{"id":7,"date":"2013-03-05T15:51:58","date_gmt":"2013-03-05T15:51:58","guid":{"rendered":"http:\/\/blogs.nd.edu\/parkhillgroup\/?page_id=7"},"modified":"2018-02-04T00:12:19","modified_gmt":"2018-02-04T00:12:19","slug":"publications","status":"publish","type":"page","link":"https:\/\/sites.nd.edu\/parkhillgroup\/publications\/","title":{"rendered":"Publications"},"content":{"rendered":"

Papers Since 2013:<\/strong><\/p>\n

(32) John Herr, Kun Yao, Ryker McIntyre, David Toth, and John Parkhill.\u00a0Metadynamics for Training Neural Network Model Chemistries: a Competitive Assessment. The Journal of Chemical Physics. 2018 (accepted)<\/p>\n

(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 Physics<\/a>.\u00a0Chemical Science<\/em>, 2018, DOI: 10.1039\/C7SC04934J<\/p>\n

(30) Michael Brennan,<\/em>\u00a0John Herr<\/em>, Triet S. Nguyen-Beck, Jessica Zinna, Sergiu Draguta, Sergei Rouvimov, John Parkhill<\/strong>, & Masaru Kuno<\/strong>. Origin of the Size-Dependent Stokes Shift in CsPbBr3 Perovskite Nanocrystals<\/a>. Journal of American Chemical Society (2017). DOI:10.1021\/jacs.7b05683<\/p>\n

(29) Kevin Koh<\/em>, Triet S. Nguyen-Beck, & John Parkhill<\/strong>. Accelerating Realtime TDDFT with Block-Orthogonalized Manby-Miller Embedding Theory<\/a>. Journal of Chemical Theory and Computation (2017). DOI:\u00a010.1021\/acs.jctc.7b00494<\/p>\n

(28) Kun Yao<\/em>, John E. Herr, Seth N. Brown, & John Parkhill<\/strong>. Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network.<\/a>\u00a0Journal of Physical Chemistry Letters (2017). DOI: 10.1021\/acs.jpclett.7b01072<\/p>\n

(27) Susi Lehtola<\/em>, John Parkhill, &\u00a0Martin Head-Gordon<\/strong>.\u00a0Orbital Optimization in the Perfect Pairing Hierarchy. Applications to Full-Valence Calculations on Linear Polyacenes<\/a>. Molecular Physics (2017). DOI: 10.1080\/00268976.2017.1342009<\/p>\n

(26) Hao Wang<\/em>, Kun Yao, John Parkhill, & Zachary D. Schultz<\/strong>. Detection of Electron Tunneling across Plasmonic Nanoparticle-Film Junctions Using Nitrile Vibrations.<\/a> Physical Chemistry Chemical Physics (2017). DOI:\u00a010.1039\/C6CP08168A<\/p>\n

(25) Kun Yao<\/em>, John Herr, & John Parkhill<\/strong>.\u00a0The Many-body Expansion Combined with Neural Networks<\/a>.\u00a0Journal of Chemical Physics (2016). DOI:\u00a010.1063\/1.4973380<\/p>\n

(24) Susi Lehtola<\/em>, John Parkhill, &\u00a0Martin Head-Gordon<\/strong>. Cost-Effective Description of Strong Correlation: Efficient Implementations of the Perfect Quadruples and Perfect Hextuples Models<\/a>. Journal of Chemical Physics (2016). DOI: 10.1063\/1.4964317<\/p>\n

(23) Triet S. Nguyen<\/em>, John Parkhill<\/strong>.\u00a0Nonradiative Relaxation in Real-time Electronic Dynamics OSCF2: Organolead Triiodide Perovskite<\/a>. Journal of Physical Chemistry A (2016). DOI:\u00a010.1021\/acs.jpca.6b06937<\/p>\n

(22) Thomas Markovich<\/em>, Samuel M. Blau, John Parkhill, Christoph\u00a0Kreisbeck, Jacob N. Sanders, Xavier Andrade, & Al\u00e1n\u00a0Aspuru-Guzik<\/strong>.\u00a0Accelerating the Computation of Bath Spectral Densities with Super-resolution<\/a>. Theoretical Chemistry Accounts\u00a0(2016). DOI:\u00a010.1007\/s00214-016-1954-1<\/p>\n

(21) Triet S. Nguyen<\/em>,\u00a0Joong Hoon Koh, Susan Lefelhocz, & John Parkhill<\/strong>. Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy<\/a>. Journal of Physical Chemistry Letters (2016).\u00a0DOI: 10.1021\/acs.jpclett.6b00421 (LiveSlides presentation<\/a>)<\/p>\n

(20) Kun Yao<\/em>, John Parkhill<\/strong>. The Kinetic Energy of Hydrocarbons as a Function of Electron Density and\u00a0 Convolutional Neural Networks<\/a>. Journal of Chemical Theory and Computation (2016). DOI:10.1021\/acs.jctc.5b01011<\/p>\n

(19)\u00a0Triet S. Nguyen<\/em>, John Parkhil<\/strong>l.\u00a0Non-Adiabatic Dynamics for Electrons at Second-Order: Real-time TDDFT and OSCF2<\/a>. Journal of Chemical Theory and Computation (2015). DOI:10.1021\/acs.jctc.5b00262<\/p>\n

(18)\u00a0Triet S. Nguyen<\/em>, Ravindra Nanguneri, & John Parkhill<\/strong>. How Electronic Dynamics with Pauli Exclusion Produces Fermi-Dirac Statistics<\/a>. The Journal of Chemical Physics (2015). DOI: 10.1063\/1.4916822<\/p>\n

(17) \u00a0Shao, Y<\/em>. et al.\u00a0Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package<\/a>. Molecular\u00a0Physics (2014). DOI:\u00a010.1080\/00268976.2014.952696.<\/p>\n

(16) Ryan Babbush<\/em>, John Parkhill, & Al\u00e1n Aspuru-Guzik<\/strong>. Force-Field Functor Theory: Classical Force-Fields which Reproduce Equilibrium Quantum Distributions<\/a>. Frontiers (2013). DOI: 10.3389\/fchem.2013.00026<\/p>\n

(15) Jarrod McClean<\/em>, John Parkhill, & Al\u00e1n Aspuru-Guzik<\/strong>. Feynman\u2019s Clock, a New Variational Principle, and Parallel-in-Time Quantum Dynamics<\/a>. Proc. Nat. Aca. Sci. (2013). DOI: 10.1073\/pnas.1308069110<\/p>\n

Papers Before 2013:<\/strong><\/p>\n

(14) J. A. Parkhill,<\/em>\u00a0Al\u00e1n<\/strong>\u00a0Aspuru-Guzik<\/strong>. A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation<\/a>. J. Chem. Phys. 137, 22A547 2012.<\/p>\n

(13) John A. Parkhill<\/em>, David G. Tempel, &\u00a0Al\u00e1n<\/strong>\u00a0Aspuru-Guzik<\/strong>. Exciton coherence lifetimes from electronic structure.<\/a> The Journal of Chemical Physics, 136(10):104510, 2012.<\/p>\n

(12) R. L. Aggarwal<\/em>, L.W. Farrar, J. Parkhill, A. Aspuru-Guzik, and D. L. Polla<\/strong>. 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.<\/p>\n

(11) John A. Parkhill<\/em>, Dmitrij Rappoport, &\u00a0Al\u00e1n<\/strong>\u00a0Aspuru-Guzik<\/strong>. Modeling coherent anti-stokes raman scattering with time-dependent density functional theory: Vacuum and surface enhancement.<\/a> The Journal of Physical Chemistry Letters, 2(15):1849–1854, 2011.<\/p>\n

