2021Strategies for the Construction of Machine-Learning Potentials for Accurate and Efficient Atomic-Scale SimulationsApril M. MikschTobias MorawietzJohannes KästnerAlexander UrbanNongnuch ArtrithData-driven Approach to Parameterize SCAN+ U for an Accurate Description of 3d Transition Metal Oxide Thermochemistry Nongnuch ArtrithJosé Antonio Garrido TorresAlexander UrbanMark S. Hybertsen2020Potential and pH Dependence of the Buried Interface of Membrane-Coated ElectrocatalystsJianzhou QuAlexander UrbanEffect of fluorination and Li-excess on the Li migration barrier in Mn-based cathode materialsZinab JadidiTina ChenPenghao XiaoAlexander UrbanGerbrand CederEfficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxideApril M. CooperJohannes KästnerAlexander UrbanNongnuch ArtrithUnderstanding the origin of higher capacity for Ni-based disordered rock-salt cathodesMusa Ali CambazAlexander UrbanSyed Atif PervezHolger GeßweinAlexander SchieleAlexander A GudaAram L. BugaevAndrey MazilkinThomas DiemantR. Jürgen BehmTorsten BrezesinskiMaximilian FichtnerUltrahigh power and energy density in partially ordered lithium-ion cathode materialsHuiwen JiJinpeng WuZijian CaiJue LiuDeok-Hwang Kwon Hyunchul KimAlexander UrbanJoseph K. PappEmily FoleyYaosen TianMahalingam BalasubramanianHaegyeom KimRaphaële J. ClémentBryan D. McCloskeyWanli YangGerbrand CederEffect of Fluorination on Lithium Transport and Short‐Range Order in Disordered‐Rocksalt‐Type Lithium‐Ion Battery CathodesBin OuyangNongnuch ArtrithZhengyan Lun Zinab Jadidi Daniil A. KitchaevHuiwen JiAlexander UrbanGerbrand Ceder2019Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteriesHuiwen JiAlexander UrbanDaniil A. KitchaevDeok-Hwang KwonNongnuch ArtrithColin OphusWenxuan HuangZijian CaiTan ShiJae Chul KimGerbrand CederAtomic-scale factors that control the rate capability of nanostructured amorphous Si for high-energy-density batteriesNongnuch ArtrithAlexander UrbanYan WangGerbrand Ceder2018Stoichiometric Layered Potassium Transition Metal Oxide for Rechargeable Potassium BatteriesHaegyeom KimDong-Hwa SeoAlexander UrbanJinhyuk LeeDeok-Hwang KwonShou-Hang BoTan ShiJoseph K. PappBryan D. McCloskeyGerbrand CederAn L0L1-norm compressive sensing paradigm for the construction of sparse predictive lattice models using mixed integer quadratic programmingWenxuan HuangAlexander UrbanPenghao XiaoZiqin RongHena DasTina ChenNongnuch ArtrithAlexandra ToumarGerbrand CederConstructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithmNongnuch ArtrithAlexander UrbanGerbrand Ceder2017Electronic-Structure Origin of Cation Disorder in Transition-Metal OxidesAlexander UrbanAziz AbdellahiStephen DacekNongnuch ArtrithGerbrand CederHigh-capacity positive electrode active material Gerbrand CederJinHyuk LeeAlexander UrbanXin LiSangtae KimGeoffroy HautierFirst-Principles Simulation of the (Li–Ni–Vacancy) O Phase Diagram and Its Relevance for the Surface Phases in Ni-Rich Li-Ion Cathode MaterialsHena DasAlexander UrbanWenxuan HuangGerbrand CederInfluence of inversion on Mg mobility and electrochemistry in spinelsGopalakrishnan Sai GautamPieremanuele CanepaAlexander UrbanShou-Hang BoGerbrand CederConstruction of ground-state preserving sparse lattice models for predictive materials simulationsWenxuan HuangAlexander UrbanZiqin RongZhiwei DingChuan LuoGerbrand CederEfficient and accurate machine-learning interpolation of atomic energies in compositions with many speciesNongnuch ArtrithAlexander UrbanGerbrand Ceder2016Finding and