Tomographic reconstruction of oxygen orbitals in lithium-rich battery materials

Computational framework for a systematic investigation of anionic redox process in Li-rich compounds

(2020) Alexander Sougaard Tygesen et al.   npj Computational Materials

Physicochemical Concepts of the Lithium Metal Anode in Solid-State Batteries

(2020) Thorben Krauskopf et al.   CHEMICAL REVIEWS

Metal–oxygen decoordination stabilizes anion redox in Li-rich oxides

(2019) Jihyun Hong et al.   NATURE MATERIALS

Pure silicon thin-film anodes for lithium-ion batteries: A review

(2019) Mohammed Salah et al.   JOURNAL OF POWER SOURCES

Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials

(2019) Maxwell D. Radin et al.   Nature Energy

Fundamental understanding and practical challenges of anionic redox activity in Li-ion batteries

(2018) Gaurav Assat et al.   Nature Energy

In operando quantitation of Li concentration for a commercial Li-ion rechargeable battery using high-energy X-ray Compton scattering

(2017) Kosuke Suzuki et al.   JOURNAL OF SYNCHROTRON RADIATION

Performance Metrics Required of Next-Generation Batteries to Make a Practical Electric Semi Truck

(2017) Shashank Sripad et al.   ACS Energy Letters

Visualizing redox orbitals and their potentials in advanced lithium-ion battery materials using high-resolution x-ray Compton scattering

(2017) Hasnain Hafiz et al.   Science Advances

Identifying a descriptor for d-orbital delocalization in cathodes of Li batteries based on x-ray Compton scattering

(2016) B. Barbiellini et al.   APPLIED PHYSICS LETTERS

Non-destructive measurement of in-operando lithium concentration in batteries via x-ray Compton scattering

(2016) K. Suzuki et al.   JOURNAL OF APPLIED PHYSICS

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2016) Dong-Hwa Seo et al.   Nature Chemistry

Origin of stabilization and destabilization in solid-state redox reaction of oxide ions for lithium-ion batteries

(2016) Naoaki Yabuuchi et al.   Nature Communications

Extracting the Redox Orbitals in Li Battery Materials with High-Resolution X-Ray Compton Scattering Spectroscopy

(2015) K. Suzuki et al.   PHYSICAL REVIEW LETTERS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

High-capacity electrode materials for rechargeable lithium batteries: Li3NbO4-based system with cation-disordered rocksalt structure

(2015) Naoaki Yabuuchi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Efficient stochastic generation of special quasirandom structures

(2013) A. van de Walle et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Accurate and efficient algorithm for Bader charge integration

(2011) Min Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Imaging Doped Holes in a Cuprate Superconductor with High-Resolution Compton Scattering

(2011) Y. Sakurai et al.   SCIENCE

Electronic coupling of colloidal CdSe nanocrystals monitored by thin-film positron-electron momentum density methods

(2009) S. W. H. Eijt et al.   APPLIED PHYSICS LETTERS