Publications
Sequence periodicity and secondary structure propensity in model proteins. Protein Science. 19:141.
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2010. Effect of beta-sheet propensity on peptide aggregation.. J. Chem. Phys.. 130:145103.
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2009. Computational Methods in Nanostructure Design: Replica Exchange Simulations of Self-Assembling Peptides. G.Bellesia, S. Lampoudi, S. & J.-E. Shea. 474:9.
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2008. Structure and stability of amyloid fibrils formed from synthetic beta-peptides. Frontiers in Bioscience. 13(9):6957-6965.
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2008. Excited state intramolecular proton transfer in hydroxyanthraquinones: Toward predicting fading of organic red colorants in art. Science Advances. 5:eaaw5227.
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2019. Excited-State Dynamics of Isocytosine: A Hybrid Case of Canonical Nucleobase Photodynamics. The Journal of Physical Chemistry Letters. 8:5184–5189.
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2017. The Equation of State for QCD with 2+1 Flavors of Quarks, The MILC Collaboration. Proceedings of Science. (Lattice 2005):156.
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2005. Atomic Scale Resolution for Stochastic Simulations of Electrodeposition at the Micrometer Scale. Journal of ECS. (in press)
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2013. Numerical Scaling Studies of Kinetically-Limited Electrochemical Nucleation and Growth with Accelerated Stochastic Simulations. Journal of The Electrochemical Society. 161:E3001–E3008.
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2014. .
2018. Inferring single-cell gene expression mechanisms using stochastic simulation.. Bioinformatics. 31(9):1428-1435.
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2015. Metal versus insulator behavior in ultrathin SrTiO 3-based heterostructures. Physical Review B. 94(3):035115(6).
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2016. Small hole polarons in rare-earth titanates. Applied Physics Letters. 106:232103.
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2015. Point defects, impurities, and small hole polarons in GdTiO 3. Physical Review B. 93:115316.
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2016. Band alignments between SmTiO3, GdTiO3, and SrTiO3. Journal of Vacuum Science & Technology A. 34:061102.
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2016. Oxide interfaces for novel electronic applications. New Journal of Physics. 16:025005.
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2014. Determination of the Mott-Hubbard gap in GdTiO 3. Physical Review B. 92:085111.
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2015. Turning SrTiO 3 into a Mott insulator. Physical Review B. 90:195117.
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2014. 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. A novel projection approximation algorithm for the fast and accurate computation of molecular collision cross sections. Int. J. Mass Spectrom. -:inpress.
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2011. Ion Mobility Spectrometry Reveals the Mechanism of Amyloid Formation of A beta (25–35) and Its Modulation by Inhibitors at the Molecular Level: Epigallocatechin Gallate and Scyllo-inositol. Journal of the American Chemical Society. 135:16926–16937.
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2013. Dimerization of Chirally Mutated Enkephalin Neurotransmitters: Implications for Peptide and Protein Aggregation Mechanisms. The Journal of Physical Chemistry B. 117:1770.
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2013. A Simple Computational Proxy for Screening Magnetocaloric Compounds. Chemistry of Materials. 29:1613–1622.
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2017. How nature covers its bases. Physical Chemistry Chemical Physics. 20:9701–9716.
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2018. Defects and their removal in block copolymer thin film simulations. Journal of polymer science. Part B, Polymer physics. -44:2495.
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2006.