Dane Morgan

Clare P. Grey2
Kenneth R Poeppelmeier1
2Clare P. Grey
1Kenneth R Poeppelmeier
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The structure, function, stability, and many other properties of a protein in a fixed environment are fully specified by its sequence, but in a manner that is difficult to discern. We present a general approach for rapidly mapping sequences directly to their energies on a pre-specified rigid backbone, an important sub-problem in computational protein design(More)
  • Citation Kang, Dane Kisuk, Gerbrand Ceder Morgan, First, Kisuk Kang, Dane Morgan +1 other
  • 2009
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. First principles computations have been used to study Li mobility in the(More)
Electronic structure calculations were performed to study the role of misfit dislocations on the structure and chemistry of a metal/oxide interface. We found that a chemical imbalance exists at the misfit dislocation which leads to dramatic changes in the point defect content at the interface - stabilizing the structure requires removing as much as 50% of(More)
  • Mercouri G Kanatzidis, Kenneth R Poeppelmeier, William E Buhro, Clare P Grey, Arnold M Guloy, Richard B Kaner +68 others
  • 2008
Executive summary Foreword: Public awareness of solid-state chemistry, or more broadly solid-state science and technology rapidly grew along with the transistor revolution and the development of the integrated circuit. We are now at the halfway point in the solid state century [Scientific American The Solid-State Century 1997;8(1) [special issue]], a period(More)
To date, the preparation of free-standing 2D nanomaterials has been largely limited to the exfoliation of van der Waals solids. The lack of a robust mechanism for the bottom-up synthesis of 2D nanomaterials from non-layered materials has become an obstacle to further explore the physical properties and advanced applications of 2D nanomaterials. Here we(More)
We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been determined using multi-frequency diffusion models. We apply a correction method for solute diffusion in alloys using(More)
  • Jongsik Kim, Andrew J. Ilott, Derek S. Middlemiss, Natasha A. Chernova, Nathan Pinney, Dane Morgan +1 other
  • 2015
Although substitution of aluminum into iron oxides and oxyhydroxides has been extensively studied, it is difficult to obtain accurate incorporation levels. Assessing the distribution of dopants within these materials has proven especially challenging because bulk analytical techniques cannot typically determine whether dopants are substituted directly into(More)
A structural characterization of the hydrated form of the brownmillerite-type phase Ba 2 In 2 O 5 , Ba 2 In 2 O 4 (OH) 2 , is reported using experimental multinuclear NMR spectroscopy and density functional theory (DFT) energy and GIPAW NMR calculations. When the oxygen ions from H 2 O fill the inherent O vacancies of the brownmillerite structure, one of(More)
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