4.6 Article

Benchmarks of the density functional tight-binding method for redox, protonation and electronic properties of quinones

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

High-Energy All-Solid-State Organic-Lithium Batteries Based on Ceramic Electrolytes

Fang Hao et al.

Summary: Recent studies have highlighted the potential of organic materials in all-solid-state batteries, demonstrating a high specific energy and utilization rate in an organic-lithium battery with sulfide electrolytes. The achievement is attributed to the combination of lithium anode with high-capacity cathode material and optimization of organic cathode microstructure through cryomilling. This improvement emphasizes the importance of microstructural engineering for solid-state organic electrodes while maintaining chemical integrity.

ACS ENERGY LETTERS (2021)

Article Nanoscience & Nanotechnology

Rocking-Chair Proton Batteries with Conducting Redox Polymer Active Materials and Protic Ionic Liquid Electrolytes

Huan Wang et al.

Summary: Rechargeable batteries utilizing redox-active organic compounds are being seen as a promising energy storage technology for the future. By functionalizing redox-active groups onto conducting polymers to create conducting redox polymers (CRPs), the low conductivity and dissolution issues of redox-active compounds can be effectively addressed. Through innovative techniques such as postdeposition polymerization, high-performance CRPs have been developed and optimized to achieve theoretical capacities, resulting in the creation of an efficient all-organic proton battery with impressive capacity retention.

ACS APPLIED MATERIALS & INTERFACES (2021)

Article Chemistry, Physical

Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields

Nir Goldman et al.

Summary: A rapid-screening approach has been developed for determining systematically improvable DFTB interaction potentials that can yield transferable models for a variety of conditions. The method leverages a recent reactive molecular dynamics force field and linear combinations of Chebyshev polynomials, allowing for efficient creation of multi-center representations with minimal initial DFT calculations. The workflow has been focused on TiH2 as a model system, demonstrating its ability to produce reliable DFTB models over a broad range of thermodynamic conditions.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Chemistry, Physical

Microstructure engineering of solid-state composite cathode via solvent-assisted processing

Jibo Zhang et al.

Summary: This study increased the mass fraction of active materials in organic cathodes significantly through a solvent-assisted process, resulting in a substantial enhancement in electrode-level specific energy. By examining the unique interphase chemistry between the active materials and lithium thiophosphate, a potential-dependent reversible interphase evolution model was proposed.

JOULE (2021)

Article Electrochemistry

Evaluation of Computational Chemistry Methods for Predicting Redox Potentials of Quinone-Based Cathodes for Li-Ion Batteries

Xuan Zhou et al.

Summary: This study evaluated the effectiveness of HTCS for accelerating the discovery of active materials for Li-ion batteries, focusing on the performance of computational chemistry methods and the accuracy of descriptors for redox potentials. The LUMO energy of reactant compounds was found to be the best descriptor for predicting experimental redox potentials, contrasting with previous results for quinone redox potentials in aqueous media. Combining geometry optimization with low-level methods and energy calculation with DFT yielded accuracy comparable to full optimization with DFT, providing a useful calculation scheme for data-driven material discovery.

BATTERIES-BASEL (2021)

Article Chemistry, Multidisciplinary

A Quinone Anode for Lithium-Ion Batteries in Mild Aqueous Electrolytes

Yan Jing et al.

CHEMSUSCHEM (2020)

Article Chemistry, Physical

Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization

Nestor F. Aguirre et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Multidisciplinary Sciences

An organic/inorganic electrode-based hydronium-ion battery

Zhaowei Guo et al.

NATURE COMMUNICATIONS (2020)

Review Chemistry, Multidisciplinary

Prospects of organic electrode materials for practical lithium batteries

Yong Lu et al.

NATURE REVIEWS CHEMISTRY (2020)

Article Chemistry, Multidisciplinary

An Aqueous Conducting Redox-Polymer-Based Proton Battery that Can Withstand Rapid Constant-Voltage Charging and Sub-Zero Temperatures

Christian Strietzel et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

Review Chemistry, Multidisciplinary

Opportunities and Challenges for Organic Electrodes in Electrochemical Energy Storage

Philippe Poizot et al.

