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1

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

2

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.

3

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.

A

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.

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.

Griffin SM, Spaldin NA. 2012. Ab initio investigation of FeAs/GaAs heterostructures for potential spintronic and superconducting applications. Physical Review B. 85(15):155126.

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.

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.

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.

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.

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.

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.

Jiang H-C, Singh RRP, Balents L. 2013. Accuracy of topological entanglement entropy on finite cylinders. Physical Review Letters. 111:107205.

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.

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.

Arsiccio A, Ganguly P, La Cortiglia L, Shea J-E, Pisano R. 2020. ADD Force Field for Sugars and Polyols: Predicting the Additivity of Protein–Osmolyte Interaction. The Journal of Physical Chemistry B. 124:7779–7790.

Keh MP, Leal LG. 2016. Adhesion and detachment of a capsule in axisymmetric flow. Physical Review Fluids. 1(1):013201.

Van de Walle CG, Janotti A. 2011. Advances in electronic structure methods for defects and impurities in solids. Phys. Status Solidi B. 248:19.

Liu J, Laachi N, Delaney KT, Fredrickson GH. 2015. Advantages and limitations of density functional theory in block copolymer directed self-assembly.

Nusbaum C. 2020. Aggregate Hours and Local Projections with Long-Run Restrictions. Available at SSRN 3472052.

Kim B, Do TD, Hayden EY, Teplow DB, Bowers MT, Shea J-E. 2016. Aggregation of Chameleon Peptides: Implications of $\alpha$-Helicity in Fibril Formation. Journal of Physical Chemistry B. 120(26):5874-5883.

Soto P., Baumketner A., Shea J.E.. 2006. Aggregation of polyalanine in a hydrophobic environment. J Chem Phys.. 124(13):134904.

Limpijumnong S, Gordon L, Miao M, Janotti A, Van de Walle CG. 2010. Alternative sources of p-type conduction in acceptor-doped ZnO. Appl. Phys. Lett.. 97:72112.

Varley JB, Schleife A, Janotti A, Van de Walle CG. 2013. Ambipolar doping in SnO. Applied Physics Letters. 103:082118.

Do TD, LaPointe NE, Nelson R, Krotee P, Hayden EY, Ulrich B, Quan S, Feinstein SC, Teplow DB, Eisenberg D et al.. 2016. Amyloid $\beta$-Protein C-terminal Fragments: Formation of Cylindrins and $\beta$-barrels. Journal of the American Chemical Society. 138:549–557.

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Acknowledgements

Please acknowledge the CSC in publications and presentations if you are using our facilities computing resources in your research.

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.