@gerardcomas7
pubs.acs.org Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes Abstract. We investigate spin-state transitions in a series of 24 [FeII(bppX)2]2+ spin-crossover (SCO) complexes using density functional theory (DFT). The 
pubs.acs.org Effective Oxidation State Analysis for Solids Abstract. We present the generalization of the effective oxidation state (EOS) method to assign oxidation states from wave function analysis to solid-state 
chemistry-europe.onlinelibrary.wiley.com Quantification of the Donor‐Acceptor Character of Ligands by the Effective Fragment Orbitals The effective fragment orbitals and their occupations are used to quantify the donor-acceptor properties of ligands. They can be obtained for general wavefunctions and without reference fragment... 
pubs.acs.org Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the... Abstract. Recent advances in serial femtosecond crystallography (SFX) of photosystem II (PSII), enabled by X-ray free electron lasers (XFEL), provided the 