Search Results - "Chan, Maria K.Y"

Ab Initio-Based Bond Order Potential to Investigate Low Thermal Conductivity of Stanene Nanostructures by Cherukara, Mathew J, Narayanan, Badri, Kinaci, Alper, Sasikumar, Kiran, Gray, Stephen K, Chan, Maria K.Y, Sankaranarayanan, Subramanian K. R. S

“…We introduce a bond order potential (BOP) for stanene based on an ab initio derived training data set. The potential is optimized to accurately describe the…”
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On the Origin of Photoluminescence in Silicon Nanocrystals: Pressure-Dependent Structural and Optical Studies by Hannah, Daniel C, Yang, Jihua, Podsiadlo, Paul, Chan, Maria K.Y, Demortière, Arnaud, Gosztola, David J, Prakapenka, Vitali B, Schatz, George C, Kortshagen, Uwe, Schaller, Richard D

“…A lack of consensus persists regarding the origin of photoluminescence in silicon nanocrystals. Here we report pressure-dependences of X-ray diffraction and…”
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Self-compensation induced vacancies for significant phonon scattering in InSb by Mao, Jun, Niedziela, Jennifer L., Wang, Yumei, Xia, Yi, Ge, Binghui, Liu, Zihang, Zhou, Jiawei, Ren, Zhensong, Liu, Weishu, Chan, Maria K.Y., Chen, Gang, Delaire, Olivier, Zhang, Qian, Ren, Zhifeng

“…Phonon scattering by point defects via mass differences and strain fluctuations could effectively reduce the lattice thermal conductivity. The atomic mass…”
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EXSCLAIM!: Harnessing materials science literature for self-labeled microscopy datasets by Schwenker, Eric, Jiang, Weixin, Spreadbury, Trevor, Ferrier, Nicola, Cossairt, Oliver, Chan, Maria K.Y.

“…This work introduces the EXSCLAIM! toolkit for the automatic extraction, separation, and caption-based natural language annotation of images from scientific…”
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Controlling Interfacial Properties of Lithium‐Ion Battery Cathodes with Alkylphosphonate Self‐Assembled Monolayers by Nicolau, Bruno G., Petronico, Aaron, Letchworth‐Weaver, Kendra, Ghadar, Yasaman, Haasch, Richard T., Soares, Julio A. N. T., Rooney, Ryan T., Chan, Maria K. Y., Gewirth, Andrew A., Nuzzo, Ralph G.

“…In this work, the preparation and characterization of modified LiMn2O4 (LMO) cathodes utilizing chemisorbed alkylphosphonic acids to chemically modify their…”
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Machine learning defect properties in Cd-based chalcogenides by Mannodi-Kanakkithodi, Arun, Toriyama, Michael, Sen, Fatih G., Davis, Michael J., Klie, Robert F., Chan, Maria K.Y.

“…Impurity energy levels in the band gap can have serious consequences for a semiconductor's performance as a photovoltaic absorber. Data-driven approaches can…”
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Edge-terminated molybdenum disulfide with a 9.4-Å interlayer spacing for electrochemical hydrogen production by Gao, Min-Rui, Chan, Maria K.Y., Sun, Yugang

“…Layered molybdenum disulfide has demonstrated great promise as a low-cost alternative to platinum-based catalysts for electrochemical hydrogen production from…”
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Anharmonic stabilization and lattice heat transport in rocksalt β-GeTe by Xia, Yi, Chan, Maria K. Y.

“…Peierls-Boltzmann transport equation, coupled with third-order anharmonic lattice dynamics calculations, has been widely used to model lattice thermal…”
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Exploring the Origin of Anionic Redox Activity in Super Li-Rich Iron Oxide-Based High-Energy-Density Cathode Materials by Yao, Zhenpeng, Chan, Maria K. Y., Wolverton, Chris

“…Super alkali-rich materials (alkali:transition metal ratio of ≥2:1), such as Li5FeO4, exhibit the potential to realize anionic redox upon deep delithiation…”
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Understanding, discovery, and synthesis of 2D materials enabled by machine learning by Ryu, Byunghoon, Wang, Luqing, Pu, Haihui, Chan, Maria K Y, Chen, Junhong

“…Machine learning (ML) is becoming an effective tool for studying 2D materials. Taking as input computed or experimental materials data, ML algorithms predict…”
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First-Principles Analysis of Defect Thermodynamics and Ion Transport in Inorganic SEI Compounds: LiF and NaF by Yildirim, Handan, Kinaci, Alper, Chan, Maria K. Y, Greeley, Jeffrey P

“…The formation mechanism and composition of the solid electrolyte interphase (SEI) in lithium ion batteries has been widely explored. However, relatively little…”
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Theory of Thermal Relaxation of Electrons in Semiconductors by Sadasivam, Sridhar, Chan, Maria K Y, Darancet, Pierre

“…We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and nonpolar semiconductors, using a…”
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Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning by Mannodi-Kanakkithodi, Arun, Chan, Maria K. Y.

“…The pressing need for novel materials that can serve rising demands in solar cell and optoelectronic technologies makes the nexus of halide perovskites,…”
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Synthesis of borophane polymorphs through hydrogenation of borophene by Li, Qiucheng, Kolluru, Venkata Surya Chaitanya, Rahn, Matthew S, Schwenker, Eric, Li, Shaowei, Hennig, Richard G, Darancet, Pierre, Chan, Maria K Y, Hersam, Mark C

“…Synthetic two-dimensional polymorphs of boron, or borophene, have attracted attention because of their anisotropic metallicity, correlated-electron phenomena,…”
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First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon by Chan, Maria K. Y, Wolverton, C, Greeley, Jeffrey P

“…Silicon is of significant interest as a next-generation anode material for lithium-ion batteries due to its extremely high capacity. The reaction of lithium…”
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Towards First Principles-Based Prediction of Highly Accurate Electrochemical Pourbaix Diagrams by Zeng, Zhenhua, Chan, Maria K. Y, Zhao, Zhi-Jian, Kubal, Joseph, Fan, Dingxin, Greeley, Jeffrey

“…Electrochemical potential/pH (Pourbaix) diagrams underpin many aqueous electrochemical processes and are central to the identification of stable phases of…”
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Synthesis of Quantum-Confined Borophene Nanoribbons by Li, Qiucheng, Wang, Luqing, Li, Hui, Chan, Maria K. Y., Hersam, Mark C.

“…Borophene nanoribbons (BNRs) are one-dimensional strips of atomically thin boron expected to exhibit quantum-confined electronic properties that are not…”
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Selective single-atom adsorption for precision separation of lead ions in tap water via capacitive deionization by Gao, Zhenwei, Wang, Luqing, Huang, Xingkang, Benmore, Chris, Pu, Haihui, Wen, Jianguo, Zhuang, Wen, Chan, Maria K.Y., Chen, Junhong

“…•Pb2+ removal by various functional groups as CDI electrode materials was studied.•GO-COOH exhibited superior Pb2+ removal efficiency compared to -SH and…”
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Machine Learning Classical Interatomic Potentials for Molecular Dynamics from First-Principles Training Data by Chan, Henry, Narayanan, Badri, Cherukara, Mathew J, Sen, Fatih G, Sasikumar, Kiran, Gray, Stephen K, Chan, Maria K. Y, Sankaranarayanan, Subramanian K. R. S

“…The ever-increasing power of modern supercomputers, along with the availability of highly scalable atomistic simulation codes, has begun to revolutionize…”
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Imaging Catalytic Activation of CO2 on Cu2O (110): A First-Principles Study by Li, Liang, Zhang, Rui, Vinson, John, Shirley, Eric L, Greeley, Jeffrey P, Guest, Jeffrey R, Chan, Maria K. Y

“…Balancing global energy needs against increasing greenhouse gas emissions requires new methods for efficient CO2 reduction. While photoreduction of CO2 is  a…”
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