List of works - Simone Raugei

Anion control of tautomeric equilibria: Fe-H vs. N-H influenced by NH···F hydrogen bonding

scientific article published on 23 November 2018

Catalytic bias in oxidation-reduction catalysis

scientific article published on 24 December 2020

Correction to "High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H)"

scientific article published on 10 December 2019

Design and reactivity of pentapyridyl metal complexes for ammonia oxidation

scientific article published on 01 April 2019

Electron Redistribution within the Nitrogenase Active Site FeMo-Cofactor During Reductive Elimination of H2 to Achieve N≡N Triple-Bond Activation

scientific article published on 16 December 2020

Energy Transduction in Nitrogenase

scientific article published on 10 August 2018

HIV-1 integrase binding to its cellular partners: a perspective from computational biology

scientific article published on January 2014

High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H)

scientific article published on 16 July 2019

Intramolecular Electrostatic Effects on O2, CO2, and Acetate Binding to a Cationic Iron Porphyrin

scientific article published on 17 November 2020

Mechanism of Catalytic O2 Reduction by Iron Tetraphenylporphyrin

scientific article published on 13 May 2019

Molecular simulation-based structural prediction of protein complexes in mass spectrometry: the human insulin dimer

scientific article

Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = −2, −1, +2, +3

scientific article published on 21 September 2021

Reduction of Substrates by Nitrogenases

scientific article published on 16 March 2020

Selectivity-Determining Steps in O2 Reduction Catalyzed by Iron(tetramesitylporphyrin)

scientific article published on 20 February 2020

Splitting of multiple hydrogen molecules by bioinspired diniobium metal complexes: a DFT study

scientific article published on 25 November 2020

Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases

scientific article published on 10 January 2020

List of works by Simone Raugei