proving the exact ground state of a generalized Ising model by convex optimization and MAX-SATWenxuan HuangDaniil A. KitchaevStephen T. DacekZiqin RongAlexander UrbanShan CaoChuan LuoGerbrand CederComputational Design and Preparation of Cation-Disordered Oxides for High-Energy-Density Li-Ion BatteriesAlexander UrbanIan MattsAziz AbdellahiGerbrand CederUnderstanding the Effect of Cation Disorder on the Voltage Profile of Lithium Transition-Metal OxidesAziz AbdellahiAlexander UrbanStephen DacekGerbrand CederThe structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materialsDong-Hwa SeoJinhyuk LeeAlexander UrbanRahul MalikShinYoung KangGerbrand CederThe Effect of Cation Disorder on the Average Li Intercalation Voltage of Transition-Metal OxidesAziz AbdellahiAlexander UrbanStephen DacekGerbrand CederAn implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO2Nongnuch ArtrithAlexander UrbanComputational understanding of Li-ion batteriesAlexander UrbanDong-Hwa SeoGerbrand Ceder2015Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxidesDong-Hwa SeoAlexander UrbanGerbrand CederA disordered rock-salt Li-excess cathode material with high capacity and substantial oxygen redox activity: Li1.25Nb0.25Mn0.5O2Rui WangXin LiLei LiuJinhyuk LeeDong-Hwa SeoShou-Hang BoAlexander UrbanGerbrand CederThe Intercalation Phase Diagram of Mg in V2O5 from First-PrinciplesGopalakrishnan Sai GautamPieremanuele CanepaAziz AbdellahiAlexander UrbanRahul MalikGerbrand Ceder2014Designing New Lithium-Excess Cathode Materials from Percolation Theory: Nanohighways in Li_xNi_(2–4x/3)Sb_(x/3)O_2Nancy TwuXin LiAlexander UrbanMahalingam BalasubramanianJinhyuk LeeLei LiuGerbrand CederFeatured Publicationedit publication{{ name }}. . . 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Strategies for the Construction of Machine-Learning Potentials for Accurate and Efficient Atomic-Scale SimulationsApril M. MikschTobias MorawietzJohannes KästnerAlexander UrbanNongnuch Artrith
Data-driven Approach to Parameterize SCAN+ U for an Accurate Description of 3d Transition Metal Oxide Thermochemistry Nongnuch ArtrithJosé Antonio Garrido TorresAlexander UrbanMark S. Hybertsen
Potential and pH Dependence of the Buried Interface of Membrane-Coated ElectrocatalystsJianzhou QuAlexander Urban
Effect of fluorination and Li-excess on the Li migration barrier in Mn-based cathode materialsZinab JadidiTina ChenPenghao XiaoAlexander UrbanGerbrand Ceder
Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxideApril M. CooperJohannes KästnerAlexander UrbanNongnuch Artrith
Understanding the origin of higher capacity for Ni-based disordered rock-salt cathodesMusa Ali CambazAlexander UrbanSyed Atif PervezHolger GeßweinAlexander SchieleAlexander A GudaAram L. BugaevAndrey MazilkinThomas DiemantR. Jürgen BehmTorsten BrezesinskiMaximilian Fichtner
Ultrahigh power and energy density in partially ordered lithium-ion cathode materialsHuiwen JiJinpeng WuZijian CaiJue LiuDeok-Hwang Kwon Hyunchul KimAlexander UrbanJoseph K. PappEmily FoleyYaosen TianMahalingam BalasubramanianHaegyeom KimRaphaële J. ClémentBryan D. McCloskeyWanli YangGerbrand Ceder
Effect of Fluorination on Lithium Transport and Short‐Range Order in Disordered‐Rocksalt‐Type Lithium‐Ion Battery CathodesBin OuyangNongnuch ArtrithZhengyan Lun Zinab Jadidi Daniil A. KitchaevHuiwen JiAlexander UrbanGerbrand Ceder
Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteriesHuiwen JiAlexander UrbanDaniil A. KitchaevDeok-Hwang KwonNongnuch ArtrithColin OphusWenxuan HuangZijian CaiTan ShiJae Chul KimGerbrand Ceder
