Unsupervised landmark analysis for jump detection in molecular dynamics simulations

Doping in garnet-type electrolytes: Kinetic and thermodynamic effects from molecular dynamics simulations

(2019) Matthieu Mottet et al.   PHYSICAL REVIEW MATERIALS

Influence of lattice dynamics on lithium-ion conductivity: A first-principles study

(2019) Arun K. Sagotra et al.   PHYSICAL REVIEW MATERIALS

Crystal Structures, Local Atomic Environments, and Ion Diffusion Mechanisms of Scandium-Substituted Sodium Superionic Conductor (NASICON) Solid Electrolytes

(2018) Yue Deng et al.   CHEMISTRY OF MATERIALS

Recognizing Local and Global Structural Motifs at the Atomic Scale

(2018) Piero Gasparotto et al.   Journal of Chemical Theory and Computation

Modeling lithium-ion solid-state electrolytes with a pinball model

(2018) Leonid Kahle et al.   PHYSICAL REVIEW MATERIALS

Effect of Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: A Molecular Dynamics Study of PEO–LiTFSI

(2018) Nicola Molinari et al.   CHEMISTRY OF MATERIALS

Precision and efficiency in solid-state pseudopotential calculations

(2018) Gianluca Prandini et al.   npj Computational Materials

Thermal regimes of Li-ion conductivity in β-eucryptite

(2017) Yachao Chen et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Atomic-Scale Influence of Grain Boundaries on Li-Ion Conduction in Solid Electrolytes for All-Solid-State Batteries

(2017) James A. Dawson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Origin of fast ion diffusion in super-ionic conductors

(2017) Xingfeng He et al.   Nature Communications

Lattice-geometry effects in garnet solid electrolytes: a lattice-gas Monte Carlo simulation study

(2017) Benjamin J. Morgan   Royal Society Open Science

Lithium battery chemistries enabled by solid-state electrolytes

(2017) Arumugam Manthiram et al.   Nature Reviews Materials

Ionic correlations and failure of Nernst-Einstein relation in solid-state electrolytes

(2017) Aris Marcolongo et al.   PHYSICAL REVIEW MATERIALS

Data mining of molecular dynamics data reveals Li diffusion characteristics in garnet Li7La3Zr2O12

(2017) Chi Chen et al.   Scientific Reports

Accurate thermal conductivities from optimally short molecular dynamics simulations

(2017) Loris Ercole et al.   Scientific Reports

Insights into the Performance Limits of the Li7P3S11 Superionic Conductor: A Combined First-Principles and Experimental Study

(2016) Iek-Heng Chu et al.   ACS Applied Materials & Interfaces

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effects of Sublattice Symmetry and Frustration on Ionic Transport in Garnet Solid Electrolytes

(2016) Boris Kozinsky et al.   PHYSICAL REVIEW LETTERS

Sparse Cyclic Excitations Explain the Low Ionic Conductivity of StoichiometricLi7La3Zr2O12

(2016) Mario Burbano et al.   PHYSICAL REVIEW LETTERS

Finite-size effects on the molecular dynamics simulation of fast-ion conductors: A case study of lithium garnet oxide Li 7 La 3 Zr 2 O 12

(2016) Matthew J. Klenk et al.   SOLID STATE IONICS

Design and synthesis of the superionic conductor Na10SnP2S12

(2016) William D. Richards et al.   Nature Communications

Understanding Ionic Conductivity Trends in Polyborane Solid Electrolytes from Ab Initio Molecular Dynamics

(2016) Joel B. Varley et al.   ACS Energy Letters

Inorganic Solid-State Electrolytes for Lithium Batteries: Mechanisms and Properties Governing Ion Conduction

(2015) John Christopher Bachman et al.   CHEMICAL REVIEWS

Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4–Li3PO4 Solid Electrolytes

(2015) Yue Deng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design principles for solid-state lithium superionic conductors

(2015) Yan Wang et al.   NATURE MATERIALS

Garnet-type solid-state fast Li ion conductors for Li batteries: critical review

(2014) Venkataraman Thangadurai et al.   CHEMICAL SOCIETY REVIEWS

Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations

(2014) Yifei Mo et al.   CHEMISTRY OF MATERIALS

Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond

(2014) Piero Gasparotto et al.   JOURNAL OF CHEMICAL PHYSICS

Solid-State Electrolytes: Revealing the Mechanisms of Li-Ion Conduction in Tetragonal and Cubic LLZO by First-Principles Calculations

(2014) Katharina Meier et al.   Journal of Physical Chemistry C

Relationships between Atomic Diffusion Mechanisms and Ensemble Transport Coefficients in Crystalline Polymorphs

(2014) Benjamin J. Morgan et al.   PHYSICAL REVIEW LETTERS

Clustering by fast search and find of density peaks

(2014) A. Rodriguez et al.   SCIENCE

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

(2013) Randy Jalem et al.   CHEMISTRY OF MATERIALS

Effect of Rb and Ta Doping on the Ionic Conductivity and Stability of the Garnet Li7+2x–y(La3–xRbx)(Zr2–yTay)O12 (0 ≤ x ≤ 0.375, 0 ≤ y ≤ 1) Superionic Conductor: A First Principles Investigation

(2013) Lincoln J. Miara et al.   CHEMISTRY OF MATERIALS

Tetragonal Li10GeP2S12 and Li7GePS8 – exploring the Li ion dynamics in LGPS Li electrolytes

(2013) Alexander Kuhn et al.   Energy & Environmental Science

Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12

(2013) Alexander Kuhn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

One-dimensional stringlike cooperative migration of lithium ions in an ultrafast ionic conductor

(2012) M. Xu et al.   APPLIED PHYSICS LETTERS

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

Structural requirements for fast lithium ion migration in Li10GeP2S12

(2012) Stefan Adams et al.   JOURNAL OF MATERIALS CHEMISTRY

Mechanisms of Li+transport in garnet-type cubic Li3+xLa3M2O12(M= Te, Nb, Zr)

(2012) Ming Xu et al.   PHYSICAL REVIEW B

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material

(2011) Yifei Mo et al.   CHEMISTRY OF MATERIALS

Lithium Distribution in Aluminum-Free Cubic Li7La3Zr2O12

(2011) Hui Xie et al.   CHEMISTRY OF MATERIALS

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

(2011) Richard Luis Martin et al.   Journal of Chemical Information and Modeling

Ion transport and phase transition in Li7−xLa3(Zr2−xMx)O12(M = Ta5+, Nb5+, x = 0, 0.25)

(2011) Stefan Adams et al.   JOURNAL OF MATERIALS CHEMISTRY

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

(2011) Thomas F. Willems et al.   MICROPOROUS AND MESOPOROUS MATERIALS

A lithium superionic conductor

(2011) Noriaki Kamaya et al.   NATURE MATERIALS

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration

(2011) Saulius Gražulis et al.   NUCLEIC ACIDS RESEARCH

Electrolytes for high-energy lithium batteries

(2011) Jennifer L. Schaefer et al.   Applied Nanoscience

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Langevin Equation with Colored Noise for Constant-Temperature Molecular Dynamics Simulations

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Inorganic solid Li ion conductors: An overview

(2009) Philippe Knauth   SOLID STATE IONICS

Switching on Fast Lithium Ion Conductivity in Garnets: The Structure and Transport Properties of Li3+xNd3Te2−xSbxO12

(2008) Michael P. O’Callaghan et al.   CHEMISTRY OF MATERIALS

Building better batteries

(2008) M. Armand et al.   NATURE

Graph Clustering Via a Discrete Uncoupling Process

(2008) Stijn Van Dongen   SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS