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High-Throughput Virtual Screening of Quinones for Aqueous Redox Flow Batteries: Status and Perspectives

Batteries (Basel), 2023-01, Vol.9 (1), p.24

Khetan, Abhishek

2023

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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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Trade-Offs in Capacity and Rechargeability in Nonaqueous Li–O2 Batteries: Solution-Driven Growth versus Nucleophilic Stability

The journal of physical chemistry letters, 2015-04, Vol.6 (7), p.1254-1259

2015

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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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Enhancing electrochemical intermediate solvation through electrolyte anion selection to increase nonaqueous Li–O₂ battery capacity

Proceedings of the National Academy of Sciences - PNAS, 2015-07, Vol.112 (30), p.9293-9298

2015

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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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Experimental and Theoretical Understanding of Nitrogen-Doping-Induced Strong Metal–Support Interactions in Pd/TiO2 Catalysts for Nitrobenzene Hydrogenation

ACS catalysis, 2017-02, Vol.7 (2), p.1197-1206

2017

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Evidence of Porphyrin-Like Structures in Natural Melanin Pigments Using Electrochemical Fingerprinting

Advanced materials (Weinheim), 2016-04, Vol.28 (16), p.3173-3180

2016

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Understanding Ion Pairing in High-Salt Concentration Electrolytes Using Classical Molecular Dynamics Simulations and Its Implications for Nonaqueous Li–O2 Batteries

Journal of physical chemistry. C, 2018-04, Vol.122 (15), p.8094-8101

2018

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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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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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Elucidation and Comparison of the Effect of LiTFSI and LiNO3 Salts on Discharge Chemistry in Nonaqueous Li–O2 Batteries

ACS applied materials & interfaces, 2017-06, Vol.9 (22), p.19319-19325

2017

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Deactivation reactions on a commercial lean nox-trap - Effect of hydrocarbon nature, concentration and operation temperature

Applied catalysis. A, General, 2019-09, Vol.585, p.117178, Article 117178

2019

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Electrochemical and Electronic Charge Transport Properties of Ni-Doped LiMn₂O₄ Spinel Obtained from Polyol-Mediated Synthesis

Materials, 2018-05, Vol.11 (5), p.806

2018

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Trade-Offs in Capacity and Rechargeability in Nonaqueous Li–O 2 Batteries: Solution-Driven Growth versus Nucleophilic Stability

The journal of physical chemistry letters, 2015-04, Vol.6 (7), p.1254-1259

2015

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Enhancing electrochemical intermediate solvation through electrolyte anion selection to increase nonaqueous Li–O 2 battery capacity

Proceedings of the National Academy of Sciences - PNAS, 2015-07, Vol.112 (30), p.9293-9298

2015

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Solvent Degradation in Nonaqueous Li‑O2 Batteries: Oxidative Stability versus H‑Abstraction

The journal of physical chemistry letters, 2014-07, Vol.5 (14), p.2419-2424

2014

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Solvent Degradation in Nonaqueous Li-O 2 Batteries: Oxidative Stability versus H-Abstraction

The journal of physical chemistry letters, 2014-07, Vol.5 (14), p.2419-2424

2014

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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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Identifying Descriptors for Solvent Stability in Nonaqueous Li–O 2 Batteries

The journal of physical chemistry letters, 2014-04, Vol.5 (8), p.1318-1323

2014

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

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-10, Vol.1 (41), p.22214-22227

2022

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Mechanistic understanding of Cu-CHA catalyst as sensor for direct NH 3 -SCR monitoring: the role of Cu mobility

ACS applied materials & interfaces, 2019-02, Vol.11 (8), p.8097-8105

2019

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Revealing the Formation and Reactivity of Cage-Confined Cu Pairs in Catalytic NO x Reduction over Cu-SSZ-13 Zeolites by In Situ UV–Vis Spectroscopy and Time-Dependent DFT Calculation

Environmental science & technology, 2023-08, Vol.57 (33), p.12465-12475

2023

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Mechanistic Understanding of Cu-CHA Catalyst as Sensor for Direct NH3‑SCR Monitoring: The Role of Cu Mobility

ACS applied materials & interfaces, 2019-02, Vol.11 (8), p.8097-8105

2019

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Lithium Peroxide Growth in Li–O 2 Batteries via Chemical Disproportionation and Electrochemical Mechanisms: A Potential-Dependent Ab Initio Study with Implicit Solvation

Journal of physical chemistry. C, 2021-01, Vol.125 (1), p.436-445

2021

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High-Throughput Virtual Screening of Quinones for Aqueous Redox Flow Batteries: Status and Perspectives

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

Trade-Offs in Capacity and Rechargeability in Nonaqueous Li–O2 Batteries: Solution-Driven Growth versus Nucleophilic Stability

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

Enhancing electrochemical intermediate solvation through electrolyte anion selection to increase nonaqueous Li–O₂ battery capacity

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

Experimental and Theoretical Understanding of Nitrogen-Doping-Induced Strong Metal–Support Interactions in Pd/TiO2 Catalysts for Nitrobenzene Hydrogenation

Evidence of Porphyrin-Like Structures in Natural Melanin Pigments Using Electrochemical Fingerprinting

Understanding Ion Pairing in High-Salt Concentration Electrolytes Using Classical Molecular Dynamics Simulations and Its Implications for Nonaqueous Li–O2 Batteries

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

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

Elucidation and Comparison of the Effect of LiTFSI and LiNO3 Salts on Discharge Chemistry in Nonaqueous Li–O2 Batteries

Deactivation reactions on a commercial lean nox-trap - Effect of hydrocarbon nature, concentration and operation temperature

Electrochemical and Electronic Charge Transport Properties of Ni-Doped LiMn₂O₄ Spinel Obtained from Polyol-Mediated Synthesis

Trade-Offs in Capacity and Rechargeability in Nonaqueous Li–O 2 Batteries: Solution-Driven Growth versus Nucleophilic Stability

Enhancing electrochemical intermediate solvation through electrolyte anion selection to increase nonaqueous Li–O 2 battery capacity

Solvent Degradation in Nonaqueous Li‑O2 Batteries: Oxidative Stability versus H‑Abstraction

Solvent Degradation in Nonaqueous Li-O 2 Batteries: Oxidative Stability versus H-Abstraction

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

Identifying Descriptors for Solvent Stability in Nonaqueous Li–O 2 Batteries

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

Mechanistic understanding of Cu-CHA catalyst as sensor for direct NH 3 -SCR monitoring: the role of Cu mobility

Revealing the Formation and Reactivity of Cage-Confined Cu Pairs in Catalytic NO x Reduction over Cu-SSZ-13 Zeolites by In Situ UV–Vis Spectroscopy and Time-Dependent DFT Calculation

Mechanistic Understanding of Cu-CHA Catalyst as Sensor for Direct NH3‑SCR Monitoring: The Role of Cu Mobility

Lithium Peroxide Growth in Li–O 2 Batteries via Chemical Disproportionation and Electrochemical Mechanisms: A Potential-Dependent Ab Initio Study with Implicit Solvation

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