High-throughput production of force-fields for solid-state electrolyte materials

SoftBV – a software tool for screening the materials genome of inorganic fast ion conductors

(2019) Haomin Chen et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Screening billions of candidates for solid lithium-ion conductors: A transfer learning approach for small data

(2019) Ekin D. Cubuk et al.   JOURNAL OF CHEMICAL PHYSICS

F anion dynamics in cation-mixed nanocrystalline LaF3: SrF2

(2018) S. Breuer et al.   JOURNAL OF MATERIALS SCIENCE

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Cuckoo Search Algorithm with Lévy Flights for Global-Support Parametric Surface Approximation in Reverse Engineering

(2018) Andrés Iglesias et al.   Symmetry-Basel

Research Update: Ca doping effect on the Li-ion conductivity in NASICON-type solid electrolyte LiZr2(PO4)3: A first-principles molecular dynamics study

(2018) Yusuke Noda et al.   APL Materials

Data-Driven Materials Exploration for Li-ion Conductive Ceramics by Exhaustive and Informatics-Aided Computations

(2018) Masanobu Nakayama et al.   CHEMICAL RECORD

Holistic computational structure screening of more than 12 000 candidates for solid lithium-ion conductor materials

(2017) Austin D. Sendek et al.   Energy & Environmental Science

Study of Li atom diffusion in amorphous Li3PO4 with neural network potential

(2017) Wenwen Li et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion in energy materials: Governing dynamics from atomistic modelling

(2017) D. Parfitt et al.   Applied Physics Reviews

Bond softness sensitive bond-valence parameters for crystal structure plausibility tests

(2017) Haomin Chen et al.   IUCrJ

Fluorine-ion conductivity of different technological forms of solid electrolytes R 1–y M y F3–y (LaF3 Type ) (M = Ca, Sr, Ba; R Are Rare Earth Elements)

(2016) N. I. Sorokin et al.   CRYSTALLOGRAPHY REPORTS

Mastering the interface for advanced all-solid-state lithium rechargeable batteries

(2016) Yutao Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

High-power all-solid-state batteries using sulfide superionic conductors

(2016) Yuki Kato et al.   Nature Energy

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Efficient automatic screening for Li ion conductive inorganic oxides with bond valence pathway models and percolation algorithm

(2015) Masanobu Nakayama et al.   JAPANESE JOURNAL OF APPLIED PHYSICS

Classical interaction potentials for diverse materials fromab initiodata: a review ofpotfit

(2015) Peter Brommer et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Design principles for solid-state lithium superionic conductors

(2015) Yan Wang et al.   NATURE MATERIALS

Sol–gel synthesis and room-temperature properties of α-LiZr2(PO4)3

(2015) Hany El-Shinawi et al.   RSC Advances

Progress and prospective of solid-state lithium batteries

(2013) Kazunori Takada   ACTA MATERIALIA

Concerted Migration Mechanism in the Li Ion Dynamics of Garnet-Type Li7La3Zr2O12

(2013) Randy Jalem et al.   CHEMISTRY OF MATERIALS

Lithium ion conduction in tavorite-type LiMXO4F (M–X: Al P, Mg S) candidate solid electrolyte materials

(2013) Randy Jalem et al.   SOLID STATE IONICS

Multivariate Method-Assisted Ab Initio Study of Olivine-Type LiMXO4 (Main Group M2+–X5+ and M3+–X4+) Compositions as Potential Solid Electrolytes

(2012) Randy Jalem et al.   CHEMISTRY OF MATERIALS

Phase stability, electrochemical stability and ionic conductivity of the Li10±1MP2X12(M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors

(2012) Shyue Ping Ong et al.   Energy & Environmental Science

Batteries based on fluoride shuttle

(2011) M. Anji Reddy et al.   JOURNAL OF MATERIALS CHEMISTRY

High power lithium ion battery materials by computational design

(2011) Stefan Adams et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS