IRMOF-10

In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including… (More)

We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon… (More)

s Listed in alphabetical order of first author's name Predictive Materials Discovery: Finding Optimal Zeolites for Challenging… (More)

The structural stability of isoreticular metal organic frameworks, IRMOF-1 and IRMOF-10, confining ionic liquids (ILs) inside… (More)

We present an ab-initio derived force field to describe the structural and mechanical properties of metal-organic frameworks (or… (More)

The role of the structure of three isoreticular metal-organic frameworks (IRMOFs) on their adsorption behavior has been studied… (More)

Quantum mechanical (QM) calculations, classical grand canonical Monte Carlo (GCMC) simulations, and classical molecular dynamics… (More)

We introduce the reactive force field (ReaxFF) simulation to predict the hydrolysis reactions and water stability of metal… (More)

The thermal-expansion properties of substances are very important in materials design; for example, cracks form when joined… (More)