title: Computational generation of user-desired multivariate metal-organic framework structures.
abstract: One small step: Various Monte Carlo moves are utilized to generate optimal, user-desired MTV-MOF structures during a single simulation run.
authors.affiliation: Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology, 291 Daehak-ro Yuseong-gu, Daejeon 305-701 (Republic of Korea), Fax: (+82) 42-350-3910. jihankim@kaist.ac.kr.
authors.forename: Jihan
authors.initials: J
authors.lastname: Kim
keywords: computational chemistry; density functional calculations; functional groups; metal-organic frameworks; monte carlo