Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.

• Approximating constant potential DFT with canonical DFT and electrostatic corrections 

  Domínguez-Flores, Fabiola; Melander, Marko M. (AIP Publishing, 2023)

  The complexity of electrochemical interfaces has led to the development of several approximate density functional theory (DFT)-based schemes to study reaction thermodynamics and kinetics as a function of electrode potential. ...

• Azoniafluorenones : A New Family of Two‐Electron Storage Electrolytes for Sustainable Near‐Neutral pH Aqueous Organic Flow Battery 

  Artault, Maxime; Gonzalez, Gabriel; Damlin, Pia; Toivola, Juho; Mailman, Aaron; Hannonen, Jenna; Pihko, Petri M.; Peljo, Pekka (Wiley-VCH, 2024)

  Fluorenones are suitable candidates for negolytes in flow batteries, as they demonstrate the ability to store 2 electrons, and can achieve reversibility, solubility, and stability with appropriate molecular design. However, ...

• Frozen or dynamic? : An atomistic simulation perspective on the timescales of electrochemical reactions 

  Melander, Marko M. (Elsevier BV, 2023)

  Electrochemical systems span a wide range of timescales, and several recent works have put forth the idea that the reaction environment should remain frozen and out of equilibrium during electrochemical electron or proton ...

• Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians 

  Melander, Marko M. (Elsevier, 2021)

  The unique feature of electrochemistry is the ability to control reaction thermodynamics and kinetics by the application of electrode potential. Recently, theoretical methods and computational approaches within the grand ...

• In‐Operando Lithium‐Ion Transport Tracking in an All‐Solid‐State Battery 

  Kobayashi, Takane; Ohnishi, Tsuyoshi; Osawa, Takahiro; Pratt, Andrew; Tear, Steve; Shimoda, Susumu; Baba, Hidetada; Laitinen, Mikko; Sajavaara, Timo (Wiley, 2022)

  An all-solid-state battery is a secondary battery that is charged and discharged by the transport of lithium ions between positive and negative electrodes. To fully realize the significant benefits of this battery technology, ...