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1
Dissertation/ Thesis
Dynamics of surfaces and interfaces: From first-principles modeling to machine-learning molecular dynamics

Authors: Lim, Jin Soo

Contributors: Friend, Cynthia M., Kozinsky, Boris, Kaxiras, Efthimios

Subject Terms: Computational chemistry, Density functional theory, Heterogeneous catalysis, Machine learning, Molecular dynamics, Surface science, Computational physics, Materials Science

File Description: application/pdf; application/octet-stream

Relation: Lim, Jin Soo. 2022. Dynamics of surfaces and interfaces: From first-principles modeling to machine-learning molecular dynamics. Doctoral dissertation, Harvard University Graduate School of Arts and Sciences.; https://nrs.harvard.edu/URN-3:HUL.INSTREPOS:37372020; orcid:0000-0001-8406-7568

Availability: https://nrs.harvard.edu/URN-3:HUL.INSTREPOS:37372020


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2
Dissertation/ Thesis
Active Learning of Bayesian Force Fields

Authors: Vandermause , Jonathan

Contributors: Kozinsky, Boris, Kaxiras, Efthimios, Manoharan, Vinothan, Vlassak, Joost

Subject Terms: Density Functional Theory, Machine Learning, Molecular Dynamics, Computational physics, Materials Science

File Description: application/pdf

Relation: Vandermause , Jonathan. 2021. Active Learning of Bayesian Force Fields. Doctoral dissertation, Harvard University Graduate School of Arts and Sciences.; https://nrs.harvard.edu/URN-3:HUL.INSTREPOS:37371186; orcid:0000-0001-5559-3147

Availability: https://nrs.harvard.edu/URN-3:HUL.INSTREPOS:37371186


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3
Academic Journal
Dumbbell Defects in FeSe Films: A Scanning Tunneling Microscopy and First-Principles Investigation

Authors: Huang, Dennis, Webb, Tatiana A., Song, Can-Li, Chang, Cui-Zu, Moodera, Jagadeesh S., Kaxiras, Efthimios, Hoffman, Jennifer Eve

Subject Terms: scanning tunneling microscopy, density functional theory, molecular beam epitaxy, iron-based superconductors, thin films, defects

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Relation: https://arxiv.org/abs/1606.07057; Nano Letters; Quick submit: 2017-02-14T12:38:03-0500; Huang, Dennis, Tatiana A. Webb, Can-Li Song, Cui-Zu Chang, Jagadeesh S. Moodera, Efthimios Kaxiras, and Jennifer E. Hoffman. 2016. “Dumbbell Defects in FeSe Films: A Scanning Tunneling Microscopy and First-Principles Investigation.” Nano Letters 16 (7) (July 13): 4224–4229. doi:10.1021/acs.nanolett.6b01163.; http://nrs.harvard.edu/urn-3:HUL.InstRepos:33372375

Availability: https://doi.org/10.1021/acs.nanolett.6b01163
http://nrs.harvard.edu/urn-3:HUL.InstRepos:33372375

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7
Academic Journal
Path Integral Monte Carlo with Importance Sampling for Excitons Interacting with an Arbitrary Phonon Bath

Authors: Shim, Sangwoo, Aspuru-Guzik, Alan

Subject Terms: coherence, density functional theory, importance sampling, phonon-exciton interactions, proteins

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Relation: http://arxiv.org/abs/1203.6674; The Journal of Chemical Physics; Shim, Sangwoo, and Alán Aspuru-Guzik. 2012. Path integral Monte Carlo with importance sampling for excitons interacting with an arbitrary phonon bath. The Journal of Chemical Physics 137(22): 22A538.; http://nrs.harvard.edu/urn-3:HUL.InstRepos:10288716

Availability: https://doi.org/10.1063/1.4751487
http://nrs.harvard.edu/urn-3:HUL.InstRepos:10288716

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8
Academic Journal
Electronic Structure Calculations in Arbitrary Electrostatic Environment

Authors: Watson, Mark A., Rappoport, Dmitrij, Lee, Elizabeth M. Y., Olivares-Amaya, Roberto, Aspuru-Guzik, Alan

