Publications

Journal Article
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.
Wang M, Mu S, Van de Walle CG.  2021.  Adsorption and Diffusion of Aluminum on β-Ga2O3 (010) Surfaces. ACS Applied Materials & Interfaces. 13:10650–10655.
Van de Walle CG, Janotti A.  2011.  Advances in electronic structure methods for defects and impurities in solids. Phys. Status Solidi B. 248:19.
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.
Murray M.M, Griffin-Krone M., Bernstein S.L, Baumketner A., Condron M.M, Lazo N.D, Teplow D.B, Wyttenbach T., Shea J.-E., Bowers J.MT.  2009.  Amyloid-beta-Protein: Experiment and Theory on the 21-30 Fragment. Phys. Chem. B. 113:6041.
Blanco C, Bayas M, Yan F, Chen IA.  2018.  Analysis of Evolutionarily Independent Protein-RNA Complexes Yields a Criterion to Evaluate the Relevance of Prebiotic Scenarios. Current Biology. 28:526–537.
Pressman A, Moretti JE, Campbell GW, Müller UF, Chen IA.  2017.  Analysis of in vitro evolution reveals the underlying distribution of catalytic activity among random sequences. Nucleic acids research.
Wong AG, Wu C, Hannaberry E, Watson MD, Shea J-E, Raleigh DP.  2016.  Analysis of the Amyloidogenic Potential of Pufferfish (Takifugu rubripes) Islet Amyloid Polypeptide Highlights the Limitations of Thioflavin-T Assays and the Difficulties in Defining Amyloidogenicity. Biochemistry. 55:510–518.
Chen M-H, Emly A, Van der Ven A.  2015.  Anharmonicity and phase stability of antiperovskite Li 3 OCl. Physical Review B. 91:214306.
Miao M-S, Wang X-li, Brgoch J, Spera F, Jackson MG, Kresse G, Lin H-qing.  2015.  Anionic Chemistry of Noble Gases: Formation of Mg–NG (NG= Xe, Kr, Ar) Compounds under Pressure. Journal of the American Chemical Society. 137:14122–14128.
Kaufman JL, Van der Ven A.  2021.  Antiphase boundary migration as a diffusion mechanism in a P3 sodium layered oxide. Physical Review Materials. 5:055401.
Feng B, Wang Y, Geng T, Li A, Ding Y.  2021.  APNN-TC: Accelerating Arbitrary Precision Neural Networks on Ampere GPU Tensor Cores. arXiv preprint arXiv:2106.12169.
Aue DBetowski D.  2017.  The Application of Computational Chemistry to Problems in Mass Spectrometry.
Jacob B, Drawert B, Yi T-M, Petzold L.  2021.  An arbitrary Lagrangian Eulerian smoothed particle hydrodynamics (ALE-SPH) method with a boundary volume fraction formulation for fluid-structure interaction. Engineering Analysis with Boundary Elements. 128:274–289.
Yan L, Ravasio R, Brito C, Wyart M.  2017.  Architecture and coevolution of allosteric materials. Proceedings of the National Academy of Sciences. :201615536.
Mejuto-Zaera C, Weng G, Romanova M, Cotton SJ, K Whaley B, Tubman NM, Vlcek V.  2020.  Are multi-quasiparticle interactions important in molecular ionization? arXiv preprint arXiv:2009.02401.
Albrecht C, Kumar A, Xu S, Hunter A, Beyerlein IJ.  2021.  Asymmetric equilibrium core structures of pyramidal-II< c+ a> dislocations in ten hexagonal-close-packed metals. Physical Review Materials. 5:043602.

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