Hybrid quantum mechanical/molecular mechanical (QM/MM) methods are a powerful
computational tool for the investigation of all forms of catalysis, as they allow for an accurate …

Molecular crystals cannot be designed in the same manner as macroscopic objects,
because they do not assemble according to simple, intuitive rules. Their structures result …

Porous liquids are a new class of material that could have applications in areas such as gas
separation and homogeneous catalysis. Here we use a combination of measurement …

Provides hands-on knowledge enabling students of and researchers in chemistry, biology,
and engineering to perform molecular simulations This book introduces the fundamentals of …

ChemShell is a scriptable computational chemistry environment with an emphasis on
multiscale simulation of complex systems using combined quantum mechanical and …

The comparative crystallizability and polymorphic selectivity of ritonavir, a novel protease
inhibitor for the treatment of acquired immune-deficiency syndrome, as a function of solvent …

Structural analysis of molecular pores can yield important information on their behavior in
solution and in the solid state. We developed pywindow, a python package that enables the …

Atomistic simulations have progressively attracted attention in the study of physical-chemical
properties of innovative nanomaterials. GROMACS and LAMMPS are currently the most …

We performed a computational screening of previously reported porous molecular materials,
including porous organic cages, cucurbiturils, cyclodextrins, and cryptophanes, for Xe/Kr …

Bio-derived polyethylene furanoate (PEF) has recently gained attention as a sustainable
alternative to polyethylene terephthalate (PET), amidst environmental concerns over fossil …