Molecular modeling of organic redox‐active battery materials

Tuning the electrochemical properties of organic battery cathode materials: Insights from evolutionary algorithm DFT calculations

(2020) Rodrigo P. Carvalho et al.   ChemSusChem

Molecular Design Strategy for High‐Redox‐Potential and Poorly Soluble n‐Type Phenazine Derivatives as Cathode Materials for Lithium Batteries

(2020) Licheng Miao et al.   ChemSusChem

First-Principle Insights Into Molecular Design for High-Voltage Organic Electrode Materials for Mg Based Batteries

(2020) Johann Lüder et al.   Frontiers in Chemistry

Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective

(2020) Sergei Manzhos   MOLECULES

Covalent–Organic Frameworks: Advanced Organic Electrode Materials for Rechargeable Batteries

(2020) Tao Sun et al.   Advanced Energy Materials

Experimental and theoretical studies of trisodium-1,3,5- benzene tricarboxylate as a low voltage anode material for sodium ion batteries

(2019) Palani Balaya et al.   Energy Technology

Predicting Structure and Electrochemistry of Dilithium Thiophene-2,5-Dicarboxylate Electrodes by Density Functional Theory and Evolutionary Algorithms

(2019) Cleber F. N. Marchiori et al.   Journal of Physical Chemistry C

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

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

Lithium Attachment to C60 and Nitrogen- and Boron-Doped C60: A Mechanistic Study

(2019) Yingqian Chen et al.   Materials

Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers

(2019) Rocco P. Fornari et al.   CHEMISTRY-A EUROPEAN JOURNAL

Hybrid discrete‐continuum solvation methods

(2019) Josefredo R. Pliego et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Machine Learning-Guided Approach for Studying Solvation Environments

(2019) Yasemin Basdogan et al.   Journal of Chemical Theory and Computation

Molecular engineering of organic electroactive materials for redox flow batteries

(2018) Yu Ding et al.   CHEMICAL SOCIETY REVIEWS

Polyaniline and CN-functionalized polyaniline as organic cathodes for lithium and sodium ion batteries: a combined molecular dynamics and density functional tight binding study in solid state

(2018) Yingqian Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries

(2018) Amitava Banerjee et al.   Nano Energy

A Sulfonate-Functionalized Viologen Enabling Neutral Cation Exchange, Aqueous Organic Redox Flow Batteries toward Renewable Energy Storage

(2018) Camden DeBruler et al.   ACS Energy Letters

How to make continuum solvation incredibly fast in a few simple steps: A practical guide to the domain decomposition paradigm for the conductor-like screening model

(2018) Benjamin Stamm et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Charged-cell periodic DFT simulations via an impurity model based on density embedding: Application to the ionization potential of liquid water

(2018) Johannes Tölle et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Coding solvation: challenges and opportunities

(2018) Luca Frediani et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Continuum embeddings in condensed-matter simulations

(2018) Oliviero Andreussi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models

(2018) Fang Liu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Multistep Explicit Solvation Protocol for Calculation of Redox Potentials

(2018) Cody M. Sterling et al.   Journal of Chemical Theory and Computation

Exploration of Reaction Pathways and Chemical Transformation Networks

(2018) Gregor N. Simm et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Handling Complexity of Semisolid Redox Flow Battery Operation Principles through Mechanistic Simulations

(2018) Garima Shukla et al.   Journal of Physical Chemistry C

Design Strategies toward Enhancing the Performance of Organic Electrode Materials in Metal-Ion Batteries

(2018) Yong Lu et al.   Chem

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

Divulging the Hidden Capacity and Sodiation Kinetics of NaxC6Cl4O2: A High Voltage Organic Cathode for Sodium Rechargeable Batteries

(2017) Rafael B. Araujo et al.   Journal of Physical Chemistry C

Recent developments in organic redox flow batteries: A critical review

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

Assessing the electrochemical properties of polypyridine and polythiophene for prospective applications in sustainable organic batteries

(2017) Rafael B. Araujo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding doping strategies in the design of organic electrode materials for Li and Na ion batteries: an electronic structure perspective

(2017) Johann Lüder et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge and Discharge Processes and Sodium Storage in Disodium Pyridine-2,5-Dicarboxylate Anode-Insights from Experiments and Theory

(2017) Harihara Padhy et al.   Advanced Energy Materials

Alkaline Benzoquinone Aqueous Flow Battery for Large-Scale Storage of Electrical Energy

(2017) Zhengjin Yang et al.   Advanced Energy Materials

Insights into the one-electron reduction behavior of tetrachloro-o-benzoquinone: a DFT and molecular dynamics study

(2017) Chao Guo et al.   RSC Advances

Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application

(2017) Rafael B. Araujo et al.   Journal of Materials Chemistry A

Materials and Systems for Organic Redox Flow Batteries: Status and Challenges

(2017) Xiaoliang Wei et al.   ACS Energy Letters

Designer Two-Electron Storage Viologen Anolyte Materials for Neutral Aqueous Organic Redox Flow Batteries