Subject Terms: density functional theory, molecular electronic states

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Relation: Journal of Chemical Physics; Watson, Mark A., Dmitrij Rappoport, Elizabeth M. Y. Lee, Roberto Olivares-Amaya, and Alán Aspuru-Guzik. 2012. Electronic Structure Calculations in Arbitrary Electrostatic Environment. Journal of Chemical Physics 136(2): 024101.; http://nrs.harvard.edu/urn-3:HUL.InstRepos:8366165

Availability: https://doi.org/10.1063/1.3670417
http://nrs.harvard.edu/urn-3:HUL.InstRepos:8366165

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9
Academic Journal
Exciton Coherence Lifetimes from Electronic Structure

Authors: Parkhill, John Anthony, Tempel, David Gabriel, Aspuru-Guzik, Alan

Subject Terms: ab initio calculations, density functional theory, electronic structure, excitons, fluorescence, organic compounds

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Relation: Journal of Chemical Physics; Parkhill, John A., David G. Tempel, and Alan Aspuru-Guzik. 2012. Exciton coherence lifetimes from electronic structure. Journal of Chemical Physics 136(10): 104510.; http://nrs.harvard.edu/urn-3:HUL.InstRepos:8514994

Availability: https://doi.org/10.1063/1.3689858
http://nrs.harvard.edu/urn-3:HUL.InstRepos:8514994

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13
Academic Journal
Insights from Theory on the Relationship between Surface Reactivity and Gold Atom Release

Authors: Baker, Thomas A., Kaxiras, Efthimios, Friend, Cynthia M.

Subject Terms: Density functional theory, Gold, Surfaces, Oxygen, Chlorine, CO oxidation, Atom release, Reactivity

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Relation: Topics in Catalysis; Baker, Thomas A., Efthimios Kaxiras, and Cynthia M. Friend. 2010. “Insights from Theory on the Relationship Between Surface Reactivity and Gold Atom Release.” Topics in Catalysis 53 (5-6) (April 2): 365–377. doi:10.1007/s11244-010-9446-3.; http://nrs.harvard.edu/urn-3:HUL.InstRepos:33371481

Availability: https://doi.org/10.1007/s11244-010-9446-3
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14
Dissertation/ Thesis
Methods for Converging Solutions of Differential Equations: Applying Imaginary Time Propagation to Density Functional Theory and Unsupervised Neural Networks to Dynamical Systems

Authors: Flamant, Cedric Wen

Contributors: Kaxiras, Efthimios, Heller, Eric J., Kim, Philip

Subject Terms: DFT, neural network, unsupervised, it-TDDFT, TDDFT, imaginary time propagation, density functional theory, Kohn-Sham, Lagaris, solution bundle, differential equation, Bayesian, convergence

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Relation: Flamant, Cedric Wen. 2020. Methods for Converging Solutions of Differential Equations: Applying Imaginary Time Propagation to Density Functional Theory and Unsupervised Neural Networks to Dynamical Systems. Doctoral dissertation, Harvard University, Graduate School of Arts & Sciences.; https://nrs.harvard.edu/URN-3:HUL.INSTREPOS:37366006; orcid:0000-0002-7873-9556

Availability: https://nrs.harvard.edu/URN-3:HUL.INSTREPOS:37366006


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15
Dissertation/ Thesis
Understanding Catalysts With Density Functional Theory and Machine Learning

Authors: Hoyt, Robert

Contributors: Kaxiras, Efthimios, Friend, Cynthia, Kim, Philip

Subject Terms: density functional theory, electronic structure, catalysis, computational chemistry, computational physics, chemical physics, machine learning, data science, materials informatics, cheminformatics, transition state theory

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Relation: Hoyt, Robert. 2018. Understanding Catalysts With Density Functional Theory and Machine Learning. Doctoral dissertation, Harvard University, Graduate School of Arts & Sciences.; http://nrs.harvard.edu/urn-3:HUL.InstRepos:41129179

Availability: http://nrs.harvard.edu/urn-3:HUL.InstRepos:41129179


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