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John A. Parkhill, Ph.D. - Publications

Affiliations: 
Chemistry University of Notre Dame, Notre Dame, IN, United States 
Area:
Quantum Chemistry
Website:
http://blogs.nd.edu/parkhillgroup/
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33/36 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Parkhill JA, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.509
2019 Herr JE, Koh K, Yao K, Parkhill J. 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. PMID 31470722 DOI: 10.1063/1.5108803  0.306
2018 Herr JE, Yao K, McIntyre R, Toth DW, Parkhill J. Metadynamics for training neural network model chemistries: A competitive assessment. The Journal of Chemical Physics. 148: 241710. PMID 29960377 DOI: 10.1063/1.5020067  0.317
2018 Yao K, Herr JE, Toth DW, Mckintyre R, Parkhill J. The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics. Chemical Science. 9: 2261-2269. PMID 29719699 DOI: 10.1039/C7Sc04934J  0.364
2017 Brennan MC, Herr JE, Nguyen-Beck TS, Zinna J, Draguta S, Rouvimov S, Parkhill J, Kuno M. Origin of the Size-Dependent Stokes Shift in CsPbBr Perovskite Nanocrystals. Journal of the American Chemical Society. 139: 12201-12208. PMID 28772067 DOI: 10.1021/Jacs.7B05683  0.316
2017 Koh KJ, Nguyen-Beck TS, Parkhill J. Accelerating Realtime TDDFT with Block-Orthogonalized Manby-Miller Embedding Theory. Journal of Chemical Theory and Computation. PMID 28723221 DOI: 10.1021/Acs.Jctc.7B00494  0.422
2017 Wang H, Yao K, Parkhill JA, Schultz ZD. Detection of electron tunneling across plasmonic nanoparticle-film junctions using nitrile vibrations. Physical Chemistry Chemical Physics : Pccp. PMID 28180214 DOI: 10.1039/C6Cp08168A  0.326
2017 Yao K, Herr JE, Parkhill J. The many-body expansion combined with neural networks. The Journal of Chemical Physics. 146: 014106. PMID 28063436 DOI: 10.1063/1.4973380  0.388
2017 Lehtola S, Parkhill J, Head-Gordon M. Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes Molecular Physics. 116: 547-560. DOI: 10.1080/00268976.2017.1342009  0.761
2016 Lehtola S, Parkhill J, Head-Gordon M. Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models. The Journal of Chemical Physics. 145: 134110. PMID 27782439 DOI: 10.1063/1.4964317  0.778
2016 Nguyen TS, Parkhill J. Nonradiative Relaxation in Real-time Electronic Dynamics OSCF2: Organolead Triiodide Perovskite. The Journal of Physical Chemistry. A. PMID 27523194 DOI: 10.1021/Acs.Jpca.6B06937  0.403
2016 Nguyen TS, Koh JH, Lefelhocz S, Parkhill J. Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy. The Journal of Physical Chemistry Letters. 1590-1595. PMID 27064028 DOI: 10.1021/Acs.Jpclett.6B00421  0.419
2016 Yao K, Parkhill J. The Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks. Journal of Chemical Theory and Computation. PMID 26812530 DOI: 10.1021/Acs.Jctc.5B01011  0.35
2016 Markovich T, Blau SM, Parkhill J, Kreisbeck C, Sanders JN, Andrade X, Aspuru-Guzik A. Accelerating the computation of bath spectral densities with super-resolution Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1954-1  0.773
2015 Nguyen TS, Parkhill J. Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2. Journal of Chemical Theory and Computation. 11: 2918-2924. PMID 26575729 DOI: 10.1021/Acs.Jctc.5B00262  0.454
2015 Nguyen TS, Nanguneri R, Parkhill J. How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics. The Journal of Chemical Physics. 142: 134113. PMID 25854234 DOI: 10.1063/1.4916822  0.417
2013 Babbush R, Parkhill JA, Aspuru-Guzik A. Response to Commentary on "Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions". Frontiers in Chemistry. 1: 33. PMID 24790961 DOI: 10.3389/Fchem.2013.00033  0.77
2013 Babbush R, Parkhill J, Aspuru-Guzik A. Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions. Frontiers in Chemistry. 1: 26. PMID 24790954 DOI: 10.3389/Fchem.2013.00026  0.758
2013 McClean JR, Parkhill JA, Aspuru-Guzik A. Feynman's clock, a new variational principle, and parallel-in-time quantum dynamics. Proceedings of the National Academy of Sciences of the United States of America. 110: E3901-9. PMID 24062428 DOI: 10.1073/Pnas.1308069110  0.664