(2017) Camden DeBruler et al.   Chem

An Aqueous Redox-Flow Battery with High Capacity and Power: The TEMPTMA/MV System

(2016) Tobias Janoschka et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Polymer-Based Organic Batteries

(2016) Simon Muench et al.   CHEMICAL REVIEWS

The rise of organic electrode materials for energy storage

(2016) Tyler B. Schon et al.   CHEMICAL SOCIETY REVIEWS

Superlithiation of Organic Electrode Materials: The Case of Dilithium Benzenedipropiolate

(2016) Stéven Renault et al.   CHEMISTRY OF MATERIALS

Relationship between Electron Affinity and Half-Wave Reduction Potential: A Theoretical Study on Cyclic Electron-Acceptor Compounds

(2016) Joaquín Calbo et al.   CHEMPHYSCHEM

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

(2016) Connie W. Gao et al.   COMPUTER PHYSICS COMMUNICATIONS

Computational screening of organic molecules as redox active species in redox flow batteries

(2016) Yeni Moon et al.   CURRENT APPLIED PHYSICS

Crystal structure predictions of Na x C 6 O 6 for sodium-ion batteries: First-principles calculations with an evolutionary algorithm

(2016) Tomoki Yamashita et al.   ELECTROCHIMICA ACTA

Adiabatic Approximation in Explicit Solvent Models of RedOx Chemistry

(2016) Valérie Vaissier et al.   Journal of Chemical Theory and Computation

Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches

(2016) Miho Isegawa et al.   Journal of Chemical Theory and Computation

Density Functional Theory Calculation of pKa’s of Thiols in Aqueous Solution Using Explicit Water Molecules and the Polarizable Continuum Model

(2016) Bishnu Thapa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulation Study of Solvent and State of Charge Effects on Solid-Phase Structure and Counterion Binding in a Nitroxide Radical Containing Polymer Energy Storage Material

(2016) Travis W. Kemper et al.   Journal of Physical Chemistry C

Achieving Accurate Reduction Potential Predictions for Anthraquinones in Water and Aprotic Solvents: Effects of Inter- and Intramolecular H-Bonding and Ion Pairing

(2016) Hyungjun Kim et al.   Journal of Physical Chemistry C

Voltage and capacity control of polyaniline based organic cathodes: An ab initio study

(2016) Yingqian Chen et al.   JOURNAL OF POWER SOURCES

Quinone 1 e– and 2 e–/2 H+ Reduction Potentials: Identification and Analysis of Deviations from Systematic Scaling Relationships

(2016) Mioy T. Huynh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

(2016) Luis Domingo et al.   MOLECULES

A computational study of lithium interaction with tetracyanoethylene (TCNE) and tetracyaniquinodimethane (TCNQ) molecules

(2016) Yingqian Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Playing with isomerism and N substitution in pentalenedione derivatives for organic electrode batteries: how high are the stakes?

(2016) Daniele Tomerini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A comparative computational study of lithium and sodium insertion into van der Waals and covalent tetracyanoethylene (TCNE)-based crystals as promising materials for organic lithium and sodium ion batteries

(2016) Y. Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anthraquinone Derivatives in Aqueous Flow Batteries

(2016) Michael R. Gerhardt et al.   Advanced Energy Materials

Computational electrochemistry study of derivatives of anthraquinone and phenanthraquinone analogues: the substitution effect

(2016) Zhen Wang et al.   RSC Advances

Exploring Bio-inspired Quinone-Based Organic Redox Flow Batteries: A Combined Experimental and Computational Study

(2016) Yu Ding et al.   Chem

Organic Redox Species in Aqueous Flow Batteries: Redox Potentials, Chemical Stability and Solubility

(2016) Kristina Wedege et al.   Scientific Reports

Rapid and Efficient Redox Processes within 2D Covalent Organic Framework Thin Films

(2015) Catherine R. DeBlase et al.   ACS Nano

The Chemistry of Redox-Flow Batteries

(2015) Jens Noack et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Flow Batteries: Current Status and Trends

(2015) Grigorii L. Soloveichik   CHEMICAL REVIEWS

High Throughput Screening of Organic Electrode Materials for Lithium Battery by Theoretical Method

(2015) Shaorui Sun et al.   Journal of Physical Chemistry C

Bio-Inspired Electroactive Organic Molecules for Aqueous Redox Flow Batteries. 1. Thiophenoquinones

(2015) Sergio D. Pineda Flores et al.   Journal of Physical Chemistry C

Density of States and the Role of Energetic Disorder in Charge Transport in an Organic Radical Polymer in the Solid State

(2015) Travis W. Kemper et al.   Journal of Physical Chemistry C

Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries

(2015) Nicolas Dardenne et al.   Journal of Physical Chemistry C

Study of Lithium Migration Pathways in the Organic Electrode Materials of Li-Battery by Dispersion-Corrected Density Functional Theory

(2015) Yanhui Chen 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

On the Benefits of a Symmetric Redox Flow Battery

(2015) Rebecca A. Potash et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Lithium and sodium storage on tetracyanoethylene (TCNE) and TCNE-(doped)-graphene complexes: A computational study

(2015) Yingqian Chen et al.   MATERIALS CHEMISTRY AND PHYSICS

An aqueous, polymer-based redox-flow battery using non-corrosive, safe and low-cost materials

(2015) Tobias Janoschka et al.   NATURE

Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li+/Li redox voltage tunability and related derivatives

(2015) D. Tomerini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?

