Publications

A B C D E F G H I J K L M N O P Q R S T U V W X Y Z 
A
Liu J, Laachi N, Delaney KT, Fredrickson GH.  2015.  Advantages and limitations of density functional theory in block copolymer directed self-assembly.
Van de Walle CG, Janotti A.  2011.  Advances in electronic structure methods for defects and impurities in solids. Phys. Status Solidi B. 248:19.
Keh MP, Leal LG.  2016.  Adhesion and detachment of a capsule in axisymmetric flow. Physical Review Fluids. 1(1):013201.
Chrétien S, Metiu H.  2014.  Acid-Base Interaction and Its Role in Alkane Dissociative Chemisorption on Oxide Surfaces. J. Phys. Chem. C. 118:27336-27342.
Weston L, Tailor H, Krishnaswamy K, Bjaalie L, Van de Walle CG.  2018.  Accurate and efficient band-offset calculations from density functional theory. Computational Materials Science. 151:174–180.
Jiang H-C, Singh RRP, Balents L.  2013.  Accuracy of topological entanglement entropy on finite cylinders. Physical Review Letters. 111:107205.
Kim SJoo, Chang D, Zhang K, Graham G, Van der Ven A, Pan X.  2018.  Accordion Strain Accommodation Mechanism within the Epitaxially Constrained Electrode. ACS Energy Letters. 3:1848-1853.
Weston L, Janotti A, Cui XY, Stampfl C, Van de Walle CG.  2017.  Acceptor doping in the proton conductor SrZrO 3. Physical Chemistry Chemical Physics. 19:11485–11491.
Dreyer C.E, Janotti A., Van de Walle C.G.  2014.  Absolute surface energies of polar and nonpolar planes of GaN. Phys. Rev. B. 89:081305.
Su Y, Xu S, Beyerlein I.  2019.  Ab initio-informed phase-field modeling of dislocation core structures in equal-molar CoNiRu multi-principal element alloys. Modelling and Simulation in Materials Science and Engineering.
Griffin SM, Spaldin NA.  2012.  Ab initio investigation of FeAs/GaAs heterostructures for potential spintronic and superconducting applications. Physical Review B. 85(15):155126.
Pilar K, Deng Z, Preefer MB, Cooley JA, Clément R, Seshadri R, Cheetham AK.  2019.  Ab initio computation for solid-state 31 P NMR of inorganic phosphates: revisiting X-ray structures. Physical Chemistry Chemical Physics.
Brgoch J, Lehner AJ, Chabinyc M, Seshadri R.  2014.  Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI3 and CsPbI3: Implications for Main-Group Halide Perovskite Photovoltaics. The Journal of Physical Chemistry C. 118:27721–27727.

Pages