Search Results - "Khetan, Abhishek"

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

“…Quinones are one of the most promising and widely investigated classes of redox active materials for organic aqueous redox flow batteries. However,…”
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Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage by Zhang, Qi, Khetan, Abhishek, Er, Süleyman

“…High-throughput computational screening (HTCS) is a powerful approach for the rational and time-efficient design of electroactive compounds. The effectiveness…”
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AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds by Sorkun, Murat Cihan, Khetan, Abhishek, Er, Süleyman

“…Water is a ubiquitous solvent in chemistry and life. It is therefore no surprise that the aqueous solubility of compounds has a key role in various domains,…”
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Trade-Offs in Capacity and Rechargeability in Nonaqueous Li–O2 Batteries: Solution-Driven Growth versus Nucleophilic Stability by Khetan, Abhishek, Luntz, Alan, Viswanathan, Venkatasubramanian

“…The development of high-capacity rechargeable Li–O2 batteries requires the identification of stable solvents that can promote a solution-based discharge…”
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Enhancing electrochemical intermediate solvation through electrolyte anion selection to increase nonaqueous Li–O₂ battery capacity by Burke, Colin M., Pande, Vikram, Khetan, Abhishek, Viswanathan, Venkatasubramanian, McCloskey, Bryan D.

“…Among the “beyond Li-ion” battery chemistries, nonaqueous Li–O₂ batteries have the highest theoretical specific energy and, as a result, have attracted…”
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A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage by Zhang, Qi, Khetan, Abhishek, Er, Süleyman

“…Alloxazines are a promising class of organic electroactive compounds for application in aqueous redox flow batteries (ARFBs), whose redox properties need to be…”
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Experimental and Theoretical Understanding of Nitrogen-Doping-Induced Strong Metal–Support Interactions in Pd/TiO2 Catalysts for Nitrobenzene Hydrogenation by Chen, Peirong, Khetan, Abhishek, Yang, Fengkai, Migunov, Vadim, Weide, Philipp, Stürmer, Sascha P, Guo, Penghu, Kähler, Kevin, Xia, Wei, Mayer, Joachim, Pitsch, Heinz, Simon, Ulrich, Muhler, Martin

“…By doping the TiO2 support with nitrogen, strong metal–support interactions (SMSI) in Pd/TiO2 catalysts can be tailored to obtain high-performance supported Pd…”
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Evidence of Porphyrin-Like Structures in Natural Melanin Pigments Using Electrochemical Fingerprinting by Kim, Young Jo, Khetan, Abhishek, Wu, Wei, Chun, Sang-Eun, Viswanathan, Venkatasubramanian, Whitacre, Jay F., Bettinger, Christopher J.

“…Eumelanins are extended heterogeneous biopolymers composed of molecular subunits with ambiguous macromolecular topology. Here, an electrochemical…”
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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 by Khetan, Abhishek, Arjmandi, Hamid R, Pande, Vikram, Pitsch, Heinz, Viswanathan, Venkatasubramanian

“…A precise understanding of solvation is essential for rational search and design of electrolytes that can meet the performance demands in Li-ion and beyond…”
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RedDB, a computational database of electroactive molecules for aqueous redox flow batteries by Sorkun, Elif, Zhang, Qi, Khetan, Abhishek, Sorkun, Murat Cihan, Er, Süleyman

“…An increasing number of electroactive compounds have recently been explored for their use in high-performance redox flow batteries for grid-scale energy…”
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Evaluation of Computational Chemistry Methods for Predicting Redox Potentials of Quinone-Based Cathodes for Li-Ion Batteries by Zhou, Xuan, Khetan, Abhishek, Er, Süleyman

“…High-throughput computational screening (HTCS) is an effective tool to accelerate the discovery of active materials for Li-ion batteries. For the evaluation of…”
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Elucidation and Comparison of the Effect of LiTFSI and LiNO3 Salts on Discharge Chemistry in Nonaqueous Li–O2 Batteries by Iliksu, Merve, Khetan, Abhishek, Yang, Shuo, Simon, Ulrich, Pitsch, Heinz, Sauer, Dirk Uwe

“…The role of lithium salts in determining the discharge capacity of Li–O2 batteries has been highlighted in several recent studies; however, questions…”
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Deactivation reactions on a commercial lean nox-trap - Effect of hydrocarbon nature, concentration and operation temperature by Simböck, Johannes, Khetan, Abhishek, Pegios, Nikolaos, Iskandar, Riza, Schwedt, Alexander, Harmsen, Jan M.A., Weirich, Thomas E., Pitsch, Heinz, Palkovits, Regina

“…[Display omitted] •Adsorbed and stored O species on LNT initially delay deactivation.•C2H2 strongly adsorbs (DFT) and causes coking via reforming…”
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Electrochemical and Electronic Charge Transport Properties of Ni-Doped LiMn₂O₄ Spinel Obtained from Polyol-Mediated Synthesis by Yang, Shuo, Schmidt, Dirk Oliver, Khetan, Abhishek, Schrader, Felix, Jakobi, Simon, Homberger, Melanie, Noyong, Michael, Paulus, Anja, Kungl, Hans, Eichel, Rüdiger-Albert, Pitsch, Heinz, Simon, Ulrich

“…LiNi Mn O₄ (LNMO) spinel has been extensively investigated as one of the most promising high-voltage cathode candidates for lithium-ion batteries. The…”
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First principles energetic span analysis of the activity of transition metal catalysts for N2O decomposition: The reversal of descriptor roles in the presence of NO by Yadav, Gunjana, Khetan, Abhishek

“…The utilization of NH3 combustion faces a significant hurdle in mitigating N2O emissions, a potent greenhouse gas. Current deNOx technologies struggle to…”
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Trade-Offs in Capacity and Rechargeability in Nonaqueous Li–O 2 Batteries: Solution-Driven Growth versus Nucleophilic Stability by Khetan, Abhishek, Luntz, Alan, Viswanathan, Venkatasubramanian

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Enhancing electrochemical intermediate solvation through electrolyte anion selection to increase nonaqueous Li–O 2 battery capacity by Burke, Colin M., Pande, Vikram, Khetan, Abhishek, Viswanathan, Venkatasubramanian, McCloskey, Bryan D.

“…Significance The Li–air battery has attracted significant interest as a potential high-energy alternative to Li-ion batteries. However, the battery discharge…”
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Solvent Degradation in Nonaqueous Li‑O2 Batteries: Oxidative Stability versus H‑Abstraction by Khetan, Abhishek, Pitsch, Heinz, Viswanathan, Venkatasubramanian

“…Developing rechargeable Li-O2 batteries hinges on identifying stable solvents resistant to decomposition. Here, we focus on solvent stability against…”
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Solvent Degradation in Nonaqueous Li-O 2 Batteries: Oxidative Stability versus H-Abstraction by Khetan, Abhishek, Pitsch, Heinz, Viswanathan, Venkatasubramanian

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Identifying Descriptors for Solvent Stability in Nonaqueous Li–O 2 Batteries by Khetan, Abhishek, Pitsch, Heinz, Viswanathan, Venkatasubramanian

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