Search Results - "Siron, Martin"

Data-Driven Investigation of Tellurium-Containing Semiconductors for CO 2 Reduction: Trends in Adsorption and Scaling Relations by Siron, Martin, Andriuc, Oxana, Persson, Kristin A.

“…Light-assisted conversion of CO2 into liquid fuels is one of several possible approaches to combating the rise of carbon dioxide emissions. Unfortunately,…”
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Enabling automated high-throughput Density Functional Theory studies of amorphous material surface reactions by Siron, Martin, Chandrasekhar, Nita, Persson, Kristin A.

“…Amorphous materials are increasingly considered for electronic and energy applications. However, modeling site-specific processes on amorphous materials is…”
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Lead-free Cesium Europium Halide Perovskite Nanocrystals by Huang, Jianmei, Lei, Teng, Siron, Martin, Zhang, Ye, Yu, Sunmoon, Seeler, Fabian, Dehestani, Ahmad, Quan, Li Na, Schierle-Arndt, Kerstin, Yang, Peidong

“…Because of the toxicity of lead, searching for a lead-free halide perovskite semiconducting material with comparable optical and electronic properties is of…”
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Data-Driven Investigation of Tellurium-Containing Semiconductors for CO2 Reduction: Trends in Adsorption and Scaling Relations by Siron, Martin, Andriuc, Oxana, Persson, Kristin A.

“…Light-assisted conversion of CO2 into liquid fuels is one of several possible approaches to combating the rise of carbon dioxide emissions. Unfortunately,…”
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Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis by Yang, Ruo Xi, McCandler, Caitlin A., Andriuc, Oxana, Siron, Martin, Woods-Robinson, Rachel, Horton, Matthew K., Persson, Kristin A.

“…The recent rise of computational, data-driven research has significant potential to accelerate materials discovery. Automated workflows and materials databases…”
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Self-Assembly of Two-Dimensional Perovskite Nanosheet Building Blocks into Ordered Ruddlesden–Popper Perovskite Phase by Liu, Yong, Siron, Martin, Lu, Dylan, Yang, Jingjing, dos Reis, Roberto, Cui, Fan, Gao, Mengyu, Lai, Minliang, Lin, Jia, Kong, Qiao, Lei, Teng, Kang, Joohoon, Jin, Jianbo, Ciston, Jim, Yang, Peidong

“…The self-assembly of nanoparticles, a process whereby nanocrystal building blocks organize into even more ordered superstructures, is of great interest to…”
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Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride by Andriuc, Oxana, Siron, Martin, Montoya, Joseph H, Horton, Matthew, Persson, Kristin A

“…Surface adsorption is a crucial step in numerous processes, including heterogeneous catalysis, where the adsorption of key species is often used as a…”
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Equilibrium Particle Shape and Surface Chemistry of Disordered Li-Excess, Mn-Rich Li-ion Cathodes through First-Principles Modeling by Burns, Jordan, Ouyang, Bin, Cheng, Jianli, Horton, Matthew K., Siron, Martin, Andriuc, Oxana, Yang, Ruoxi, Ceder, Gerbrand, Persson, Kristin A.

“…A novel methodology for calculating the surface energy of a disordered material was developed and is described here. The method was used to calculate the range…”
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Direct Observation of Transient Structural Dynamics of Atomically Thin Halide Perovskite Nanowires by Gao, Mengyu, Park, Yoonjae, Jin, Jianbo, Chen, Peng-Cheng, Devyldere, Hannah, Yang, Yao, Song, Chengyu, Lin, Zhenni, Zhao, Qiuchen, Siron, Martin, Scott, Mary C., Limmer, David T., Yang, Peidong

“…Halide perovskite is a unique dynamical system, whose structural and chemical processes happening across different timescales have significant impact on its…”
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Lead halide perovskite nanowires stabilized by block copolymers for Langmuir-Blodgett assembly by Liu, Hao, Siron, Martin, Gao, Mengyu, Lu, Dylan, Bekenstein, Yehonadav, Zhang, Dandan, Dou, Letian, Alivisatos, A. Paul, Yang, Peidong

“…The rapid development of solar cells based on lead halide perovskites (LHPs) has prompted very active research activities in other closely-related fields…”
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Exploration of Surface Processes for Semiconductor Processing and Heterogeneous Catalysis by Siron, Martin J

“…Surface properties can behave drastically different from bulk properties. Moreover, these properties are harder to model and compute. However, key industrial…”
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High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism by Moore, Guy C, Horton, Matthew K, Ganose, Alexander M, Siron, Martin, Linscott, Edward, O'Regan, David D, Persson, Kristin A

“…Phys. Rev. Materials 8, 014409 (2024) DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing…”
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