(2015) Junming Ho   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Commercial and research battery technologies for electrical energy storage applications

(2015) Jaephil Cho et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Alkaline quinone flow battery

(2015) K. Lin et al.   SCIENCE

Computational design of molecules for an all-quinone redox flow battery

(2015) Süleyman Er et al.   Chemical Science

A Total Organic Aqueous Redox Flow Battery Employing a Low Cost and Sustainable Methyl Viologen Anolyte and 4-HO-TEMPO Catholyte

(2015) Tianbiao Liu et al.   Advanced Energy Materials

TEMPO-Based Catholyte for High-Energy Density Nonaqueous Redox Flow Batteries

(2014) Xiaoliang Wei et al.   ADVANCED MATERIALS

Investigation of the Redox Chemistry of Anthraquinone Derivatives Using Density Functional Theory

(2014) Jonathan E. Bachman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Relationship between Molecular Structure and Electron Transfer in a Polymeric Nitroxyl-Radical Energy Storage Material

(2014) Travis W. Kemper et al.   Journal of Physical Chemistry C

Theoretical Studies of Carbonyl-Based Organic Molecules for Energy Storage Applications: The Heteroatom and Substituent Effect

(2014) Kenneth Hernández-Burgos et al.   Journal of Physical Chemistry C

First-Principles Study of an Ethoxycarbonyl-Based Organic Electrode Material of Lithium Battery

(2014) Yanhui Chen et al.   Journal of Physical Chemistry C

An Inexpensive Aqueous Flow Battery for Large-Scale Electrical Energy Storage Based on Water-Soluble Organic Redox Couples

(2014) Bo Yang et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

A metal-free organic–inorganic aqueous flow battery

(2014) Brian Huskinson et al.   NATURE

Computational electrochemistry: prediction of liquid-phase reduction potentials

(2014) Aleksandr V. Marenich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A dispersion-corrected DFT study on adsorption of battery active materials anthraquinone and its derivatives on monolayer graphene and h-BN

(2014) Yang-Xin Yu   Journal of Materials Chemistry A

Towards sustainable and versatile energy storage devices: an overview of organic electrode materials

(2013) Zhiping Song et al.   Energy & Environmental Science

Automated discovery of chemically reasonable elementary reaction steps

(2013) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polymers with redox properties: materials for batteries, biosensors and more

(2013) Raquel Gracia et al.   Polymer Chemistry

Li-Carboxylate Anode Structure-Property Relationships from Molecular Modeling

(2012) Stephen E. Burkhardt et al.   CHEMISTRY OF MATERIALS

A Polarizable QM/MM Explicit Solvent Model for Computational Electrochemistry in Water

(2012) Lee-Ping Wang et al.   Journal of Chemical Theory and Computation

Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes

(2012) Steven J. Konezny et al.   Journal of Physical Chemistry C

Kinetic Monte Carlo Study of Ambipolar Lithium Ion and Electron–Polaron Diffusion into Nanostructured TiO2

(2012) Jianguo Yu et al.   Journal of Physical Chemistry Letters

Organic Electrode Materials for Rechargeable Lithium Batteries

(2012) Yanliang Liang et al.   Advanced Energy Materials

Toward Flexible Polymer and Paper-Based Energy Storage Devices

(2011) Leif Nyholm et al.   ADVANCED MATERIALS

Recent Advances on Aqueous Solubility Prediction

(2011) Junmei Wang et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Electrochemical Properties of an All-Organic Redox Flow Battery Using 2,2,6,6-Tetramethyl-1-Piperidinyloxy and N-Methylphthalimide

(2011) Zhen Li et al.   ELECTROCHEMICAL AND SOLID STATE LETTERS

The predicted crystal structure of Li4C6O6, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods

(2011) Dong-Hwa Seo et al.   Energy & Environmental Science

Redox flow batteries: a review

(2011) Adam Z. Weber et al.   JOURNAL OF APPLIED ELECTROCHEMISTRY

Computational Electrochemistry Study of 16 Isoindole-4,7-diones as Candidates for Organic Cathode Materials

(2011) Christoffer Karlsson et al.   Journal of Physical Chemistry C

Accurate Estimation of the One-Electron Reduction Potentials of Various Substituted Quinones in DMSO and CH3CN

(2010) Xiao-Qing Zhu et al.   JOURNAL OF ORGANIC CHEMISTRY

Comment on the Correct Use of Continuum Solvent Models

(2010) Junming Ho et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Challenges for rechargeable batteries

(2010) J.B. Goodenough et al.   JOURNAL OF POWER SOURCES

Experimental and Theoretical Studies of Redox Reactions ofo-Chloranil in Aqueous Solution

(2009) Hamid R. Zare et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle

(2008) David S. Palmer et al.   MOLECULAR PHARMACEUTICS