Implications of the BATTERY 2030+ AI‐Assisted Toolkit on Future Low‐TRL Battery Discoveries and Chemistries

Automated Experimentation Powers Data Science in Chemistry

(2021) Yao Shi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Origins of structural and electronic transitions in disordered silicon

(2021) Volker L. Deringer et al.   NATURE

Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity

(2021) Wenbin Xu et al.   ACS Catalysis

Building Ab Initio Interface Pourbaix diagrams to Investigate Electrolyte Stability in the Electrochemical Double Layer: Application to Magnesium Batteries

(2021) Anja Kopač Lautar et al.   ACS Applied Materials & Interfaces

Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites

(2021) Benjamin J. Morgan   CHEMISTRY OF MATERIALS

Ab initio molecular dynamics investigations of the speciation and reactivity of deep eutectic electrolytes in aluminum batteries

(2021) David Carrasco-Busturia et al.   ChemSusChem

A Safe and Sustainable Lithium‐Ion–Oxygen Battery based on a Low‐Cost Dual‐Carbon Electrodes Architecture

(2021) Huijun Yang et al.   ADVANCED MATERIALS

Electronic charge density as a fast approach for predicting Li-ion migration pathways in superionic conductors with first-principles level precision

(2021) Yinqiao Liu et al.   COMPUTATIONAL MATERIALS SCIENCE

On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors

(2021) Jin Hyun Chang et al.   ELECTROCHIMICA ACTA

Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation

(2021) Jan Weinreich et al.   JOURNAL OF CHEMICAL PHYSICS

Polymers for aluminium secondary batteries: Solubility, ionogel formation and chloroaluminate speciation

(2021) Álvaro Miguel et al.   POLYMER

Toward Better and Smarter Batteries by Combining AI with Multisensory and Self‐Healing Approaches

(2021) Tejs Vegge et al.   Advanced Energy Materials

Constrained crystals deep convolutional generative adversarial network for the inverse design of crystal structures

(2021) Teng Long et al.   npj Computational Materials

A review of self-healing electrode and electrolyte materials and their mitigating degradation of Lithium batteries

(2021) Ejikeme Raphael Ezeigwe et al.   Nano Energy

A volatile redox mediator boosts the long-cycle performance of lithium-oxygen batteries

(2021) Wei Yu et al.   Energy Storage Materials

Data-science driven autonomous process optimization

(2021) Melodie Christensen et al.   Communications Chemistry

Self‐Healing: An Emerging Technology for Next‐Generation Smart Batteries

(2021) Rekha Narayan et al.   Advanced Energy Materials

Current Challenges and Routes Forward for Nonaqueous Lithium–Air Batteries

(2020) Tao Liu et al.   CHEMICAL REVIEWS

Mechanical behavior of Silicon-Graphite pouch cells under external compressive load: Implications and opportunities for battery pack design

(2020) Lysander De Sutter et al.   JOURNAL OF POWER SOURCES

Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study

(2020) Anja Kopač Lautar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Kinetic pathways of ionic transport in fast-charging lithium titanate

(2020) Wei Zhang et al.   SCIENCE

Prospects of organic electrode materials for practical lithium batteries

(2020) Yong Lu et al.   Nature Reviews Chemistry

Multi‐Electron Reactions enabled by Anion‐Based Redox Chemistry for High‐Energy Multivalent Rechargeable Batteries

(2020) Zhenyou Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Opportunities and Challenges for Organic Electrodes in Electrochemical Energy Storage

(2020) Philippe Poizot et al.   CHEMICAL REVIEWS

Modeling of ion agglomeration in magnesium electrolytes and its impacts on the battery performance

(2020) Janina Drews et al.   ChemSusChem

Morphology evolution and dendrite growth in Li- and Mg-metal batteries: a potential dependent thermodynamic and kinetic multiscale ab initio study

(2020) Arthur Hagopian et al.   ELECTROCHIMICA ACTA

Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study

(2020) Md Jamil Hossain et al.   JOURNAL OF CHEMICAL PHYSICS

Multiscale Lithium-Battery Modeling from Materials to Cells

(2020) Guanchen Li et al.   Annual Review of Chemical and Biomolecular Engineering

