This Review focuses on research oriented toward elucidation of the various aspects that
determine adsorption of CO2 in metal–organic frameworks and its separation from gas …

This review spotlights the role of atomic‐level modeling in research on metal‐organic
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …

Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …

Analysis of the CO2 adsorption properties of a well-known series of metal–organic
frameworks M2 (dobdc)(dobdc4−= 2, 5-dioxido-1, 4-benzenedicarboxylate; M= Mg, Mn, Fe …

Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents,
appearing in a broad range of applications, such as nanotechnology, electrochemistry …

The accurate prediction of physicochemical properties of condensed systems is a
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …

The present review is concerned with quantum mechanical electronic structure calculations
on metal− organic frameworks (MOFs) to elucidate their properties and functionalities. There …

We review the literature on the use of computational methods to study the reactions between
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …

We have extended the Universal Force Field for Metal–Organic Frameworks (UFF4MOF) to
cover all moieties present in the most extensive framework library to date, ie, the …

Molecular dynamics (MD) simulation, and theoretical chemistry in general, have been
central tools in the study of ionic liquids (ILs) and eutectic solvents, both of which are fluid …