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The Journal of Physical Chemistry. A|April 21, 2011
Comment on "New insights in the electrocatalytic proton reduction and hydrogen oxidation by bioinspired catalysts: a DFT investigation"Michel Dupuis, Shentan Chen, Simone Raugei, et al.Journal of Chemical Theory and Computation|November 20, 2015
Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-Based ElectrocatalystsMing-Hsun Ho, Simone Raugei, Roger Rousseau, et al.Current Opinion in Structural Biology|April 10, 2007
Investigating biological systems using first principles Car-Parrinello molecular dynamics simulationsMatteo Dal Peraro, Paolo Ruggerone, Simone Raugei, et al.Inorganic Chemistry|July 13, 2022
Weakening the N-H Bonds of NH3 Ligands: Triple Hydrogen-Atom Abstraction to Form a Chromium(V) NitrideBrian J Cook, Melissa Barona, Samantha I Johnson, et al.Dalton Transactions (Cambridge, England : 2003)|February 25, 2016
Optimizing conditions for utilization of an H2 oxidation catalyst with outer coordination sphere functionalitiesArnab Dutta, Bojana Ginovska, Simone Raugei, et al.Dalton Transactions (Cambridge, England : 2003)|November 25, 2020
Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT studyFelipe Fantuzzi, Marco Antonio Chaer Nascimento, Bojana Ginovska, et al.Scientific Reports|December 5, 2022
Mechanistic investigation of SARS-CoV-2 main protease to accelerate design of covalent inhibitorsHoshin Kim, Darin Hauner, Joseph A Laureanti, et al.Nature Materials|December 13, 2006
Triggering dynamics of the high-pressure benzene amorphizationLucia Ciabini, Mario Santoro, Federico A Gorelli, et al.Chemical Science|October 7, 2024
Direct observation of β-alkynyl eliminations from unstrained propargylic alkoxide Cu(i) complexes by C-C bond cleavageBa L Tran, Jack T Fuller, Jeremy D Erickson, et al.Inorganic Chemistry|September 19, 2022
Hydrogen Atom Abstraction from an OsII(NH3)2 Complex Generates an OsIV(NH2)2 Complex: Experimental and Computational Analysis of the N-H Bond Dissociation Free Energies and ReactivityPeter L Dunn, Melissa Barona, Samantha I Johnson, et al.Pageof 45