Self-driving laboratory for accelerated discovery of thin-film materials

(2020) B. P. MacLeod et al.   Science Advances

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

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

The repository Chemotion: infrastructure for sustainable research in chemistry

(2020) Pierre Tremouilhac et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Interfaces and Interphases in All-Solid-State Batteries with Inorganic Solid Electrolytes

(2020) Abhik Banerjee et al.   CHEMICAL REVIEWS

Global optimization of copper clusters at the ZnO(101¯0) surface using a DFT-based neural network potential and genetic algorithms

(2020) Martín Leandro Paleico et al.   JOURNAL OF CHEMICAL PHYSICS

A mobile robotic chemist

(2020) Benjamin Burger et al.   NATURE

Redox‐Active Organic Compounds for Future Sustainable Energy Storage System

(2020) Sechan Lee et al.   Advanced Energy Materials

Understanding the Molecular Structure of the Elastic and Thermoreversible AlCl 3  : Urea/Polyethylene Oxide Gel Electrolyte

(2020) Álvaro Miguel et al.   ChemSusChem

Generative adversarial networks

(2020) Ian Goodfellow et al.   COMMUNICATIONS OF THE ACM

Li-Metal Anode in Dilute Electrolyte LiFSI/TMP: Electrochemical Stability Using Ab Initio Molecular Dynamics

(2020) Diego E. Galvez-Aranda et al.   Journal of Physical Chemistry C

Materials Cloud, a platform for open computational science

(2020) Leopold Talirz et al.   Scientific Data

Operando decoding of chemical and thermal events in commercial Na(Li)-ion cells via optical sensors

(2020) Jiaqiang Huang et al.   Nature Energy

Magnesium batteries: Current picture and missing pieces of the puzzle

(2020) Robert Dominko et al.   JOURNAL OF POWER SOURCES

An overview and prospective on Al and Al-ion battery technologies

(2020) Giuseppe Antonio Elia et al.   JOURNAL OF POWER SOURCES

A perspective on organic electrode materials and technologies for next generation batteries

(2020) Birgit Esser et al.   JOURNAL OF POWER SOURCES

Emerging calcium batteries

(2020) Lorenzo Stievano et al.   JOURNAL OF POWER SOURCES

Autonomous Strategies for Improved Performance and Reliability of Li‐Ion Batteries

(2020) Lihong Zhao et al.   Advanced Energy Materials

Confronting the Challenges of Next-Generation Silicon Anode -Based Lithium-Ion Batteries: Role of Designer Electrolyte Additives and Polymeric Binders

(2019) Gebrekidan Gebresilassie Eshetu et al.   ChemSusChem

Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?

(2019) Alejandro A. Franco et al.   CHEMICAL REVIEWS

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

(2019) Dmitry Bedrov et al.   CHEMICAL REVIEWS

CLEASE: a versatile and user-friendly implementation of cluster expansion method

(2019) Jin Hyun Chang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Machine-learning techniques used to accurately predict battery life

(2019) Maitane Berecibar   NATURE

CRYSTAL: a multi-agent AI system for automated mapping of materials' crystal structures

(2019) Carla P. Gomes et al.   MRS Communications

Artificial intelligence for materials discovery

(2019) Carla P. Gomes et al.   MRS BULLETIN

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

(2019) Justin S. Smith et al.   Nature Communications

Optimization of Molecules via Deep Reinforcement Learning

(2019) Zhenpeng Zhou et al.   Scientific Reports

Experiment Specification, Capture and Laboratory Automation Technology (ESCALATE): a software pipeline for automated chemical experimentation and data management

(2019) Ian M. Pendleton et al.   MRS Communications

Multi-component background learning automates signal detection for spectroscopic data

(2019) Sebastian E. Ament et al.   npj Computational Materials

Tracking materials science data lineage to manage millions of materials experiments and analyses

(2019) Edwin Soedarmadji et al.   npj Computational Materials

Anthropogenic biases in chemical reaction data hinder exploratory inorganic synthesis

(2019) Xiwen Jia et al.   NATURE

Autonomous discovery in the chemical sciences part II: Outlook

(2019) Connor W Coley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Autonomous discovery in the chemical sciences part I: Progress

(2019) Klavs F. Jensen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Achievements, Challenges, and Prospects of Calcium Batteries

(2019) M. Elena Arroyo-de Dompablo et al.   CHEMICAL REVIEWS

Which Process Limits the Operation of a Li–S System?

