Publications

Journal Article
Karmis A.A.  2012.  Investigations of phase instabilities and many-body physics in charge-stabilized colloidal dispersions. ProQuest Dissertations and Theses. 199
Joswiak MN, Doherty MF, Peters B.  2018.  Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces. Proceedings of the National Academy of Sciences. :201713452.
Bleiholder C, Do TD, Wu C, Economou NJ, Bernstein SS, Buratto SK, Shea J-E, Bowers MT.  2013.  Ion Mobility Spectrometry Reveals the Mechanism of Amyloid Formation of A beta (25–35) and Its Modulation by Inhibitors at the Molecular Level: Epigallocatechin Gallate and Scyllo-inositol. Journal of the American Chemical Society. 135:16926–16937.
Parto K, Banerjee K, Moody G.  2020.  Irradiation of Nanostrained Monolayer WSe $ _2 $ for Site-Controlled Single-Photon Emission up to 150 K. arXiv preprint arXiv:2009.07315.
Bousquet E, Spaldin N.  2010.  J dependence in the LSDA+U treatment of noncollinear magnets. Phys. Rev. B. 82:220402.
Liu P., Custodio S., Archuleta R.J.  2006.  Kinematic Inversion of the 2004 Mw 6.0 Parkfield Earthquake. Bulletin of the Seismological Society of America. 96:Jan-37.
Peter EK, Pivkin IV, Shea J-E.  2015.  A kMC-MD method with generalized move-sets for the simulation of folding of $\alpha$-helical and $\beta$-stranded peptides. The Journal of chemical physics. 142:144903.
Peelaers H, Van de Walle CG.  2017.  Lack of quantum confinement in Ga 2 O 3 nanolayers. Physical Review B. 96:081409.
Hejazi K, Liu C, Balents L.  2019.  Landau levels in twisted bilayer graphene and semiclassical orbits. arXiv preprint arXiv:1903.11563.
Artyukhin S, Delaney KT, Spaldin NA, Mostovoy M.  2013.  Landau theory of topological defects in multiferroic hexagonal manganites. Nature Materials.
M Ramirez D, Pairett AN, M Pankey S, Serb JM, Speiser DI, Swafford AJ, Oakley TH.  2016.  The last common ancestor of bilaterian animals possessed at least 7 opsins. Genome Biology and Evolution . 8(12):052902.
Charest N, Tro M, Bowers MT, Shea J-E.  2020.  Latent Models of Molecular Dynamics Data: Automatic Order Parameter Generation for Peptide Fibrillization. The Journal of Physical Chemistry B. 124:8012–8022.
Janotti A, Van de Walle CG.  2011.  LDA and hybrid functional calculations for defects in ZnO, SnO2, and TiO2. Physica Status Solidi (b). 248:799.
Shen K, Sherck N, Nguyen M, Yoo B, Köhler S, Speros J, Delaney KT, Fredrickson GH, M Shell S.  2020.  Learning composition-transferable coarse-grained models: Designing external potential ensembles to maximize thermodynamic information. The Journal of Chemical Physics. 153:154116.
Liu EE, Gang C, Zeller M, Fabini DH, Oertel CM.  2017.  Ligand-Induced Variations in Symmetry and Structural Dimensionality of Lead Oxide Carboxylates. Crystal Growth & Design. 17:1574–1582.
Hoang K, Van de Walle CG.  2013.  LiH as a Li+ and H- ion provider. Solid State Ionics. 253:53–56.
Wang M, Ford MJ, Zhou C, Seifrid M, Nguyen T-Q, Bazan GC.  2017.  Linear Conjugated Polymer Backbones Improve Alignment in Nanogroove-Assisted Organic Field-Effect Transistors. Journal of the American Chemical Society. 139:17624–17631.
Vigil DL, García-Cervera CJ, Delaney KT, Fredrickson GH.  2019.  Linear Scaling Self-Consistent Field Theory with Spectral Contour Accuracy. ACS Macro Letters. 8:1402–1406.
Wang X, Vallurupalli P, Vu A, Lee K, Sun S, Bai W-J, Wu C, Zhou H, Shea J-E, Kay LE et al..  2014.  The linker between the dimerization and catalytic domains of the CheA histidine kinase propagates changes in structure and dynamics that are important for enzymatic activity. Biochemistry. 53:855–861.
Natarajan ARaju, Van der Ven A.  2020.  Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys. arXiv preprint arXiv:2001.06912.
Su GM, Pho TV, Eisenmenger ND, Wang C, Wudl F, Kramer EJ, Chabinyc ML.  2014.  Linking morphology and performance of organic solar cells based on decacyclene triimide acceptors. Journal of Materials Chemistry A. 2:1781–1789.
George NC, Pell AJ, Dantelle G, Page K, Llobet A, Balasubramanian M, Pintacuda G, Chmelka BF, Seshadri R.  2013.  Local Environments of Dilute Activator Ions in the Solid-State Lighting Phosphor Y3–x Ce x Al5O12. Chemistry of Materials. 25:3979–3995.
Xu S, Su Y, Jian W-R, Beyerlein IJ.  2020.  Local slip resistances in equal-molar MoNbTi multi-principal element alloy. Acta Materialia.
Brgoch J, Gaultois MW, Balasubramanian M, Page K, Hong B-C, Seshadri R.  2014.  Local structure and structural rigidity of the green phosphor $\beta$-SiAlON: Eu2+. Applied Physics Letters. 105:181904.
Natarajan ARaju, Van der Ven A.  2019.  Machine-learning the configurational energy of multicomponent crystalline solids. npj Computational Materials. 4:56.

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