An efficient rule-based screening approach for discovering fast lithium ion conductors using density functional theory and artificial neural networks

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

Thermal transport in phase-change materials from atomistic simulations

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

Assessing the contribution of variables in feed forward neural network

(2011) Mukta Paliwal et al.   APPLIED SOFT COMPUTING

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Atomistic structure of amorphous silicon nitride from classical molecular dynamics simulations

(2011) Mariella Ippolito et al.   PHYSICAL REVIEW B

Detecting Novel Associations in Large Data Sets

(2011) D. N. Reshef et al.   SCIENCE

Brownian distance covariance

(2010) Gábor J. Székely et al.   Annals of Applied Statistics

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Data Mined Ionic Substitutions for the Discovery of New Compounds

(2010) Geoffroy Hautier et al.   INORGANIC CHEMISTRY

First principles computational materials design for energy storage materials in lithium ion batteries

(2009) Ying Shirley Meng et al.   Energy & Environmental Science

Boundedness and Convergence of Online Gradient Method With Penalty for Feedforward Neural Networks

(2009) Huisheng Zhang et al.   IEEE TRANSACTIONS ON NEURAL NETWORKS

Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting

(2009) Hung M. Le et al.   JOURNAL OF CHEMICAL PHYSICS

Computational materials design and engineering

(2009) C. J. Kuehmann et al.   MATERIALS SCIENCE AND TECHNOLOGY

Battery materials for ultrafast charging and discharging

(2009) Byoungwoo Kang et al.   NATURE

Lithium Battery Materials LiMPO4(M= Mn, Fe, Co, and Ni): Insights into Defect Association, Transport Mechanisms, and Doping Behavior

(2008) Craig A. J. Fisher et al.   CHEMISTRY OF MATERIALS

Design of Electroceramic Materials Using Artificial Neural Networks and Multiobjective Evolutionary Algorithms

(2008) D. J. Scott et al.   Journal of Chemical Information and Modeling