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Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage

Scientific reports, 2020-12, Vol.10 (1), p.22149-22149, Article 22149

2020

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Data-Driven Discovery of Intrinsic Direct-Gap 2D Materials as Potential Photocatalysts for Efficient Water Splitting

ACS catalysis, 2024-02, Vol.14 (3), p.1336-1350

2024

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AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds

Scientific data, 2019-08, Vol.6 (1), p.143-8, Article 143

2019

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DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage

Journal of physical chemistry. C, 2009-10, Vol.113 (43), p.18962-18967

2009

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Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study

International journal of hydrogen energy, 2019-06, Vol.44 (31), p.16803-16810

2019

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A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage

Scientific reports, 2021-02, Vol.11 (1), p.4089-4089, Article 4089

2021

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

Chemical science (Cambridge), 2015-01, Vol.6 (2), p.885-893

2015

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ML-Aided Computational Screening of 2D Materials for Photocatalytic Water Splitting

The journal of physical chemistry letters, 2024-05, Vol.15 (18), p.4983-4991

2024

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A metal-free organic-inorganic aqueous flow battery

Nature (London), 2014-01, Vol.505 (7482), p.195-198

2014

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Empowering hydrogen storage properties of haeckelite monolayers via metal atom functionalization

Applied surface science, 2021-08, Vol.556, p.149709, Article 149709

2021

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High Electrical Conductivity in Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2, a Semiconducting Metal–Organic Graphene Analogue

Journal of the American Chemical Society, 2014-06, Vol.136 (25), p.8859-8862

2014

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High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes

The journal of physical chemistry letters, 2021-05, Vol.12 (17), p.4160-4165

2021

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RedDB, a computational database of electroactive molecules for aqueous redox flow batteries

Scientific data, 2022-11, Vol.9 (1), p.718-718, Article 718

2022

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Polymer Vesicles with Integrated Photothermal Responsiveness

Journal of the American Chemical Society, 2023-09, Vol.145 (36), p.20073-20080

2023

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Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

Energy & environmental science, 2014, Vol.7 (2), p.698-704

2014

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Effects of alloying elements (Al, Mn, Ru) on desorption plateau pressures of vanadium hydrides: An experimental and first-principles study

International journal of hydrogen energy, 2018-11, Vol.43 (46), p.21441-21450

2018

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An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery

npj computational materials, 2020-07, Vol.6 (1), Article 106

2020

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Preferential oxidation of CO in H2 on Cu and Cu/CeOx catalysts studied by in situ UV–Vis and mass spectrometry and DFT

Journal of catalysis, 2018-01, Vol.357, p.176-187

2018

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

Batteries (Basel), 2021-12, Vol.7 (4), p.71

2021

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Pushing the limits of solubility prediction via quality-oriented data selection

iScience, 2021-01, Vol.24 (1), p.101961-101961, Article 101961

2021

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Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D2 on Cu(211)

The journal of physical chemistry letters, 2018-01, Vol.9 (1), p.170-175

2018

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RedPred, a machine learning model for the prediction of redox reaction energies of the aqueous organic electrolytes

Artificial intelligence chemistry, 2024-06, Vol.2 (1), p.100064, Article 100064

2024

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Surface charging activated mechanism change: A computational study of O, CO, and CO2 interactions on Ag electrodes

Journal of energy chemistry, 2020-11, Vol.50, p.307-313

2020

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Discovery of aza-aromatic anolytes for aqueous redox flow batteries via high-throughput screening

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-10, Vol.10 (41), p.22214-22227

2022

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Tunable hydrogen storage in magnesium–transition metal compounds: First-principles calculations

Physical review. B, Condensed matter and materials physics, 2009-01, Vol.79 (2), Article 024105

2009

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Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage

Data-Driven Discovery of Intrinsic Direct-Gap 2D Materials as Potential Photocatalysts for Efficient Water Splitting

AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds

DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage

Hydrogen storage properties of Li-decorated B2S monolayers: A DFT study

A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage

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

ML-Aided Computational Screening of 2D Materials for Photocatalytic Water Splitting

A metal-free organic-inorganic aqueous flow battery

Empowering hydrogen storage properties of haeckelite monolayers via metal atom functionalization

High Electrical Conductivity in Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2, a Semiconducting Metal–Organic Graphene Analogue

High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes

RedDB, a computational database of electroactive molecules for aqueous redox flow batteries

Polymer Vesicles with Integrated Photothermal Responsiveness

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

Effects of alloying elements (Al, Mn, Ru) on desorption plateau pressures of vanadium hydrides: An experimental and first-principles study

An artificial intelligence-aided virtual screening recipe for two-dimensional materials discovery

Preferential oxidation of CO in H2 on Cu and Cu/CeOx catalysts studied by in situ UV–Vis and mass spectrometry and DFT

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

Pushing the limits of solubility prediction via quality-oriented data selection

Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D2 on Cu(211)

RedPred, a machine learning model for the prediction of redox reaction energies of the aqueous organic electrolytes

Surface charging activated mechanism change: A computational study of O, CO, and CO2 interactions on Ag electrodes

Discovery of aza-aromatic anolytes for aqueous redox flow batteries via high-throughput screening

Tunable hydrogen storage in magnesium–transition metal compounds: First-principles calculations

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