Samankaltainen aineisto
Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.
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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 ... -
Insight into a novel cobalt complex with promising electric energy stocker properties : A combined DFT and experimental study
Makhlouf, Jawher; Ahsin, Atazaz; El Bakri, Youness; Valkonen, Arto; Al-Salahi, Rashad; Smirani, Wajda (Elsevier, 2023)A new [Co(SCN)4]·2(C5H14N2)·2(CNS), synthesized from a thiocyanic cobalt precursor and homopiperazinium organic cation in EtOH under hot and basic conditions. X-ray diffraction DATA showed that the compound is composed of ... -
Theoretical advances in understanding the active site microenvironment toward the electrocatalytic nitrogen reduction reaction in aqueous media
Wu, Tongwei; Melander, Marko M.; Honkala, Karoliina (Elsevier, 2023)The electrocatalytic nitrogen reduction reaction (eNRR) in aqueous media has received substantial attention because it enables the direct conversion of N2 to NH3 under benign conditions. There are, however, many factors ... -
2023 Roadmap on molecular modelling of electrochemical energy materials
Zhang, Chao; Cheng, Jun; Chen, Yiming; Chan, Maria K. Y.; Cai, Qiong; Carvalho, Rodrigo P.; Marchiori, Cleber F. N.; Brandell, Daniel; Araujo, C. Moyses; Chen, Ming; Ji, Xiangyu; Feng, Guang; Goloviznina, Kateryna; Serva, Alessandra; Salanne, Mathieu; Mandai, Toshihiko; Hosaka, Tomooki; Alhanash, Mirna; Johansson, Patrik; Qiu, Yun-Ze; Xiao, Hai; Eikerling, Michael; Jinnouchi, Ryosuke; Melander, Marko M.; Kastlunger, Georg; Bouzid, Assil; Pasquarello, Alfredo; Shin, Seung-Jae; Kim, Minho M.; Kim, Hyungjun; Schwarz, Kathleen; Sundararaman, Ravishankar (IOP Publishing, 2023)New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and ... -
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 ...
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