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Inorganic Chemistry|January 17, 2024
Electronic Structure of Actinyls: Orbital PropertiesPaul S Bagus, Connie J Nelin, Kevin M Rosso, et al.Physical Chemistry Chemical Physics : PCCP|July 28, 2022
Ab initio modeling of H2S dissociative chemisorption on Ag(100)Vivien Ramothe, Laurent Charlet, Benjamin Gilbert, et al.The Journal of Chemical Physics|January 10, 2015
Modeling selective intergranular oxidation of binary alloysZhijie Xu, Dongsheng Li, Daniel K Schreiber, et al.Journal of Colloid and Interface Science|May 18, 2004
Reaction of hydroquinone with hematite; II. Calculated electron-transfer rates and comparison to the reductive dissolution rateAndrew G Stack, Kevin M Rosso, Dayle M A Smith, et al.Environmental Science & Technology|May 19, 2020
Citrate Controls Fe(II)-Catalyzed Transformation of Ferrihydrite by Complexation of the Labile Fe(III) IntermediateAnxu Sheng, Xiaoxu Li, Yuji Arai, et al.The Journal of Physical Chemistry. A|September 22, 2017
First-Principles Fe L2,3-Edge and O K-Edge XANES and XMCD Spectra for Iron OxidesMichel Sassi, Carolyn I Pearce, Paul S Bagus, et al.The Journal of Physical Chemistry Letters|August 12, 2015
Ab Initio Modeling of Bulk and Intragranular Diffusion in Ni AlloysVitaly Alexandrov, Maria L Sushko, Daniel K Schreiber, et al.The Journal of Chemical Physics|June 8, 2015
Multiscale model of metal alloy oxidation at grain boundariesMaria L Sushko, Vitaly Alexandrov, Daniel K Schreiber, et al.Physical Chemistry Chemical Physics : PCCP|January 27, 2018
Consequences of realistic embedding for the L2,3 edge XAS of α-Fe2O3Paul S Bagus, Connie J Nelin, Michel Sassi, et al.The Journal of Physical Chemistry. B|August 4, 2006
Electronic coupling between heme electron-transfer centers and its decay with distance depends strongly on relative orientationDayle M A Smith, Kevin M Rosso, Michel Dupuis, et al.Pageof 23