2012 Parkhill JA, Markovich T, Tempel DG, Aspuru-Guzik A. A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation. The Journal of Chemical Physics. 137: 22A547. PMID 23249084 DOI: 10.1063/1.4762441  0.79
2012 Parkhill JA, Tempel DG, Aspuru-Guzik A. Exciton coherence lifetimes from electronic structure. The Journal of Chemical Physics. 136: 104510. PMID 22423851 DOI: 10.1063/1.3689858  0.787
2012 Aggarwal RL, Farrar LW, Parkhill J, Aspuru-Guzik A, Polla DL. Measurement of the third-order nonlinear optical susceptibility χ(3) for the 1002-cm-1 mode of benzenethiol using coherent anti-Stokes Raman scattering with continuous-wave diode lasers Journal of Raman Spectroscopy. 43: 911-916. DOI: 10.1002/Jrs.3102  0.571
2011 Mardirossian N, Parkhill JA, Head-Gordon M. Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent tests. Physical Chemistry Chemical Physics : Pccp. 13: 19325-37. PMID 21956624 DOI: 10.1039/C1Cp21635J  0.613
2011 Parkhill JA, Azar J, Head-Gordon M. The formulation and performance of a perturbative correction to the perfect quadruples model. The Journal of Chemical Physics. 134: 154112. PMID 21513380 DOI: 10.1063/1.3582729  0.676
2011 Parkhill JA, Rappoport D, Aspuru-Guzik A. Modeling coherent anti-stokes raman scattering with time-dependent density functional theory: Vacuum and surface enhancement Journal of Physical Chemistry Letters. 2: 1849-1854. DOI: 10.1021/Jz2005573  0.637
2010 Parkhill JA, Head-Gordon M. A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: the singles+doubles models. The Journal of Chemical Physics. 133: 124102. PMID 20886919 DOI: 10.1063/1.3483556  0.636
2010 Parkhill JA, Head-Gordon M. A tractable and accurate electronic structure method for static correlations: the perfect hextuples model. The Journal of Chemical Physics. 133: 024103. PMID 20632744 DOI: 10.1063/1.3456001  0.659
2010 Parkhill JA, Head-Gordon M. A sparse framework for the derivation and implementation of fermion algebra Molecular Physics. 108: 513-522. DOI: 10.1080/00268971003662896  0.643
2009 Lawler KV, Parkhill JA, Head-Gordon M. The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted. The Journal of Chemical Physics. 130: 184113. PMID 19449914 DOI: 10.1063/1.3134223  0.772
2009 Parkhill JA, Lawler K, Head-Gordon M. The perfect quadruples model for electron correlation in a valence active space. The Journal of Chemical Physics. 130: 084101. PMID 19256591 DOI: 10.1063/1.3086027  0.762
2009 Parkhill JA, Chai JD, Dutoi AD, Head-Gordon M. The exchange energy of a uniform electron gas experiencing a new, flexible range separation Chemical Physics Letters. 478: 283-286. DOI: 10.1016/J.Cplett.2009.07.052  0.765
2008 Mattioda AL, Rutter L, Parkhill J, Head-Gordon M, Lee TJ, Allamandola LJ. Near-infrared spectroscopy of nitrogenated polycyclic aromatic hydrocarbon cations from 0.7 to 2.5 μm Astrophysical Journal. 680: 1243-1255. DOI: 10.1086/529484  0.593
2008 Lawler KV, Parkhill JA, Head-Gordon M. Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals Molecular Physics. 106: 2309-2324. DOI: 10.1080/00268970802443482  0.778
Low-probability matches (unlikely to be authored by this person)
2017 Yao K, Herr JE, Brown SN, Parkhill J. Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network. The Journal of Physical Chemistry Letters. PMID 28573865 DOI: 10.1021/Acs.Jpclett.7B01072  0.288
2019 Marshall-Roth T, Yao K, Parkhill JA, Brown SN. On the border between localization and delocalization: tris(iminoxolene)titanium(iv). Dalton Transactions (Cambridge, England : 2003). PMID 30628607 DOI: 10.1039/C8Dt04528C  0.279
2024 Kaufman B, Williams EC, Underkoffler C, Pederson R, Mardirossian N, Watson I, Parkhill J. COATI: Multimodal Contrastive Pretraining for Representing and Traversing Chemical Space. Journal of Chemical Information and Modeling. PMID 38316665 DOI: 10.1021/acs.jcim.3c01753  0.12
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