(2019) Sara Drvarič Talian et al.   CHEMISTRY OF MATERIALS

Comparative Study on Parameter Identification Methods for Dual-Polarization Lithium-Ion Equivalent Circuit Model

(2019) Theodoros Kalogiannis et al.   Energies

XAI—Explainable artificial intelligence

(2019) David Gunning et al.   Science Robotics

Progress on the Critical Parameters for Lithium-Sulfur Batteries to be Practically Viable

(2018) Sheng-Heng Chung et al.   ADVANCED FUNCTIONAL MATERIALS

A review on anode for lithium-sulfur batteries: Progress and prospects

(2018) Huijuan Zhao et al.   CHEMICAL ENGINEERING JOURNAL

Adiabatic and Nonadiabatic Charge Transport in Li–S Batteries

(2018) Haesun Park et al.   CHEMISTRY OF MATERIALS

Conditional molecular design with deep generative models

(2018) Seokho Kang et al.   Journal of Chemical Information and Modeling

Thermodynamic and Kinetic Limitations for Peroxide and Superoxide Formation in Na–O2 Batteries

(2018) Yedilfana Setarge Mekonnen et al.   Journal of Physical Chemistry Letters

An open experimental database for exploring inorganic materials

(2018) Andriy Zakutayev et al.   Scientific Data

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

(2018) Aiping Wang et al.   npj Computational Materials

Self-diffusion barriers: possible descriptors for dendrite growth in batteries?

(2018) Markus Jäckle et al.   Energy & Environmental Science

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories

(2018) Florian Häse et al.   Chemical Science

Multi-objective de novo drug design with conditional graph generative model

(2018) Yibo Li et al.   Journal of Cheminformatics

Phoenics: A Bayesian Optimizer for Chemistry

(2018) Florian Häse et al.   ACS Central Science

Deep reinforcement learning for de novo drug design

(2018) Mariya Popova et al.   Science Advances

Closed-loop discovery platform integration is needed for artificial intelligence to make an impact in drug discovery

(2018) Semion K. Saikin et al.   Expert Opinion on Drug Discovery

Internal strain and temperature discrimination with optical fiber hybrid sensors in Li-ion batteries

(2018) Micael Nascimento et al.   JOURNAL OF POWER SOURCES

Organic synthesis in a modular robotic system driven by a chemical programming language

(2018) Sebastian Steiner et al.   SCIENCE

MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes

(2017) Sungjin Kim et al.   Journal of Chemical Information and Modeling

Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error

(2017) Felix A. Faber et al.   Journal of Chemical Theory and Computation

Recent developments in organic redox flow batteries: A critical review

(2017) P. Leung et al.   JOURNAL OF POWER SOURCES

The mechanism of Li2S activation in lithium-sulfur batteries: Can we avoid the polysulfide formation?

(2017) Alen Vizintin et al.   JOURNAL OF POWER SOURCES

Probing lithium-ion batteries' state-of-charge using ultrasonic transmission – Concept and laboratory testing

(2017) Lukas Gold et al.   JOURNAL OF POWER SOURCES

Polysulfides Formation in Different Electrolytes from the Perspective of X-ray Absorption Spectroscopy

(2017) Robert Dominko et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

State of Charge and State of Health Estimation Using Electrochemical Acoustic Time of Flight Analysis

(2017) Greg Davies et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

druGAN: An Advanced Generative Adversarial Autoencoder Model for de Novo Generation of New Molecules with Desired Molecular Properties in Silico

