A. Urban

发表

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

Nongnuch Artrith, Alexander Urban, Nongnuch Artrith, 2016 .

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

Rahul Malik, Gerbrand Ceder, Dong-Hwa Seo, 2016, Nature chemistry.

Computational understanding of Li-ion batteries

Gerbrand Ceder, Dong-Hwa Seo, Alexander Urban, 2016 .

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

Gerbrand Ceder, Dong Su, Geoffroy Hautier, 2014, Science.

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

Gerbrand Ceder, Alexander Urban, Jinhyuk Lee, 2014 .

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

S. Dacek, G. Ceder, D. Kitchaev, 2016, 1604.06722.

Designing new lithium-excess cathode materials from percolation theory: nanohighways in Li(x)Ni(2-4x/3)Sb(x/3)O2.

G. Ceder, Jinhyuk Lee, M. Balasubramanian, 2015, Nano letters.

Stoichiometric Layered Potassium Transition Metal Oxide for Rechargeable Potassium Batteries

G. Ceder, Jinhyuk Lee, D. Kwon, 2018, Chemistry of Materials.

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

Gerbrand Ceder, Alexander Urban, Aziz Abdellahi, 2016 .

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

Gerbrand Ceder, Nongnuch Artrith, Alexander Urban, 2017, 1706.06293.

Understanding the Onset of Surface Degradation in LiNiO2 Cathodes

Nongnuch Artrith, A. Urban, Xinhao Li, 2021, ACS Applied Energy Materials.

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

G. Ceder, A. Urban, Wenxuan Huang, 2017 .

Tuning the reactivity of oxide surfaces by charge-accepting adsorbates.

B. Meyer, A. Urban, M. Muhler, 2007, Angewandte Chemie.

Artificial Intelligence-Aided Mapping of the Structure–Composition–Conductivity Relationships of Glass–Ceramic Lithium Thiophosphate Electrolytes

Qian Wang, Nongnuch Artrith, Qian Wang, 2022, Chemistry of materials : a publication of the American Chemical Society.

Nonlinear optical potassium niobate nanocrystals as harmonic markers: the role of precursors and stoichiometry in hydrothermal synthesis.

M. Imlau, A. Urban, M. Haase, 2018, Nanoscale.

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

G. Ceder, D. Kitchaev, D. Kwon, 2018, Nature Communications.

Understanding the Origin of Higher Capacity for Ni-Based Disordered Rock-Salt Cathodes

M. Fichtner, T. Brezesinski, R. Behm, 2020 .

Strategies for the construction of machine-learning potentials for accurate and efficient atomic-scale simulations

T. Morawietz, Nongnuch Artrith, A. Urban, 2021, Mach. Learn. Sci. Technol..

Influence of Inversion on Mg Mobility and Electrochemistry in Spinels

G. Ceder, G. Gautam, A. Urban, 2017, 1708.07458.

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

Chuan Luo, Gerbrand Ceder, Alexander Urban, 2017, npj Computational Materials.

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

G. Ceder, G. Gautam, A. Urban, 2015, 1505.07731.

Ultrahigh power and energy density in partially ordered lithium-ion cathode materials

G. Ceder, D. Kwon, A. Urban, 2020, ECS Meeting Abstracts.

Effect of Fluorination on Lithium Transport and Short‐Range Order in Disordered‐Rocksalt‐Type Lithium‐Ion Battery Cathodes

G. Ceder, D. Kitchaev, Zhengyan Lun, 2020, Advanced Energy Materials.

Augmenting zero-Kelvin quantum mechanics with machine learning for the prediction of chemical reactions at high temperatures

Nongnuch Artrith, A. Urban, J. A. Garrido Torres, 2021, Nature Communications.

Stacking‐Fault Enhanced Oxygen Redox in Li2MnO3

Mingxue Tang, I. Hung, P. Chien, 2022, Advanced Energy Materials.

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

Gerbrand Ceder, Dong-Hwa Seo, Alexander Urban, 2015, 1507.08768.

Realizing continuous cation order-to-disorder tuning in a class of high-energy spinel-type Li-ion cathodes

G. Ceder, D. Kwon, Zhengyan Lun, 2021, Matter.

Simulated sulfur K-edge X-ray absorption spectroscopy database of lithium thiophosphate solid electrolytes

Matthew R. Carbone, D. Lu, Nongnuch Artrith, 2023, Scientific data.

AI-Aided Mapping of the Structure-Composition-Conductivity Relationships of Glass-Ceramic Lithium Thiophosphate Electrolytes

Nongnuch Artrith, A. Urban, Qian Wang, 2022, 2201.11203.

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

Gerbrand Ceder, Alexander Urban, Stephen Dacek, 2016 .

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

Gerbrand Ceder, Nongnuch Artrith, Alexander Urban, 2017, Physical review letters.

Data-driven Approach to Parameterize SCAN+U for an Accurate Description of 3d Transition Metal Oxide Thermochemistry

M. Hybertsen, Nongnuch Artrith, A. Urban, 2021, 2102.01131.

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

Gerbrand Ceder, Nongnuch Artrith, Alexander Urban, 2018, The Journal of chemical physics.

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

Gerbrand Ceder, Alexander Urban, Stephen Dacek, 2016 .

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

Gerbrand Ceder, Dong-Hwa Seo, Lei Liu, 2015 .

Potential and pH Dependence of the Buried Interface of Membrane-Coated Electrocatalysts.

A. Urban, Jian-Bo Qu, 2020, ACS applied materials & interfaces.

Parameterization of tight-binding models from density functional theory calculations

B. Meyer, A. Urban, M. Mrovec, 2011 .

Accelerated Atomistic Modeling of Solid-State Battery Materials With Machine Learning

Nongnuch Artrith, A. Stuke, A. Urban, 2021, Frontiers in Energy Research.

Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide

April M. Cooper, Nongnuch Artrith, A. Urban, 2020, npj Computational Materials.

Effect of fluorination and Li-excess on the Li migration barrier in Mn-based cathode materials

G. Ceder, A. Urban, Penghao Xiao, 2020, Journal of Materials Chemistry A.

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

S. Dacek, G. Ceder, A. Urban, 2016 .

Ultrahigh power and energy density in partially ordered lithium-ion cathode materials

G. Ceder, D. Kwon, Joseph K. Papp, 2020, Nature Energy.

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

Gerbrand Ceder, Yan Wang, Nongnuch Artrith, 2019, 1901.09272.

An L$_0$L$_1$-norm compressive sensing paradigm for the construction of sparse predictive lattice models using mixed integer quadratic programming

Gerbrand Ceder, Nongnuch Artrith, Tina Chen, 2018, 1807.10753.

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

S. Dacek, G. Ceder, Nongnuch Artrith, 2017 .

A study of the stability of Co-rich TbFeCo thin films

A. Urban, J. Vitton, C. Giménez, 1988 .

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

G. Ceder, A. Urban, Wenxuan Huang, 2017 .

Electrodes: The Configurational Space of Rocksalt‐Type Oxides for High‐Capacity Lithium Battery Electrodes (Adv. Energy Mater. 13/2014)

G. Ceder, Jinhyuk Lee, A. Urban, 2014 .

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

G. Ceder, Jinhyuk Lee, A. Urban, 2016, Nature chemistry.

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

S. Dacek, G. Ceder, Nongnuch Artrith, 2017, Physical review letters.

Nonlinear optical potassium niobate nanocrystals as harmonic markers: the role of precursors and stoichiometry in hydrothermal synthesis.

M. Imlau, A. Urban, M. Haase, 2018, Nanoscale.