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

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

(8) John A. Parkhill,<\/em>\u00a0Martin Head-Gordon<\/strong>. A tractable and accurate electronic structure method for static correlations: The perfect hextuples model. <\/a>The Journal of Chemical Physics, 133(2):024103, 2010.<\/p>\n

(7) John A Parkhill,<\/em>\u00a0Martin Head-Gordon<\/strong>. A sparse framework for the derivation and implementation of fermion algebra<\/a>. Molecular Physics, 108(3):513, 2010.<\/p>\n

(6) John A. Parkhill<\/em> and Martin Head-Gordon<\/strong>. A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references:<\/a> The singles + doubles models. The Journal of Chemical Physics, 133(12):124102, 2010.<\/p>\n

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

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

(3) Keith V. Lawler<\/em>, John A. Parkhill, & Martin Head-Gordon<\/strong>. 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.<\/p>\n

(2) Andrew L. Mattioda<\/em>, Lindsay Rutter, John Parkhill, Martin Head-Gordon, Timothy J. Lee, & Louis J. Allamandola<\/strong>. Near-infrared spectroscopy of nitrogenated polycyclic aromatic hydrocarbon cations from 0.7 to 2.5 \u03bcm. \u013be Astrophysical Journal, 680(2):1243–1255, 2008.<\/p>\n

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

First author, <\/em>Corresponding author<\/strong><\/p>\n

Posters:<\/h1>\n

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

(6)\u00a0Triet S. Nguyen<\/em>, Joong Hoon Koh, & John Parkhill. Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy<\/a>. 251th<\/sup> ACS National Meeting\u00a0– San Diego, CA (2016) (Sci-Mix & PHYS)<\/p>\n

(5)\u00a0Triet S. Nguyen<\/em> & John Parkhill. Real-time Electronic Dynamics OSCF2<\/a>.\u00a0Midwest Theoretical Chemistry Conference – Ann Arbor, MI (2015) (Best Poster Award)<\/p>\n

(4) Kun Yao<\/em> & John Parkhill.\u00a0Using Deep Neural Networks to Construct Kinetic Energy Functional<\/a>. The 15th<\/sup> International Conference\u00a0of Quantum Chemistry – Beijing, China (2015) and Midwest Theoretical Chemistry Conference – Ann Arbor, MI (2015).<\/p>\n

(3) Triet S. Nguyen<\/em> & John Parkhill. Real-time Electronic Dynamics OSCF2<\/a>. 249th<\/sup> ACS National Meeting – Denver, CO (2015).<\/p>\n

(2) Triet S. Nguyen<\/em> & John Parkhill.\u00a0Non-radiative Dynamics From Electronic Structure<\/a>.\u00a0 The American Conference on Theoretical Chemistry – Telluride, CO (2014).<\/span><\/p>\n

(1) Triet S. Nguyen<\/em> & John Parkhill.\u00a0Constructing More Realistic Molecular Bath Models<\/a>. 246th<\/sup> ACS National Meeting – Indianapolis, IN\u00a0(2013) (1 month after arriving at ND).<\/p>\n

*Presenting author<\/em><\/p>\n","protected":false},"excerpt":{"rendered":"

Papers Since 2013: (32) John Herr, Kun Yao, Ryker McIntyre, David Toth, and John Parkhill.\u00a0Metadynamics 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, … Continue reading →<\/span><\/a><\/p>\n","protected":false},"author":1293,"featured_media":0,"parent":0,"menu_order":1,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-7","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/pages\/7","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/users\/1293"}],"replies":[{"embeddable":true,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/comments?post=7"}],"version-history":[{"count":80,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/pages\/7\/revisions"}],"predecessor-version":[{"id":924,"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/pages\/7\/revisions\/924"}],"wp:attachment":[{"href":"https:\/\/sites.nd.edu\/parkhillgroup\/wp-json\/wp\/v2\/media?parent=7"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}