Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field | Zendy

Ross J. Verploegh | Zendy; Ambarish Kulkarni | Zendy; Salah Eddine Boulfelfel | Zendy; Jonathan C. Haydak | Zendy; Dai Tang | Zendy; David S. Sholl | Zendy

Open Access

Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field

Author(s) -

Ross J. Verploegh,

Ambarish Kulkarni,

Salah Eddine Boulfelfel,

Jonathan C. Haydak,

Dai Tang,

David S. Sholl

Publication year - 2019

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.401

H-Index - 289

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/acs.jpcc.9b00733

Subject(s) - zeolitic imidazolate framework , force field (fiction) , diffusion , parameterized complexity , intramolecular force , molecular dynamics , ab initio , chemical physics , density functional theory , chemistry , field (mathematics) , flexibility (engineering) , computational chemistry , statistical physics , materials science , thermodynamics , physics , computer science , algorithm , metal organic framework , mathematics , quantum mechanics , adsorption , statistics , organic chemistry , pure mathematics , stereochemistry

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