CHEMICAL REVIEWS (2020)

Article Chemistry, Physical

Quantum ESPRESSO toward the exascale

Paolo Giannozzi et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression

Chiara Panosetti et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids

Pedro Borlido et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods

Hagen Neugebauer et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

Article Chemistry, Physical

Hydroxide Ion Carrier for Proton Pumps in Bacteriorhodopsin: Primary Proton Transfer

Junichi Ono et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2020)

Article Chemistry, Physical

Adventures in DFTB: Toward an Automatic Parameterization Scheme

Glen R. Jenness et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Effect of Molecular Structure of Quinones and Carbon Electrode Surfaces on the Interfacial Electron Transfer Process

Graziela C. Sedenho et al.

ACS APPLIED ENERGY MATERIALS (2020)

Article Electrochemistry

Charge Storage Mechanism of a Quinone Polymer Electrode for Zinc-ion Batteries

Ye Zhang et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2020)

Article Chemistry, Physical

Adjusting dispersion parameters for the density-functional tight-binding description of molecular crystals

Grygoriy A. Dolgonos et al.

CHEMICAL PHYSICS LETTERS (2019)

Article Chemistry, Physical

Heterogeneous CPU plus GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems

Sarah I. Allec et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Multidisciplinary

Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations

Yoshifumi Nishimura et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)

Article Chemistry, Physical

SCC-DFTB-PIMD Method To Evaluate a Multidimensional Quantum Free-Energy Surface for a Proton-Transfer Reaction

Kento Kosugi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Physical

A high-energy quinone-based all-solid-state sodium metal battery

Xiaowei Chi et al.

NANO ENERGY (2019)

Review Chemistry, Physical

Organic quinones towards advanced electrochemical energy storage: recent advances and challenges

Cuiping Han et al.

JOURNAL OF MATERIALS CHEMISTRY A (2019)

Article Chemistry, Physical

Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries

Daniel P. Tabor et al.

JOURNAL OF MATERIALS CHEMISTRY A (2019)

Article Chemistry, Physical

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

Van Quan Vuong et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Multidisciplinary

Tailored Organic Electrode Material Compatible with Sulfide Electrolyte for Stable All-Solid-State Sodium Batteries

Xiaowei Chi et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2018)

Article Chemistry, Physical

Efficient Automatized Density-Functional Tight-Binding Parametrizations: Application to Group IV Elements

Ahmad W. Huran et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Article Chemistry, Physical

Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding

Majid Mortazavi et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Chemistry, Physical

Precision and efficiency in solid-state pseudopotential calculations

Gianluca Prandini et al.

NPJ COMPUTATIONAL MATERIALS (2018)

Review Chemistry, Physical

Positioning Organic Electrode Materials in the Battery Landscape

Yanliang Liang et al.

JOULE (2018)

Article Chemistry, Multidisciplinary

An All-Organic Proton Battery

Rikard Emanuelsson et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

Article Chemistry, Physical

Universal quinone electrodes for long cycle life aqueous rechargeable batteries

Yanliang Liang et al.

NATURE MATERIALS (2017)

Article Chemistry, Physical

Cross-conjugated oligomeric quinones for high performance organic batteries

Yan Jing et al.

NANO ENERGY (2017)

Article Materials Science, Multidisciplinary

Band structure diagram paths based on crystallography

Yoyo Hinuma et al.

COMPUTATIONAL MATERIALS SCIENCE (2017)

Review Chemistry, Multidisciplinary

The rise of organic electrode materials for energy storage

Tyler B. Schon et al.

CHEMICAL SOCIETY REVIEWS (2016)

Article Chemistry, Physical

Predicting Band Gaps with Hybrid Density Functionals

Alejandro J. Garza et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

Article Chemistry, Multidisciplinary

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

Mioy T. Huynh et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

Article Chemistry, Physical

FASP: a framework for automation of Slater-Koster file parameterization

Maicon Pierre Lourenco et al.

