Operando characterization plays an important role in revealing the structure–property
relationships of organic mixed ionic/electronic conductors (OMIECs), enabling the direct …

Solvent effects can significantly influence the structure and reactivity of organic compounds
in solution. 1 This is illustrated by the well-studied SN2 reactions, for which the reaction rates …

A hierarchy of three models for combined quantum mechanical (QM) and molecular
mechanical (MM) approaches is presented. They simplify the QM description of large …

An effective fragment model is developed to treat solvent effects on chemical properties and
reactions. The solvent, which might consist of discrete water molecules, protein, or other …

Computer simulation has drastically changed chemists' perception and understanding of
chemical reactions and interactions in solution. 1 Methods for modeling solute-solvent …

Proton-energy differences, ammonia adsorption, and D/H-exchange barriers for methane at
selected isolated Brønsted sites in zeolites FAU, MFI, BEA, ERI, and CHA are studied by …

We present a hybrid quantum mechanical/molecular mechanical theory that consistently
treats many-body polarization effects in the MM region (QM/MMpol). The method described …

Natural energy decomposition analysis (NEDA) is extended to calculate electrostatic and
polarization contributions. NEDA is a Hartree− Fock-based approach that facilitates the …

The application of hybrid quantum mechanical and molecular mechanical (QM/MM)
potentials to the study of chemical reactions in enzymes is outlined. The discussion is …

An extension of the natural energy decomposition analysis (NEDA) is described that leads to
a reduced, three-component treatment of ab initio molecular interaction potentials. These …