Journal Article
Miao M-S.  2013.  Caesium in high oxidation states and as a p-block element. Nature chemistry. 5:846–852.
Alabduljalil M., Tang X., Yang T..  2013.  Cache-Conscious Performance Optimization for Similarity Search. SIGIR’2013 (Proc. of 36th ACM SIGIR conference on Research and Development in Information Retrieval). (in press)
Dreyer CE, Janotti A, Van de Walle CG.  2015.  Brittle fracture toughnesses of GaN and AlN from first-principles surface-energy calculations. Applied Physics Letters. 106:212103.
Peelaers H, Van de Walle CG.  2015.  Brillouin zone and band structure of $\beta$-Ga2O3. physica status solidi (b). 252:828–832.
Griffy B.  2017.  Borrowing Constraints, Search, and Life-Cycle Inequality.
Paradiso SP, Delaney KT, García-Cervera CJ, Ceniceros HD, Fredrickson GH.  2013.  Block Copolymer Self Assembly during Rapid Solvent Evaporation: Insights into Cylinder Growth and Stability. ACS Macro Letters. 3:16–20.
Souza MLima, DeMartino AW, Ford PC.  2017.  Biological Thiols and Carbon Disulfide: The Formation and Decay of Trithiocarbonates under Physiologically Relevant Conditions. ACS Omega. 2:6535–6543.
Das T, Iyer PP, DeCrescent RA, Schuller JA.  2015.  Beam engineering for selective and enhanced coupling to multipolar resonances. Physical Review B. 92:241110.
Bales B, Petzold L, Goodlet BR, Lenthe WC, Pollock TM.  2018.  Bayesian inference of elastic properties with resonant ultrasound spectroscopy. The Journal of the Acoustical Society of America. 143:71–83.
Krishnaswamy K, Bjaalie L, Himmetoglu B, Janotti A, Gordon L, Van de Walle CG.  2016.  BaSnO3 as a channel material in perovskite oxide heterostructures. Applied Physics Letters. 108(8):083501.
Yan Q, Rinke P, Winkelnkemper M, Qteish A, Bimberg D, Scheffler M, Van de Walle CG.  2011.  Band parameters and strain effects in ZnO and group-III nitrides. Semicond. Sci. Technol.. 26:14037.
Moses PGeorg, Van de Walle CG.  2010.  Band bowing and band alignment in InGaN alloys. Appl. Phys. Lett.. 96:21908.
Bjaalie L, Azcatl A, McDonnell S, Freeze CR, Stemmer S, Wallace RM, Van de Walle CG.  2016.  Band alignments between SmTiO3, GdTiO3, and SrTiO3. Journal of Vacuum Science & Technology A. 34:061102.
Adamski NL, Wickramaratne D, Van de Walle CG.  2020.  Band alignments and polarization properties of the Zn-IV-nitrides. Journal of Materials Chemistry C.
Dreyer CE, Lyons JL, Janotti A, Van de Walle CG.  2014.  Band alignments and polarization properties of BN polymorphs. Applied Physics Express. 7:031001.
Janotti A, Bjaalie L, Himmetoglu B, Van de Walle CG.  2014.  Band alignment at band-insulator/Mott-insulator interfaces. physica status solidi (RRL)-Rapid Research Letters.
Denault KA, Brgoch J, Kloß SD, Gaultois MW, Siewenie J, Page K, Seshadri R.  2015.  Average and Local Structure, Debye Temperature, and Structural Rigidity in Some Oxide Compounds Related to Phosphor Hosts. ACS applied materials & interfaces. 7:7264–7272.
Alexander GCB, Fabini DH, Seshadri R, Kanatzidis MG.  2018.  AuPb2I7: A Narrow Bandgap Au3+ Iodide Semiconductor. Inorganic chemistry.
Steiauf D, Kioupakis E, Van de Walle CG.  2014.  Auger Recombination in GaAs from First Principles. ACS Photonics. 1:643–646.
Lipshutz BHoward, Slack E, Seupel R, Aue D, Bringmann G.  2019.  Atroposelective Total Synthesis of the Fourfold ortho-Substituted Naphthyltetrahydroisoquinoline Biaryl O, N-Dimethylhamatine. Chemistry–A European Journal.
Trusty T, Xu S, Beyerlein IJ.  2019.  Atomistic simulations of tungsten nanotubes under uniform tensile loading. Journal of Applied Physics. 126:095105.
Jian W-R, Zhang M, Xu S, Beyerlein I.  2020.  Atomistic simulations of dynamics of an edge dislocation and its interaction with a void in copper: A comparative study. Modelling and Simulation in Materials Science and Engineering.
Jun X, Shuozhi X, Beyerlein I.  2019.  Atomistic simulations of dipole tilt wall stability in thin films. Thin Solid Films.
Xu S, Hwang E, Jian W-R, Su Y, Beyerlein IJ.  2020.  Atomistic calculations of the generalized stacking fault energies in two refractory multi-principal element alloys. Intermetallics. 124:106844.
Yurash B, Leifert D, Reddy GNManjunatha, Cao DXi, Biberger S, Brus VV, Seifrid M, Santiago PJ, Köhler A, Chmelka BF et al..  2019.  Atomic-Level Insight into the Post Synthesis Bandgap Engineering of a Lewis Basic Polymer Using the Lewis Acid Tris (pentafluorophenyl) borane. Chemistry of Materials.