Papers Since 2013:

(32) John Herr, Kun Yao, Ryker McIntyre, David Toth, and John Parkhill. Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment. The Journal of Chemical Physics. 2018 (accepted)

(31) Kun Yao, John E. Herr, David W. Toth, Ryker Mckintyre and John Parkhill.The TensorMol-0.1 Model Chemistry: a Neural Network Augmented with Long-Range PhysicsChemical Science, 2018, DOI: 10.1039/C7SC04934J

(30) Michael Brennan, John Herr, Triet S. Nguyen-Beck, Jessica Zinna, Sergiu Draguta, Sergei Rouvimov, John Parkhill, & Masaru Kuno. Origin of the Size-Dependent Stokes Shift in CsPbBr3 Perovskite Nanocrystals. Journal of American Chemical Society (2017). DOI:10.1021/jacs.7b05683

(29) Kevin Koh, Triet S. Nguyen-Beck, & John Parkhill. Accelerating Realtime TDDFT with Block-Orthogonalized Manby-Miller Embedding Theory. Journal of Chemical Theory and Computation (2017). DOI: 10.1021/acs.jctc.7b00494

(28) Kun Yao, John E. Herr, Seth N. Brown, & John Parkhill. Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network. Journal of Physical Chemistry Letters (2017). DOI: 10.1021/acs.jpclett.7b01072

(27) Susi Lehtola, John Parkhill, & Martin Head-GordonOrbital Optimization in the Perfect Pairing Hierarchy. Applications to Full-Valence Calculations on Linear Polyacenes. Molecular Physics (2017). DOI: 10.1080/00268976.2017.1342009

(26) Hao Wang, Kun Yao, John Parkhill, & Zachary D. Schultz. Detection of Electron Tunneling across Plasmonic Nanoparticle-Film Junctions Using Nitrile Vibrations. Physical Chemistry Chemical Physics (2017). DOI: 10.1039/C6CP08168A

(25) Kun Yao, John Herr, & John ParkhillThe Many-body Expansion Combined with Neural Networks. Journal of Chemical Physics (2016). DOI: 10.1063/1.4973380

(24) Susi Lehtola, John Parkhill, & Martin Head-Gordon. Cost-Effective Description of Strong Correlation: Efficient Implementations of the Perfect Quadruples and Perfect Hextuples Models. Journal of Chemical Physics (2016). DOI: 10.1063/1.4964317

(23) Triet S. Nguyen, John ParkhillNonradiative Relaxation in Real-time Electronic Dynamics OSCF2: Organolead Triiodide Perovskite. Journal of Physical Chemistry A (2016). DOI: 10.1021/acs.jpca.6b06937

(22) Thomas Markovich, Samuel M. Blau, John Parkhill, Christoph Kreisbeck, Jacob N. Sanders, Xavier Andrade, & Alán Aspuru-GuzikAccelerating the Computation of Bath Spectral Densities with Super-resolution. Theoretical Chemistry Accounts (2016). DOI: 10.1007/s00214-016-1954-1

(21) Triet S. Nguyen, Joong Hoon Koh, Susan Lefelhocz, & John Parkhill. Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy. Journal of Physical Chemistry Letters (2016). DOI: 10.1021/acs.jpclett.6b00421 (LiveSlides presentation)

(20) Kun Yao, John Parkhill. The Kinetic Energy of Hydrocarbons as a Function of Electron Density and  Convolutional Neural Networks. Journal of Chemical Theory and Computation (2016). DOI:10.1021/acs.jctc.5b01011

(19) Triet S. Nguyen, John Parkhill. Non-Adiabatic Dynamics for Electrons at Second-Order: Real-time TDDFT and OSCF2. Journal of Chemical Theory and Computation (2015). DOI:10.1021/acs.jctc.5b00262

(18) Triet S. Nguyen, Ravindra Nanguneri, & John Parkhill. How Electronic Dynamics with Pauli Exclusion Produces Fermi-Dirac Statistics. The Journal of Chemical Physics (2015). DOI: 10.1063/1.4916822

(17)  Shao, Y. et al. Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package. Molecular Physics (2014). DOI: 10.1080/00268976.2014.952696.

(16) Ryan Babbush, John Parkhill, & Alán Aspuru-Guzik. Force-Field Functor Theory: Classical Force-Fields which Reproduce Equilibrium Quantum Distributions. Frontiers (2013). DOI: 10.3389/fchem.2013.00026

(15) Jarrod McClean, John Parkhill, & Alán Aspuru-Guzik. Feynman’s Clock, a New Variational Principle, and Parallel-in-Time Quantum Dynamics. Proc. Nat. Aca. Sci. (2013). DOI: 10.1073/pnas.1308069110

Papers Before 2013:

(14) J. A. Parkhill, Alán Aspuru-Guzik. A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation. J. Chem. Phys. 137, 22A547 2012.

