A Computational Protocol Combining DFT and Cheminformatics for Prediction of pH-Dependent Redox Potentials

Screening Viologen Derivatives for Neutral Aqueous Organic Redox Flow Batteries

(2020) Yahua Liu et al.   ChemSusChem

Double hybrid DFT calculations with Slater type orbitals

(2020) Arno Förster et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations

(2020) Pierpaolo Morgante et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Molecular modeling of organic redox‐active battery materials

(2020) Rocco Peter Fornari et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Experimental Validation of a Computational Screening Approach to Predict Redox Potentials for a Diverse Variety of Redox-Active Organic Molecules

(2020) Alexandra R. McNeill et al.   Journal of Physical Chemistry C

Tuning the Performance of Aqueous Organic Redox Flow Batteries via First-Principles Calculations

(2020) Junting Yu et al.   Journal of Physical Chemistry Letters

A Mixed Quantum Chemistry/Machine Learning Approach for the Fast and Accurate Prediction of Biochemical Redox Potentials and Its Large-Scale Application to 315 000 Redox Reactions

(2019) Adrian Jinich et al.   ACS Central Science

Molecular Engineering of an Alkaline Naphthoquinone Flow Battery

(2019) Liuchuan Tong et al.   ACS Energy Letters

Computational Study of 3d Metals and Their Influence on the Acidity of Methane C–H Bonds

(2019) Christopher X. Zhou et al.   ACS Omega

Flow Batteries: Alkaline Benzoquinone Aqueous Flow Battery for Large-Scale Storage of Electrical Energy (Adv. Energy Mater. 8/2018)

(2018) Zhengjin Yang et al.   Advanced Energy Materials

Quantum chemistry reveals thermodynamic principles of redox biochemistry

(2018) Adrian Jinich et al.   PLoS Computational Biology

Explicit treatment of hydrogen bonds in the universal force field: Validation and application for metal-organic frameworks, hydrates, and host-guest complexes

(2017) Damien E. Coupry et al.   JOURNAL OF CHEMICAL PHYSICS

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

(2017) Stefan Grimme et al.   Journal of Chemical Theory and Computation

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

Differential pH as a method for increasing cell potential in organic aqueous flow batteries

(2017) Amirreza Khataee et al.   Journal of Materials Chemistry A

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

(2016) Yeni Moon et al.   CURRENT APPLIED PHYSICS

Implementation of the SM12 Solvation Model into ADF and Comparison with COSMO

(2016) Craig A. Peeples et al.   Journal of Chemical Theory and Computation

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

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

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

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

(2015) Junming Ho   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2015) Süleyman Er et al.   Chemical Science

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

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

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

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

Bringing the MMFF force field to the RDKit: implementation and validation

(2014) Paolo Tosco et al.   Journal of Cheminformatics

The stabilizing role of intramolecular hydrogen bonding in disubstituted hydroxy-quinones

(2013) Georgina Armendáriz-Vidales et al.   ELECTROCHIMICA ACTA

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents

(2009) Cory C. Pye et al.   CANADIAN JOURNAL OF CHEMISTRY

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

(2008) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY B