Zobrazeno 1 - 10
of 188
pro vyhledávání: '"Holder, Aaron"'
Autor:
Millican, Samantha L., Clary, Jacob M., Bartel, Christopher J., Singstock, Nicholas R., Holder, Aaron M., Musgrave, Charles B.
Alloying is a powerful tool for tuning materials that facilitates the targeted design of desirable properties for a variety of applications. In this work, we provide a comprehensive investigation of the synthetic accessibility and electronic properti
Externí odkaz:
http://arxiv.org/abs/2011.06628
Autor:
Bartel, Christopher J., Weimer, Alan W., Lany, Stephan, Musgrave, Charles B., Holder, Aaron M.
Publikováno v:
npj Computational Materials 5, 4 (2019)
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determined enthalpies of formation from elemental phases, {\Delta}Hf. However,
Externí odkaz:
http://arxiv.org/abs/1810.08248
Autor:
Bauers, Sage R., Holder, Aaron, Sun, Wenhao, Melamed, Celeste L., Woods-Robinson, Rachel, Mangum, John, Perkins, John, Tumas, William, Gorman, Brian, Tamboli, Adele, Ceder, Gerbrand, Lany, Stephan, Zakutayev, Andriy
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic and refractory properties. Breaking this dichotomy, here we report on
Externí odkaz:
http://arxiv.org/abs/1810.05668
Autor:
Sun, Wenhao, Bartel, Christopher, Arca, Elisabetta, Bauers, Sage, Matthews, Bethany, Orvañanos, Bernardo, Chen, Bor-Rong, Toney, Michael F., Schelhas, Laura T., Tumas, William, Tate, Janet, Zakutayev, Andriy, Lany, Stephan, Holder, Aaron, Ceder, Gerbrand
Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space, where stri
Externí odkaz:
http://arxiv.org/abs/1809.09202
Autor:
Bartel, Christopher J., Millican, Samantha L., Deml, Ann M., Rumptz, John R., Tumas, William, Weimer, Alan W., Lany, Stephan, Stevanović, Vladan, Musgrave, Charles B., Holder, Aaron M.
Publikováno v:
Nature Communications 9, 4168 (2018)
The Gibbs energy, G, determines the equilibrium conditions of chemical reactions and materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for only a small fraction of known inorganic compounds, impeding a comprehens
Externí odkaz:
http://arxiv.org/abs/1805.08155
Autor:
Stevanovic, Vladan, Trottier, Ryan, Therrien, Felix, Musgrave, Charles, Holder, Aaron, Graf, Peter
Publikováno v:
Phys. Rev. Materials 2, 033802 (2018)
To extend rational materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of their lifetimes is essential. Motivated by the early work of Buerger (1951), here we investigate the routes to predict kinetic
Externí odkaz:
http://arxiv.org/abs/1710.08493
Autor:
Caskey, Christopher M., Holder, Aaron, Shulda, Sarah, Christensen, Steve, Diercks, David, Schwartz, Craig P., Biagioni, David, Nordlund, Dennis, Kukliansky, Alon, Natan, Amir, Prendergast, David, Orvananos, Bernardo, Sun, Wenhao, Zhang, Xiuwen, Ceder, Gerbrand, Tumas, William, Ginley, David S., Perkins, John D., Stevanovic, Vladan, Pylypenko, Svitlana, Lany, Stephan, Richards, Ryan M., Zakutayev, Andriy
Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for
Externí odkaz:
http://arxiv.org/abs/1601.04647
We use quantum chemical calculations to elucidate a viable homogeneous mechanism for pyridine-catalyzed reduction of CO2 to methanol. In the first component of the catalytic cycle, pyridine (Py) undergoes a H+ transfer (PT) to form pyridinium (PyH+)
Externí odkaz:
http://arxiv.org/abs/1408.2866
Electrochemical supercapacitors utilizing {\alpha}-MnO2 offer the possibility of both high power density and high energy density. Unfortunately, the mechanism of electrochemical charge storage in {\alpha}-MnO2 and the effect of operating conditions o
Externí odkaz:
http://arxiv.org/abs/1406.6022
Autor:
Bauers, Sage R., Holder, Aaron, Sun, Wenhao, Melamed, Celeste L., Woods-Robinson, Rachel, Mangum, John, Perkins, John, Tumas, William, Gorman, Brian, Tamboli, Adele, Ceder, Gerbrand, Lany, Stephan, Zakutayev, Andriy
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America, 2019 Jul . 116(30), 14829-14834.
Externí odkaz:
https://www.jstor.org/stable/26848297
