Publications
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2020. Absolute chemical potentials for complex molecules in fluid phases: A centroid reference for predicting phase equilibria. The Journal of Chemical Physics. 153:214504.
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2020. ADD Force Field for Sugars and Polyols: Predicting the Additivity of Protein–Osmolyte Interaction. The Journal of Physical Chemistry B. 124:7779–7790.
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2020. Aggregate Hours and Local Projections with Long-Run Restrictions. Available at SSRN 3472052.
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2020. Are multi-quasiparticle interactions important in molecular ionization? arXiv preprint arXiv:2009.02401.
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2020. Atomic-level calculations and experimental study of dislocations in InSb. Journal of Applied Physics. 127:135104.
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2020. Atomistic calculations of the generalized stacking fault energies in two refractory multi-principal element alloys. Intermetallics. 124:106844.
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2020. Atomistic simulations of dynamics of an edge dislocation and its interaction with a void in copper: A comparative study. Modelling and Simulation in Materials Science and Engineering.
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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 study of enhanced thermal conductivity in ordered AlGaO3 alloys. Applied Physics Letters. 115:242103.
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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.