(2017) Artur Kadurin et al.   MOLECULAR PHARMACEUTICS

Explaining nonlinear classification decisions with deep Taylor decomposition

(2017) Grégoire Montavon et al.   PATTERN RECOGNITION

On serendipity in science: discovery at the intersection of chance and wisdom

(2017) Samantha Copeland   SYNTHESE

Practical High-Throughput Experimentation for Chemists

(2017) Michael Shevlin   ACS Medicinal Chemistry Letters

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

Singlet oxygen generation as a major cause for parasitic reactions during cycling of aprotic lithium–oxygen batteries

(2017) Nika Mahne et al.   Nature Energy

Redox-Flow Batteries: From Metals to Organic Redox-Active Materials

(2016) Jan Winsberg et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

Promoting solution phase discharge in Li–O2 batteries containing weakly solvating electrolyte solutions

(2016) Xiangwen Gao et al.   NATURE MATERIALS

Critical review of state of health estimation methods of Li-ion batteries for real applications

(2016) M. Berecibar et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Response to Comment on "Cycling Li-O2 batteries via LiOH formation and decomposition"

(2016) T. Liu et al.   SCIENCE

The FAIR Guiding Principles for scientific data management and stewardship

(2016) Mark D. Wilkinson et al.   Scientific Data

Autonomy in materials research: a case study in carbon nanotube growth

(2016) Pavel Nikolaev et al.   npj Computational Materials

Biomimetic Self-Healing

(2015) Charles E. Diesendruck et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures

(2015) Ziqin Rong et al.   CHEMISTRY OF MATERIALS

Analytical Detection of Polysulfides in the Presence of Adsorption Additives by Operando X-ray Absorption Spectroscopy

(2015) Robert Dominko et al.   Journal of Physical Chemistry C

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

(2015) Lei Cheng et al.   Journal of Physical Chemistry Letters

Towards a calcium-based rechargeable battery

(2015) A. Ponrouch et al.   NATURE MATERIALS

Design principles for solid-state lithium superionic conductors

(2015) Yan Wang et al.   NATURE MATERIALS

Biomaterials for Bone Regenerative Engineering

(2015) Xiaohua Yu et al.   Advanced Healthcare Materials

On Pixel-Wise Explanations for Non-Linear Classifier Decisions by Layer-Wise Relevance Propagation

(2015) Sebastian Bach et al.   PLoS One

Towards greener and more sustainable batteries for electrical energy storage

(2014) D. Larcher et al.   Nature Chemistry

Solvating additives drive solution-mediated electrochemistry and enhance toroid growth in non-aqueous Li–O2 batteries

(2014) Nagaphani B. Aetukuri et al.   Nature Chemistry

Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries

(2014) J. Lee et al.   SCIENCE

Li-S Battery Analyzed by UV/Vis in Operando Mode

(2013) Manu U. M. Patel et al.   ChemSusChem

A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections

(2013) Tobias Morawietz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Li-Ion Rechargeable Battery: A Perspective

(2013) John B. Goodenough et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Charging a Li–O2 battery using a redox mediator

(2013) Yuhui Chen et al.   Nature Chemistry

On representing chemical environments

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

Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials

(2011) Shyue Ping Ong et al.   Energy & Environmental Science

Interfacing electrolytes with electrodes in Li ion batteries

(2011) Kang Xu et al.   JOURNAL OF MATERIALS CHEMISTRY

Electrical Energy Storage for the Grid: A Battery of Choices

(2011) B. Dunn et al.   SCIENCE

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

(2010) J. S. Hummelshøj et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion-Induced Stress, Interfacial Charge Transfer, and Criteria for Avoiding Crack Initiation of Electrode Particles

(2010) Yang-Tse Cheng et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Particle Size Dependence of the Ionic Diffusivity

(2010) Rahul Malik et al.   NANO LETTERS

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

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

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Rapid identification of structural phases in combinatorial thin-film libraries using x-ray diffraction and non-negative matrix factorization

(2009) C. J. Long et al.   REVIEW OF SCIENTIFIC INSTRUMENTS