John Parkhill
John Parkhill
Verified email at nd.edu - Homepage
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Year
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
18482015
The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics
K Yao, JE Herr, DW Toth, R Mckintyre, J Parkhill
Chemical science 9 (8), 2261-2269, 2018
1812018
Origin of the Size-Dependent Stokes Shift in CsPbBr3 Perovskite Nanocrystals
MC Brennan, JE Herr, TS Nguyen-Beck, J Zinna, S Draguta, S Rouvimov, ...
Journal of the American Chemical Society 139 (35), 12201-12208, 2017
1262017
Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests
N Mardirossian, JA Parkhill, M Head-Gordon
Physical Chemistry Chemical Physics 13 (43), 19325-19337, 2011
822011
The many-body expansion combined with neural networks
K Yao, JE Herr, J Parkhill
The Journal of chemical physics 146 (1), 014106, 2017
732017
Intrinsic bond energies from a bonds-in-molecules neural network
K Yao, JE Herr, SN Brown, J Parkhill
The Journal of Physical Chemistry Letters 8 (12), 2689-2694, 2017
722017
The Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks
K Yao, J Parkhill
J. Chem. Theory Comput. 12 (3), 1139–1147, 2015
672015
The perfect quadruples model for electron correlation in a valence active space
JA Parkhill, K Lawler, M Head-Gordon
The Journal of chemical physics 130 (8), 084101, 2009
632009
A tractable and accurate electronic structure method for static correlations: The perfect hextuples model
JA Parkhill, M Head-Gordon
The Journal of chemical physics 133 (2), 024103, 2010
392010
A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: The models
JA Parkhill, M Head-Gordon
The Journal of chemical physics 133 (12), 124102, 2010
372010
Near-infrared spectroscopy of nitrogenated polycyclic aromatic hydrocarbon cations from 0.7 to 2.5 μm
AL Mattioda, L Rutter, J Parkhill, M Head-Gordon, TJ Lee, LJ Allamandola
The Astrophysical Journal 680 (2), 1243, 2008
362008
Metadynamics for training neural network model chemistries: A competitive assessment
JE Herr, K Yao, R McIntyre, DW Toth, J Parkhill
The Journal of chemical physics 148 (24), 241710, 2018
352018
Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals
KV Lawler, JA Parkhill, M Head-Gordon
Molecular Physics 106 (19), 2309-2324, 2008
292008
Nonadiabatic dynamics for electrons at second-order: Real-time tddft and oscf2
TS Nguyen, J Parkhill
Journal of chemical theory and computation 11 (7), 2918-2924, 2015
262015
Black-box, real-time simulations of transient absorption spectroscopy
TS Nguyen, JH Koh, S Lefelhocz, J Parkhill
The Journal of Physical Chemistry Letters 7 (8), 1590-1595, 2016
232016
Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics
JR McClean, JA Parkhill, A Aspuru-Guzik
Proceedings of the National Academy of Sciences 110 (41), E3901-E3909, 2013
232013
Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics
JR McClean, JA Parkhill, A Aspuru-Guzik
Proceedings of the National Academy of Sciences 110 (41), E3901-E3909, 2013
232013
Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics
JR McClean, JA Parkhill, A Aspuru-Guzik
Proceedings of the National Academy of Sciences 110 (41), E3901-E3909, 2013
232013
A sparse framework for the derivation and implementation of fermion algebra
JA Parkhill, M Head-Gordon
Molecular Physics 108 (3-4), 513-522, 2010
222010
Detection of electron tunneling across plasmonic nanoparticle–film junctions using nitrile vibrations
H Wang, K Yao, JA Parkhill, ZD Schultz
Physical Chemistry Chemical Physics 19 (8), 5786-5796, 2017
202017
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