skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on October 23, 2020

Title: Computational Studies of Photocatalysis with Metal–Organic Frameworks

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1]
  1. Department of Chemistry Chemical Theory Center, and Minnesota Supercomputing Institute University of Minnesota Minneapolis MN 55455‐0431USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1571826
Grant/Contract Number:  
U.S. Department of Energy
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
ENERGY & ENVIRONMENTAL MATERIALS
Additional Journal Information:
Journal Name: ENERGY & ENVIRONMENTAL MATERIALS; Journal ID: ISSN 2575-0356
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
Country unknown/Code not available
Language:
English

Citation Formats

Wu, Xin‐Ping, Choudhuri, Indrani, and Truhlar, Donald G. Computational Studies of Photocatalysis with Metal–Organic Frameworks. Country unknown/Code not available: N. p., 2019. Web. doi:10.1002/eem2.12051.
Wu, Xin‐Ping, Choudhuri, Indrani, & Truhlar, Donald G. Computational Studies of Photocatalysis with Metal–Organic Frameworks. Country unknown/Code not available. doi:10.1002/eem2.12051.
Wu, Xin‐Ping, Choudhuri, Indrani, and Truhlar, Donald G. Thu . "Computational Studies of Photocatalysis with Metal–Organic Frameworks". Country unknown/Code not available. doi:10.1002/eem2.12051.
@article{osti_1571826,
title = {Computational Studies of Photocatalysis with Metal–Organic Frameworks},
author = {Wu, Xin‐Ping and Choudhuri, Indrani and Truhlar, Donald G.},
abstractNote = {},
doi = {10.1002/eem2.12051},
journal = {ENERGY & ENVIRONMENTAL MATERIALS},
number = ,
volume = ,
place = {Country unknown/Code not available},
year = {2019},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 23, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

A New Photoactive Crystalline Highly Porous Titanium(IV) Dicarboxylate
journal, July 2009

  • Dan-Hardi, Meenakshi; Serre, Christian; Frot, Théo
  • Journal of the American Chemical Society, Vol. 131, Issue 31, p. 10857-10859
  • DOI: 10.1021/ja903726m

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

Doping Metal–Organic Frameworks for Water Oxidation, Carbon Dioxide Reduction, and Organic Photocatalysis
journal, August 2011

  • Wang, Cheng; Xie, Zhigang; deKrafft, Kathryn E.
  • Journal of the American Chemical Society, Vol. 133, Issue 34, p. 13445-13454
  • DOI: 10.1021/ja203564w

Solar Water Splitting Cells
journal, November 2010

  • Walter, Michael G.; Warren, Emily L.; McKone, James R.
  • Chemical Reviews, Vol. 110, Issue 11, p. 6446-6473
  • DOI: 10.1021/cr1002326

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
journal, February 2012

  • Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541
  • DOI: 10.1021/ct200866d

A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability
journal, October 2008

  • Cavka, Jasmina Hafizovic; Jakobsen, Søren; Olsbye, Unni
  • Journal of the American Chemical Society, Vol. 130, Issue 42, p. 13850-13851
  • DOI: 10.1021/ja8057953

Design and synthesis of an exceptionally stable and highly porous metal-organic framework
journal, November 1999

  • Li, Hailian; Eddaoudi, Mohamed; M., O'Keeffe
  • Nature, Vol. 402, Issue 6759, p. 276-279
  • DOI: 10.1038/46248

Impact of Preparation and Handling on the Hydrogen Storage Properties of Zn4O(1,4-benzenedicarboxylate)3 (MOF-5)
journal, November 2007

  • Kaye, Steven S.; Dailly, Anne; Yaghi, Omar M.
  • Journal of the American Chemical Society, Vol. 129, Issue 46, p. 14176-14177
  • DOI: 10.1021/ja076877g

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Electrochemical Photolysis of Water at a Semiconductor Electrode
journal, July 1972

  • Fujishima, Akira; Honda, Kenichi
  • Nature, Vol. 238, Issue 5358, p. 37-38
  • DOI: 10.1038/238037a0

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040

Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory
journal, April 2011

  • Valenzano, Loredana; Civalleri, Bartolomeo; Chavan, Sachin
  • Chemistry of Materials, Vol. 23, Issue 7, p. 1700-1718
  • DOI: 10.1021/cm1022882

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Synthetic Strategies, Structure Patterns, and Emerging Properties in the Chemistry of Modular Porous Solids
journal, August 1998

  • Yaghi, Omar M.; Li, Hailian; Davis, Charles
  • Accounts of Chemical Research, Vol. 31, Issue 8, p. 474-484
  • DOI: 10.1021/ar970151f

Engineering Metal Organic Frameworks for Heterogeneous Catalysis
journal, August 2010

  • Corma, A.; García, H.; Llabrés i Xamena, F. X.
  • Chemical Reviews, Vol. 110, Issue 8, p. 4606-4655
  • DOI: 10.1021/cr9003924

An Amine-Functionalized Titanium Metal-Organic Framework Photocatalyst with Visible-Light-Induced Activity for CO2 Reduction
journal, February 2012

  • Fu, Yanghe; Sun, Dengrong; Chen, Yongjuan
  • Angewandte Chemie, Vol. 124, Issue 14, p. 3420-3423
  • DOI: 10.1002/ange.201108357