Publications

Journal Article
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.
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.
Zhang JY, Jackson CA, Raghavan S, Hwang J, Stemmer S.  2013.  Magnetism and local structure in low-dimensional Mott insulating GdTiO 3. Physical Review B. 88:121104.
Ishizuka H, Balents L.  2014.  Magnetism in S= 1/2 double perovskites with strong spin-orbit interactions. Physical Review B. 90:184422.
Radin MD, Vinckeviciute J, Seshadri R, Van der Ven A.  2019.  Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials. Nature Energy. 4:639–646.
Radin MD, Vinckeviciute J, Seshadri R, Van der Ven A.  2019.  Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials. Nature Energy. :1.
Knappschneider A, Litterscheid C, Brgoch J, George NC, Henke S, Cheetham AK, Hu JG, Seshadri R, Albert B.  2015.  Manganese Tetraboride, MnB4: High-Temperature Crystal Structure, p–n Transition, 55Mn NMR Spectroscopy, Solid Solutions, and Mechanical Properties. Chemistry-A European Journal. 21:8177–8181.
Hyatt K, Garrison JR, Potter AC, Bauer B.  2017.  Many-body localization in the presence of a small bath. Physical Review B. 95:035132.
Takacs CJ, Collins SD, Love JA, Mikhailovsky AA, Wynands D, Bazan GC, Nguyen T-Q, Heeger AJ.  2014.  Mapping Orientational Order in a Bulk Heterojunction Solar Cell with Polarization-Dependent Photoconductive Atomic Force Microscopy. ACS nano. 8:8141–8151.
Kitchaev DA, Schueller EC, Van der Ven A.  2020.  Mapping skyrmion stability in uniaxial lacunar spinel magnets from first principles. Physical Review B. 101:054409.
Tree DR, Iwama T, Delaney KT, Lee J, Fredrickson GH.  2018.  Marangoni Flows during Nonsolvent Induced Phase Separation. ACS Macro Letters. 7:582–586.
Tree DR, Santos LFDos, Wilson CB, Scott TR, Garcia JU, Fredrickson GH.  2019.  Mass-transfer driven spinodal decomposition in a ternary polymer solution. Soft Matter.
Rajan VP, Zok FW.  2014.  Matrix cracking of fiber-reinforced ceramic composites in shear. Journal of the Mechanics and Physics of Solids.
Swolfs Y, McMeeking RM, Verpoest I, Gorbatikh L.  2015.  Matrix cracks around fibre breaks and their effect on stress redistribution and failure development in unidirectional composites. Composites Science and Technology. 108:16–22.
Li Y, Chen X, Fisher MPA.  2019.  Measurement-driven entanglement transition in hybrid quantum circuits. Physical Review B. 100:134306.

Pages