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Modeling & computational material science

News and Updates

Projects and Programs

DFT Repositories and Informatics

Reproducibility and reuse play fundamental roles in the development of science. With the growth of computational power and tools, simulated experiments have

Publications

Revealing Electronic Signature of Lattice Oxygen Redox in Lithium Ruthenates and Implications for High-Energy Li-ion Battery Material Designs

Author(s)
Yang Yu, Pinar Karayaylali, Stanislaw Nowak, Livia Giordano, Magali Gauthier, Wesley Hong, Ronghui Kuo, John T. Vinson, Sokaras Dimosthenis, Cheng-Jun Sun, Nenian Charles, Filippo Maglia, Roland Jung, Yang Shao-Horn
Anion redox in lithium transition metal oxides such as Li2RuO3 and Li2MnO3, has catalyzed intensive research efforts on the seek of first-row transition metal

Software

RMCPROFILE

RMCProfile is a free software package (developed as a collaborative effort between scientists at several institutions including NIST), that can fit

NANOP

This software package implements functions to simulate spherical, ellipsoid and cubic polyatomic nanoparticles with arbitrary crystal structures and to