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 …

In the last two decades, metal organic frameworks (MOFs) have gained significant attention
as adsorbent and membrane materials for gas separations. Due to the large number and …

Li+ desolvation in electrolytes and diffusion at the solid–electrolyte interphase (SEI) are two
determining steps that restrict the fast charging of graphite-based lithium-ion batteries. Here …

Metal-organic frameworks (MOFs) as solid sorbents for carbon dioxide (CO2) capture face
the challenge of merging efficient capture with economical regeneration in a durable …

Integrating plasmonic nanoparticles into the photoactive metal-organic matrix is highly
desirable due to the plasmonic near field enhancement, complementary light absorption …

The evaluation of molecular electrostatic potential (ESP) is a performance bottleneck for
many computational chemical tasks like restrained ESP charge fitting or quantum …

In 2021, Svante, in collaboration with BASF, reported successful scale up of CALF-20
production, a stable MOF with high capacity for post-combustion CO2 capture which exhibits …

Defects in metal-organic frameworks (MOFs) have great impact on their nano-scale structure
and physiochemical properties. However, isolated defects are easily concealed when the …

Reticular frameworks are crystalline porous materials that form via the self-assembly of
molecular building blocks in different topologies, with many having desirable properties for …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …