Publications
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2019. Ab initio computation for solid-state 31 P NMR of inorganic phosphates: revisiting X-ray structures. Physical Chemistry Chemical Physics.
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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.
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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.
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2019. Atomistic simulations of dipole tilt wall stability in thin films. Thin Solid Films.
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2019. Atomistic simulations of tungsten nanotubes under uniform tensile loading. Journal of Applied Physics. 126:095105.
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2019. Atroposelective Total Synthesis of the Fourfold ortho-Substituted Naphthyltetrahydroisoquinoline Biaryl O, N-Dimethylhamatine. Chemistry–A European Journal.
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2018. Accordion Strain Accommodation Mechanism within the Epitaxially Constrained Electrode. ACS Energy Letters. 3:1848-1853.
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2018. Accurate and efficient band-offset calculations from density functional theory. Computational Materials Science. 151:174–180.
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2018. Analysis of Evolutionarily Independent Protein-RNA Complexes Yields a Criterion to Evaluate the Relevance of Prebiotic Scenarios. Current Biology. 28:526–537.
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2018. AuPb2I7: A Narrow Bandgap Au3+ Iodide Semiconductor. Inorganic chemistry.
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2017. Acceptor doping in the proton conductor SrZrO 3. Physical Chemistry Chemical Physics. 19:11485–11491.
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2017. Analysis of in vitro evolution reveals the underlying distribution of catalytic activity among random sequences. Nucleic acids research.
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2017. Architecture and coevolution of allosteric materials. Proceedings of the National Academy of Sciences. :201615536.
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2016. Adhesion and detachment of a capsule in axisymmetric flow. Physical Review Fluids. 1(1):013201.
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2016. Aggregation of Chameleon Peptides: Implications of $\alpha$-Helicity in Fibril Formation. Journal of Physical Chemistry B. 120(26):5874-5883.
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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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2015. Advantages and limitations of density functional theory in block copolymer directed self-assembly.
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2015. Anharmonicity and phase stability of antiperovskite Li 3 OCl. Physical Review B. 91:214306.
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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.
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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.
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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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2014. Absolute surface energies of polar and nonpolar planes of GaN. Phys. Rev. B. 89:081305.
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2014. Acid-Base Interaction and Its Role in Alkane Dissociative Chemisorption on Oxide Surfaces. J. Phys. Chem. C. 118:27336-27342.