Corrigendum

QM/MM through the 1990s: The First Twenty Years of Method Development and Applications

“…[6] These studies established free energy perturbation procedures that bridged QM/ MM and pure MM potentials, and decomposed the interaction energy terms to gain further understanding of polarization effects in solution. The consistent treatment of the mutual polarization between the QM wave function and the MM electric field was rigorously described by Thompson, [39] and the interaction energy terms were analyzed by Gao, [40] highlighting two equalities that relate the interaction energies between the QM and MM regions. The work carried out in the early 1990s [27,28] stimulated a flood of applications utilizing combined QM/MM simulations, such as the study of complex processes in chemistry and the mechanisms of heterogeneous catalysis, including enzymatic reactions, and the calculation of solvent effects on electronic and vibrational spectra of organic molecules (see Ref.…”

“…[37] The treatment of the mutual polarization between the QM region and the MM subsystem in a consistent way was presented by Thompson and Schenter, [38,39] and the many-body effects and energy terms were analyzed by Gao. [30,40] Of particular interest are the two equalities in Eqs. 8 and 9 that relate the interaction energies between the QM and MM regions, and which can be used to numerically validate the consistency of the polarization field in a hybrid QM and MM simulation.…”

“…The two equalities are the consequence of classical (the left-hand sided of the equations) and quantum (the right-hand side of the equations) representations of the same quantities, and they are used, respectively, in the MM-SCF and QM-SCF iterations. [38,40] Eq. 9 is only valid when the entire coupled MM and QM SCF is fully converged.…”

Imidazolium Based Probes for Recognition of Biologically and Medically Relevant Anions

“…Gao, You and co-workers [67] [68] have synthesized 1-(4-biphenyl)benzimidazolium based fluorescent probe for the estimation of 100 nM ClO 4 À anion in water. The emission spectrum of 59 in HEPES buffer underwent fluorescence quenching of the emission band at 460 nm and was associated with the blue shift of the emission maxima to 430 nm.…”

Transition Metal Catalyzed Preparation of Grignard Compounds

“…This step is plausible bearing in mind the known high reactivity of IGR compared to perchlorovinyl and aryl compounds. [1e] In the next step of the catalysis the Grignard can be released from 8 by a Fe/Mg transmetalation [11,12] with the excess Mg, this regenerates the catalytic species 7. The cocatalytic function of MgCl 2 is Scheme 1.…”