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Title: Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000

Abstract

A force field is presented for NU-1000 and tested by electronically embedded QM/MM calculations, which yield accurate structures and relative energies for various proton topologies.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemistry, Chemical Theory Center; and Supercomputing Institute; University of Minnesota; Minneapolis; USA
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1470249
DOE Contract Number:  
SC0012702
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 20; Journal Issue: 3; Related Information: ICDC partners with University of Minnesota(lead); Argonne National Laboratory; Clemson University; Dow Chemical Company; Northwestern University; Pacific Northwest National Laboratory; University of California Davis; University of Washington; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), materials and chemistry by design, synthesis (novel materials)

Citation Formats

Wu, Xin-Ping, Gagliardi, Laura, and Truhlar, Donald G. Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000. United States: N. p., 2018. Web. doi:10.1039/c7cp06751h.
Wu, Xin-Ping, Gagliardi, Laura, & Truhlar, Donald G. Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000. United States. doi:10.1039/c7cp06751h.
Wu, Xin-Ping, Gagliardi, Laura, and Truhlar, Donald G. Mon . "Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000". United States. doi:10.1039/c7cp06751h.
@article{osti_1470249,
title = {Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000},
author = {Wu, Xin-Ping and Gagliardi, Laura and Truhlar, Donald G.},
abstractNote = {A force field is presented for NU-1000 and tested by electronically embedded QM/MM calculations, which yield accurate structures and relative energies for various proton topologies.},
doi = {10.1039/c7cp06751h},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 3,
volume = 20,
place = {United States},
year = {2018},
month = {1}
}

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