brennan MC, Herr JE, Nguyen-Beck TS, et al. (2017) Origin of the Size-Dependent Stokes Shift in CsPbBr Perovskite Nanocrystals. Journal of the American Chemical Society. 139: 12201-12208 |
| Koh KJ, Nguyen-Beck TS, Parkhill J. (2017) Accelerating Realtime TDDFT with Block-Orthogonalized Manby-Miller Embedding Theory. Journal of Chemical Theory and Computation |
| Wang H, Yao K, Parkhill JA, et al. (2017) Detection of electron tunneling across plasmonic nanoparticle-film junctions using nitrile vibrations. Physical Chemistry Chemical Physics : Pccp |
| Yao K, Herr JE, Parkhill J. (2017) The many-body expansion combined with neural networks. The Journal of Chemical Physics. 146: 014106 |
| Lehtola S, Parkhill J, Head-Gordon M. (2017) Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes Molecular Physics. 116: 547-560 |
| Lehtola S, Parkhill J, Head-Gordon M. (2016) Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models. The Journal of Chemical Physics. 145: 134110 |