Publications | Urban Research Group

26.

Huiwen Ji, Alexander Urban, Daniil A. Kitchaev, Deok-Hwang Kwon, Nongnuch Artrith, Colin Ophus, Wenxuan Huang, Zijian Cai, Tan Shi, Jae Chul Kim, Gerbrand Ceder

Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteries

Nat. Commun. 10 (2019) 592

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25.

Nongnuch Artrith, Alexander Urban, Yan Wang, Gerbrand Ceder

Atomic-scale factors that control the rate capability of nanostructured amorphous Si for high-energy-density batteries

arXiv (2019) 1901.09272

Preprint

24.

Haegyeom Kim, Dong-Hwa Seo, Alexander Urban, Jinhyuk Lee, Deok-Hwang Kwon, Shou-Hang Bo, Tan Shi, Joseph K. Papp, Bryan D. McCloskey, Gerbrand Ceder

Stoichiometric Layered Potassium Transition Metal Oxide for Rechargeable Potassium Batteries

Chem. Mater. 30 (2018) 6532-6539.

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23.

Wenxuan Huang, Alexander Urban, Penghao Xiao, Ziqin Rong, Hena Das, Tina Chen, Nongnuch Artrith, Alexandra Toumar, Gerbrand Ceder

An L0L1-norm compressive sensing paradigm for the construction of sparse predictive lattice models using mixed integer quadratic programming

arXiv 1807.10753 (2018)

Preprint

22.

Nongnuch Artrith, Alexander Urban, Gerbrand Ceder

Constructing first-principles phase diagrams of amorphous Li_xSi using machine-learning-assisted sampling with an evolutionary algorithm

J. Chem. Phys. 148 (2018) 241711 (Editor’s Pick).

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21.

Alexander Urban, Aziz Abdellahi$^†$, Stephen Dacek$^†$, Nongnuch Artrith$^†$, Gerbrand Ceder

Electronic-Structure Origin of Cation Disorder in Transition-Metal Oxides

Phys. Rev. Lett. 119 (2017) 176402.

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20.

Hena Das, Alexander Urban, Wenxuan Huang, Gerbrand Ceder

First-Principles Simulation of the (Li–Ni–Vacancy) O Phase Diagram and Its Relevance for the Surface Phases in Ni-Rich Li-Ion Cathode Materials

Chem. Mater. 29 (2017) 7918-7930.

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19.

Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Alexander Urban, Shou-Hang Bo, Gerbrand Ceder

Influence of inversion on Mg mobility and electrochemistry in spinels

Chem. Mater. 29 (2017) 7918-7930.

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18.

Wenxuan Huang, Alexander Urban, Ziqin Rong, Zhiwei Ding, Chuan Luo, Gerbrand Ceder

Construction of ground-state preserving sparse lattice models for predictive materials simulations

npj Comput. Mater. 3 (2017) 30.

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17.

Nongnuch Artrith, Alexander Urban, Gerbrand Ceder

Efficient and accurate machine-learning interpolation of atomic energies in compositions with many species

Phys. Rev. B 96 (2017) 014112.

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16.

Wenxuan Huang, Daniil A. Kitchaev, Stephen T. Dacek, Ziqin Rong, Alexander Urban, Shan Cao, Chuan Luo, Gerbrand Ceder

Finding and proving the exact ground state of a generalized Ising model by convex optimization and MAX-SAT

Phys. Rev. B 94 (2016) 134424.

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15.

Aziz Abdellahi, Alexander Urban, Stephen Dacek, Gerbrand Ceder

Understanding the Effect of Cation Disorder on the Voltage Profile of Lithium Transition-Metal Oxides

Chem. Mater. 28 (2016) 5373-5383.

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14.

Alexander Urban, Ian Matts, Aziz Abdellahi, Gerbrand Ceder

Computational Design and Preparation of Cation-Disordered Oxides for High-Energy-Density Li-Ion Batteries

Adv. Energy Mater. 6 (2016) 1600488.

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13.

Aziz Abdellahi$^†$, Alexander Urban$^†$, Stephen Dacek, Gerbrand Ceder

The Effect of Cation Disorder on the Average Li Intercalation Voltage of Transition-Metal Oxides

Chem. Mater. 28 (2016) 3659-3665.

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12.

Alexander Urban, Dong-Hwa Seo, Gerbrand Ceder

Computational understanding of Li-ion batteries

npj Comput. Mater. 2 (2016) 16002.

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11.

Nongnuch Artrith, Alexander Urban

An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO2

Comput. Mater. Sci. 114 (2016) 135-150. (Editor’s Choice)

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10.

Dong-Hwa Seo$^†$, Jinhyuk Lee$^†$, Alexander Urban, Rahul Malik, ShinYoung Kang, Gerbrand Ceder

The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials

Nat. Chem. 8 (2016) 692-697.

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9.

Dong-Hwa Seo, Alexander Urban, Gerbrand Ceder

Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxides

Phys. Rev. B 92 (2015) 115118.

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8.

Rui Wang, Xin Li, Lei Liu, Jinhyuk Lee, Dong-Hwa Seo, Shou-Hang Bo, Alexander Urban, Gerbrand Ceder

A disordered rock-salt Li-excess cathode material with high capacity and substantial oxygen redox activity: Li1.25Nb0.25Mn0.5O2

Electrochem. Commun. 60 (2015) 70-73.

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7.

Gopalakrishnan Sai Gautam, Pieremanuele Canepa, Aziz Abdellahi, Alexander Urban, Rahul Malik, Gerbrand Ceder

The Intercalation Phase Diagram of Mg in V2O5 from First-Principles

Chem. Mater. 27 (2015) 3733–3742.

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6.

Nancy Twu$^†$, Xin Li$^†$, Alexander Urban, Mahalingam Balasubramanian, Jinhyuk Lee, Lei Liu, Gerbrand Ceder

Designing New Lithium-Excess Cathode Materials from Percolation Theory: Nanohighways in Li_xNi_(2–4x/3)Sb_(x/3)O_2

Nano Lett. 15 (2015) 596-602.

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5.

Alexander Urban, Jinhyuk Lee, Gerbrand Ceder

The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes

Adv. Energy Mater. 4 (2014) 1400478.

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4.

Jinhyuk Lee, Alexander Urban$^†$, Xin Li$^†$, Dong Su, Geoffroy Hautier, Gerbrand Ceder

Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries

Science 343 (2014) 519-522.

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3.

Alexander Urban, Martin Reese, Matous Mrovec, Christian Elsässer, Bernd Meyer

Parameterization of tight-binding models from density functional theory calculations

Phys. Rev. B 84 (2011) 155119.

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2.

Yuemin Wang, Xinyu Xia, Alexander Urban, Hengshan Qiu, Jennifer Strunk, Bernd Meyer, Martin Muhler, Christof Wöll

Tuning the Reactivity of Oxide Surfaces by Charge-Accepting Adsorbates

Angew. Chem. Int. Ed. 46 (2007) 7315.

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1.

Khabibulakh Katsiev, Matthias Batzill, Ulrike Diebold, Alexander Urban, Bernd Meyer

Growth of One-Dimensional Pd Nanowires on the Terraces of a Reduced SnO2(101) Surface

Phys. Rev. Lett. 98 (2007) 186102.

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