THEORETICAL CHEMISTRY ACCOUNTS (2016)

Review Chemistry, Physical

Quinone and its derivatives for energy harvesting and storage materials

Eun Jin Son et al.

JOURNAL OF MATERIALS CHEMISTRY A (2016)

Article Chemistry, Multidisciplinary

The Cambridge Structural Database

Colin R. Groom et al.

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)

Article Computer Science, Interdisciplinary Applications

Optimization algorithm for the generation of ONCV pseudopotentials

Martin Schlipf et al.

COMPUTER PHYSICS COMMUNICATIONS (2015)

Article Chemistry, Physical

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

Anders S. Christensen et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Multidisciplinary

Microscopic basis for kinetic gating in cytochrome c oxidase: insights from QM/MM analysis

Puja Goyal et al.

CHEMICAL SCIENCE (2015)

Article Chemistry, Physical

Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems

Maximilian Kubillus et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Review Chemistry, Multidisciplinary

Towards greener and more sustainable batteries for electrical energy storage

D. Larcher et al.

NATURE CHEMISTRY (2015)

Article Materials Science, Multidisciplinary

Pseudopotentials periodic table: From H to Pu

Andrea Dal Corso

COMPUTATIONAL MATERIALS SCIENCE (2014)

Article Computer Science, Interdisciplinary Applications

XSEDE: Accelerating Scientific Discovery

John Towns et al.

COMPUTING IN SCIENCE & ENGINEERING (2014)

Article Chemistry, Physical

Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)

Jan Gerit Brandenburg et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Editorial Material Chemistry, Multidisciplinary

Mind the gap!

Jean-Luc Bredas

MATERIALS HORIZONS (2014)

Review Chemistry, Multidisciplinary

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

Zhiping Song et al.

ENERGY & ENVIRONMENTAL SCIENCE (2013)

Article Chemistry, Physical

Parametrization and Benchmark of DFTB3 for Organic Molecules

Michael Gaus et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

Mohammad Wahiduzzaman et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Materials Science, Multidisciplinary

Optimized norm-conserving Vanderbilt pseudopotentials

D. R. Hamann

PHYSICAL REVIEW B (2013)

Article Multidisciplinary Sciences

Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase

Puja Goyal et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)

Article Chemistry, Physical

A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries

Santhanamoorthi Nachimuthu et al.

CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

SCC-DFTB Parametrization for Boron and Boranes

Bernhard Grundkoetter-Stock et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Review Chemistry, Multidisciplinary

Toward molecular models of proton pumping: Challenges, methods and relevant applications

Demian Riccardi et al.

SCIENCE CHINA-CHEMISTRY (2012)

Article Chemistry, Multidisciplinary

VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data

Koichi Momma et al.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2011)

Article Chemistry, Physical

Automated Repulsive Parametrization for the DFTB Method

Zoltan Bodrog et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Physical

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

Michael Gaus et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water

Puja Goyal et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2011)

Article Chemistry, Multidisciplinary

CHARMM General Force Field: A Force Field for Drug-Like Molecules Compatible with the CHARMM All-Atom Additive Biological Force Fields

K. Vanommeslaeghe et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)

Article Physics, Multidisciplinary

Efficient Band Gap Prediction for Solids

M. K. Y. Chan et al.

PHYSICAL REVIEW LETTERS (2010)

Review Chemistry, Multidisciplinary

CHARMM: The Biomolecular Simulation Program

B. R. Brooks et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Chemistry, Physical

Consistent van der Waals Radii for the Whole Main Group

Manjeera Mantina et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

DFTB+, a sparse matrix-based implementation of the DFTB method

B. Aradi et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

Initial steps toward automating the fitting of DFTB Erep(r)

J. M. Knaup et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Review Chemistry, Physical

A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method

PH König et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2005)

Article Chemistry, Multidisciplinary

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model

M Cossi et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)