Publications

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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.
Khanna V, Doherty MF, Peters B.  2020.  Absolute chemical potentials for complex molecules in fluid phases: A centroid reference for predicting phase equilibria. The Journal of Chemical Physics. 153:214504.
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.
Mu S, Peelaers H, Van de Walle CG.  2019.  Ab initio study of enhanced thermal conductivity in ordered AlGaO3 alloys. Applied Physics Letters. 115:242103.
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.
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Lu B, Li Y, Wang Y, Aue DH, Luo Y, Zhang L.  2013.  [3, 3]-Sigmatropic Rearrangement versus Carbene Formation in Gold-Catalyzed Transformations of Alkynyl Aryl Sulfoxides: Mechanistic Studies and Expanded Reaction Scope. Journal of the American Chemical Society. 135:8512–8524.
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Custodio S., Liu P., Archuleta R.J.  2005.  2004 Mw 6.0 Parkfield, California, earthquake: Inversion of Near-Source Ground Motion Using Different Datasets. Geophysical Research Letters. 32:L23312.
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de Almeida NEC, Do TD, LaPointe NE, Tro M, Feinstein SC, Shea J-E, Bowers MT.  2017.  1,2,3,4,6-penta-O-galloyl-β-d-glucopyranose binds to the N-terminal metal binding region to inhibit amyloid β-protein oligomer and fibril formation. International Journal of Mass Spectrometry. 420

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Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 1720256) at UC Santa Barbara.

 

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