(13) John A. Parkhill, David G. Tempel, & Alán Aspuru-Guzik. Exciton coherence lifetimes from electronic structure. The Journal of Chemical Physics, 136(10):104510, 2012.

(12) R. L. Aggarwal, L.W. Farrar, J. Parkhill, A. Aspuru-Guzik, and D. L. Polla. Measurement of the third order non-linear optical susceptibility x(3) for the 1002 mode of benzenethiol using coherent anti-stokes Raman scattering with continuous-wave diode lasers. Journal of Raman Spectroscopy, 43(7):911–916, 2012.

(11) John A. Parkhill, Dmitrij Rappoport, & Alán Aspuru-Guzik. Modeling coherent anti-stokes raman scattering with time-dependent density functional theory: Vacuum and surface enhancement. The Journal of Physical Chemistry Letters, 2(15):1849–1854, 2011.

(10) John A. Parkhill, Julian Azar, & Martin Head-Gordon. The formulation and performance of a perturbative correction to the perfect quadruples model. The Journal of Chemical Physics, 134(15):154112, 2011

(9) Narbe Mardirossian, John A. Parkhill, & Martin Head-Gordon. Benchmark results for empirical post-gga functionals: Difficult exchange problems and independent tests. Phys. Chem. Chem. Phys., 13(43):19325–19337, 2011.

(8) John A. Parkhill, Martin Head-Gordon. A tractable and accurate electronic structure method for static correlations: The perfect hextuples model. The Journal of Chemical Physics, 133(2):024103, 2010.

(7) John A Parkhill, Martin Head-Gordon. A sparse framework for the derivation and implementation of fermion algebra. Molecular Physics, 108(3):513, 2010.

(6) John A. Parkhill and Martin Head-Gordon. 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(12):124102, 2010.

(5) John A. Parkhill, Keith Lawler, & Martin Head-Gordon. The perfect quadruples model for electron correlation in a valence active space. The Journal of Chemical Physics, 130(8):084101, 2009.

(4) John A. Parkhill, Jeng-Da Chai, & Martin Head-Gordon. The exchange energy of a uniform electron gas experiencing a new, flexible range separation. Chemical Physics Letters, 478:283–286, 2009.

(3) Keith V. Lawler, John A. Parkhill, & Martin Head-Gordon. The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted. The Journal of Chemical Physics, 130(18):184113, 2009.

(2) Andrew L. Mattioda, Lindsay Rutter, John Parkhill, Martin Head-Gordon, Timothy J. Lee, & Louis J. Allamandola. Near-infrared spectroscopy of nitrogenated polycyclic aromatic hydrocarbon cations from 0.7 to 2.5 μm. Ļe Astrophysical Journal, 680(2):1243–1255, 2008.

(1) Keith V. Lawler, John A. Parkhill, & Martin Head-Gordon. Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals. Molecular Physics, 106(19):2309–2324, 2008.

First author, Corresponding author


(7) Joong Hoon Koh, Triet S. Nguyen, & John Parkhill. Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy. Midwest Theoretical Chemistry Conference – Pittsburgh, PA (2016)

(6) Triet S. Nguyen, Joong Hoon Koh, & John Parkhill. Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy. 251th ACS National Meeting – San Diego, CA (2016) (Sci-Mix & PHYS)

(5) Triet S. Nguyen & John Parkhill. Real-time Electronic Dynamics OSCF2. Midwest Theoretical Chemistry Conference – Ann Arbor, MI (2015) (Best Poster Award)

(4) Kun Yao & John Parkhill. Using Deep Neural Networks to Construct Kinetic Energy Functional. The 15th International Conference of Quantum Chemistry – Beijing, China (2015) and Midwest Theoretical Chemistry Conference – Ann Arbor, MI (2015).

(3) Triet S. Nguyen & John Parkhill. Real-time Electronic Dynamics OSCF2. 249th ACS National Meeting – Denver, CO (2015).

(2) Triet S. Nguyen & John Parkhill. Non-radiative Dynamics From Electronic Structure The American Conference on Theoretical Chemistry – Telluride, CO (2014).

(1) Triet S. Nguyen & John Parkhill. Constructing More Realistic Molecular Bath Models. 246th ACS National Meeting – Indianapolis, IN (2013) (1 month after arriving at ND).

*Presenting author