Publications

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Su GM, Patel SN, Pemmaraju CD, Prendergast D, Chabinyc ML.  2017.  First-Principles Predictions of Near-Edge X-ray Absorption Fine Structure Spectra of Semiconducting Polymers. The Journal of Physical Chemistry C. 121:9142–9152.
Wilson-Short G.B., Janottia A., Pelesa A., Van de Walle CG.  2009.  First-principles investigations of F and Cl impurities in NaAlH4. Journal of Alloys and Compounds. 484:247.
Natarajan ARaju, Van der Ven A.  2017.  First-principles investigation of phase stability in the Mg-Sc binary alloy. Physical Review B. 95:214107.
Lyons JL, Varley JB, Steiauf D, Janotti A, Van de Walle CG.  2017.  First-principles characterization of native-defect-related optical transitions in ZnO. Journal of Applied Physics. 122:035704.
Wang W, Peelaers H, Shen J-X, Janotti A, Van de Walle CG.  2018.  First-principles characterization of defects in WO 3. Oxide-based Materials and Devices IX.
Lyons JL, Varley JB, Janotti A, Van de Walle CG.  2018.  First-principles calculations of optical transitions at native defects and impurities in ZnO. Oxide-based Materials and Devices IX.
Kioupakis E, Steiauf D, Rinke P, Delaney KT, Van de Walle CG.  2014.  First-principles calculations of indirect Auger recombination in nitride semiconductors. arXiv preprint arXiv:1412.7555.
Krishnaswamy K, Himmetoglu B, Kang Y, Janotti A, Van de Walle CG.  2017.  First-principles analysis of electron transport in BaSnO 3. Physical Review B. 95:205202.
Kupfer T, Bauer EB, Marsh TR, van Roestel J, Bellm EC, Burdge KB, Coughlin MW, Fuller J, Hermes JJ, Bildsten L et al..  2020.  The First Ultracompact Roche Lobe–Filling Hot Subdwarf Binary. The Astrophysical Journal. 891:45.
Parker E, Balents L.  2018.  Finite-temperature behavior of a classical spin-orbit-coupled model for ${\mathrm{YbMgGaO}}_{4}$ with and without bond disorder. Phys. Rev. B. 97:184413.
Grzetic DJ, Delaney KT, Fredrickson GH.  2019.  Field-Theoretic Study of Salt-Induced Order and Disorder in a Polarizable Diblock Copolymer. ACS Macro Letters.
Riggleman R.A, Fredrickson G.H.  2010.  Field-theoretic simulations in the Gibbs ensemble. J. Chem. Phys.. 132:24104.
Wu X-C, Keselman A, Jian C-M, Pawlak KAnn, Xu C.  2019.  Ferromagnetism and Spin-Valley liquid states in Moir$\backslash$'${$e$}$ Correlated Insulators. arXiv preprint arXiv:1905.00033.
Carbogno C, Levi CG, Van de Walle CG, Scheffler M.  2014.  Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Physical Review B. 90:144109.
Kirchhofer ND, Rengert ZD, Dahlquist FW, Nguyen T-Q, Bazan GC.  2017.  A Ferrocene-Based Conjugated Oligoelectrolyte Catalyzes Bacterial Electrode Respiration. Chem. 2:240–257.
Ning S-Q, Jiang H-C, Liu Z-X.  2014.  Fermionic Symmetry Protected Topological Phase Induced by Interactions. arXiv preprint arXiv:1412.0092.
Teicher SML, Lamontagne LK, Schoop LM, Seshadri R.  2019.  Fermi-level Dirac crossings in 4 d and 5 d cubic metal oxides: NaPd 3 O 4 and NaPt 3 O 4. Physical Review B. 99:195148.
Li W, Delaney KT, Fredrickson GH.  2016.  Fddd network phase in ABA triblock copolymer melts. Journal of Polymer Science Part B: Polymer Physics. 54:1112–1117.
Do TD, LaPointe NE, Sangwan S, Teplow DB, Feinstein SC, Sawaya MR, Eisenberg D, Bowers MThomas.  2014.  Factors that Drive Peptide Assembly from Native to Amyloid Structures: Experimental and Theoretical Analysis of [Leu-5]-Enkephalin Mutants. The Journal of Physical Chemistry B.
Chang D, Chen M-H, Van der Ven A.  2015.  Factors Contributing to Path Hysteresis of Displacement and Conversion Reactions in Li Ion Batteries. Chemistry of Materials. 27:7593–7600.
Klinger D, Wang CX, Connal LA, Audus DJ, Jang SGyu, Kraemer S, Killops KL, Fredrickson GH, Kramer EJ, Hawker CJ.  2014.  A Facile Synthesis of Dynamic, Shape-Changing Polymer Particles. Angewandte Chemie.

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