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National Institutes of Health
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A general forcefield for accurate phonon properties of metal-organic frameworks.
Jessica K. Bristow
Physical chemistry chemical physics : PCCP
Corpus ID: 6161944
We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon…
Hierarchical modeling of ammonia adsorption in functionalized metal-organic frameworks.
Corpus ID: 205818453
The adsorption of ammonia in four metal-organic frameworks modified with different functional groups (-OH, -C=O, -Cl, -COOH) was…
Ab initio investigations on the crystal structure , formation enthalpy , electronic structure , chemical bonding , and optical properties of experimentally synthesized isoreticular metal – organic…
Corpus ID: 119097540
The equilibrium solid-state structure, electronic structure, formation enthalpy, chemical bonding, and optical properties of…
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