Atomic-scale factors that control the rate capability of nanostructured amorphous Si for high-energy-density batteriesNongnuch ArtrithAlexander UrbanYan WangGerbrand Ceder
Stoichiometric Layered Potassium Transition Metal Oxide for Rechargeable Potassium BatteriesHaegyeom KimDong-Hwa SeoAlexander UrbanJinhyuk LeeDeok-Hwang KwonShou-Hang BoTan ShiJoseph K. PappBryan D. McCloskeyGerbrand Ceder
An L0L1-norm compressive sensing paradigm for the construction of sparse predictive lattice models using mixed integer quadratic programmingWenxuan HuangAlexander UrbanPenghao XiaoZiqin RongHena DasTina ChenNongnuch ArtrithAlexandra ToumarGerbrand Ceder
Constructing first-principles phase diagrams of amorphous LixSi using machine-learning-assisted sampling with an evolutionary algorithmNongnuch ArtrithAlexander UrbanGerbrand Ceder
Electronic-Structure Origin of Cation Disorder in Transition-Metal OxidesAlexander UrbanAziz AbdellahiStephen DacekNongnuch ArtrithGerbrand Ceder
High-capacity positive electrode active material Gerbrand CederJinHyuk LeeAlexander UrbanXin LiSangtae KimGeoffroy Hautier
First-Principles Simulation of the (Li–Ni–Vacancy) O Phase Diagram and Its Relevance for the Surface Phases in Ni-Rich Li-Ion Cathode MaterialsHena DasAlexander UrbanWenxuan HuangGerbrand Ceder
Influence of inversion on Mg mobility and electrochemistry in spinelsGopalakrishnan Sai GautamPieremanuele CanepaAlexander UrbanShou-Hang BoGerbrand Ceder
Construction of ground-state preserving sparse lattice models for predictive materials simulationsWenxuan HuangAlexander UrbanZiqin RongZhiwei DingChuan LuoGerbrand Ceder
Efficient and accurate machine-learning interpolation of atomic energies in compositions with many speciesNongnuch ArtrithAlexander UrbanGerbrand Ceder
Finding and proving the exact ground state of a generalized Ising model by convex optimization and MAX-SATWenxuan HuangDaniil A. KitchaevStephen T. DacekZiqin RongAlexander UrbanShan CaoChuan LuoGerbrand Ceder
Computational Design and Preparation of Cation-Disordered Oxides for High-Energy-Density Li-Ion BatteriesAlexander UrbanIan MattsAziz AbdellahiGerbrand Ceder
Understanding the Effect of Cation Disorder on the Voltage Profile of Lithium Transition-Metal OxidesAziz AbdellahiAlexander UrbanStephen DacekGerbrand Ceder
The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materialsDong-Hwa SeoJinhyuk LeeAlexander UrbanRahul MalikShinYoung KangGerbrand Ceder
The Effect of Cation Disorder on the Average Li Intercalation Voltage of Transition-Metal OxidesAziz AbdellahiAlexander UrbanStephen DacekGerbrand Ceder
An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO2Nongnuch ArtrithAlexander Urban
Calibrating transition-metal energy levels and oxygen bands in first-principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition-metal oxidesDong-Hwa SeoAlexander UrbanGerbrand Ceder
A disordered rock-salt Li-excess cathode material with high capacity and substantial oxygen redox activity: Li1.25Nb0.25Mn0.5O2Rui WangXin LiLei LiuJinhyuk LeeDong-Hwa SeoShou-Hang BoAlexander UrbanGerbrand Ceder
The Intercalation Phase Diagram of Mg in V2O5 from First-PrinciplesGopalakrishnan Sai GautamPieremanuele CanepaAziz AbdellahiAlexander UrbanRahul MalikGerbrand Ceder
Designing New Lithium-Excess Cathode Materials from Percolation Theory: Nanohighways in Li_xNi_(2–4x/3)Sb_(x/3)O_2Nancy TwuXin LiAlexander UrbanMahalingam BalasubramanianJinhyuk LeeLei LiuGerbrand Ceder