Computational Studies of Photocatalysis with Metal–Organic Frameworks

Wu, Xin‐Ping; Choudhuri, Indrani; Truhlar, Donald G.

doi:10.1002/eem2.12051

Computational Studies of Photocatalysis with Metal–Organic Frameworks

Journal Article · Thu Oct 24 00:00:00 EDT 2019 · Energy & Environmental Materials

DOI:https://doi.org/10.1002/eem2.12051· OSTI ID:1801858

^[1]; Choudhuri, Indrani ^[2]; ^[2]

Univ. of Minnesota, Minneapolis, MN (United States); OSTI
Univ. of Minnesota, Minneapolis, MN (United States)

Metal–organic frameworks (MOFs) as photocatalysts and photocatalyst supports combine several advantages of homogeneous and heterogeneous catalyses, including stability, post-reaction separation, catalyst reusability, and tunability, and they have been intensively studied for photocatalytic applications. There are several reviews that focus mainly or even entirely on experimental work. The present review is intended to complement those reviews by focusing on computational work that can provide a further understanding of the photocatalytic properties of MOF photocatalysts. We first present a summary of computational methods, including density functional theory, combined quantum mechanical and molecular mechanical methods, and force fields for MOFs. Then, computational investigations on MOF-based photocatalysis are briefly discussed. The discussions focus on the electronic structure, photoexcitation, charge mobility, and photoredox catalysis of MOFs, especially the widely studied UiO-66-based MOFs.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0008688

OSTI ID:: 1801858

Alternate ID(s):: OSTI ID: 1571826

Journal Information:: Energy & Environmental Materials, Journal Name: Energy & Environmental Materials Journal Issue: 4 Vol. 2; ISSN 2575-0356

Publisher:: Wiley - Zhengzhou UniversityCopyright Statement

Country of Publication:: United States

Language:: English

References (217)

Integration of an Inorganic Semiconductor with a Metal-Organic Framework: A Platform for Enhanced Gaseous Photocatalytic Reactions Li, Rui; Hu, Jiahua; Deng, Mingsen Advanced Materials, Vol. 26, Issue 28 https://doi.org/10.1002/adma.201400428	journal	May 2014
Recent Progress in Metal-Organic Frameworks for Applications in Electrocatalytic and Photocatalytic Water Splitting Wang, Wei; Xu, Xiaomin; Zhou, Wei Advanced Science, Vol. 4, Issue 4 https://doi.org/10.1002/advs.201600371	journal	January 2017
Unravelling Why and to What Extent the Topology of Similar Ce‐Based MOFs Conditions their Photodynamic: Relevance to Photocatalysis and Photonics Caballero‐Mancebo, Elena; Cohen, Boiko; Smolders, Simon Advanced Science, Vol. 6, Issue 19 https://doi.org/10.1002/advs.201901020	journal	July 2019
An Amine-Functionalized Titanium Metal-Organic Framework Photocatalyst with Visible-Light-Induced Activity for CO₂ Reduction Fu, Yanghe; Sun, Dengrong; Chen, Yongjuan Angewandte Chemie, Vol. 124, Issue 14, p. 3420-3423 https://doi.org/10.1002/ange.201108357	journal	February 2012
QM/MM Methods for Biomolecular Systems Senn, Hans Martin; Thiel, Walter Angewandte Chemie International Edition, Vol. 48, Issue 7 https://doi.org/10.1002/anie.200802019	journal	January 2009
Transformation of Carbon Dioxide with Homogeneous Transition-Metal Catalysts: A Molecular Solution to a Global Challenge? Cokoja, Mirza; Bruckmeier, Christian; Rieger, Bernhard Angewandte Chemie International Edition, Vol. 50, Issue 37 https://doi.org/10.1002/anie.201102010	journal	August 2011
An Amine-Functionalized Titanium Metal-Organic Framework Photocatalyst with Visible-Light-Induced Activity for CO2 Reduction Fu, Yanghe; Sun, Dengrong; Chen, Yongjuan Angewandte Chemie International Edition, Vol. 51, Issue 14 https://doi.org/10.1002/anie.201108357	journal	February 2012
Metal-Organic Framework (MOF) Compounds: Photocatalysts for Redox Reactions and Solar Fuel Production Dhakshinamoorthy, Amarajothi; Asiri, Abdullah M.; García, Hermenegildo Angewandte Chemie International Edition, Vol. 55, Issue 18 https://doi.org/10.1002/anie.201505581	journal	March 2016
Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks Grau-Crespo, Ricardo; Aziz, Alex; Collins, Angus W. Angewandte Chemie International Edition, Vol. 55, Issue 52 https://doi.org/10.1002/anie.201609439	journal	November 2016
Semiconductor Behavior of a Metal-Organic Framework (MOF) Alvaro, Mercedes; Carbonell, Esther; Ferrer, Belén Chemistry - A European Journal, Vol. 13, Issue 18 https://doi.org/10.1002/chem.200601003	journal	June 2007
Water Stable Zr-Benzenedicarboxylate Metal-Organic Frameworks as Photocatalysts for Hydrogen Generation Gomes Silva, Cláudia; Luz, Ignacio; Llabrés i. Xamena, Francesc X. Chemistry - A European Journal, Vol. 16, Issue 36 https://doi.org/10.1002/chem.200903526	journal	August 2010
Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs Quesne, Matthew G.; Borowski, Tomasz; de Visser, Sam P. Chemistry - A European Journal, Vol. 22, Issue 8 https://doi.org/10.1002/chem.201503802	journal	December 2015
Visible Light Induced Organic Transformations Using Metal-Organic-Frameworks (MOFs) Deng, Xiaoyu; Li, Zhaohui; García, Hermenegildo Chemistry - A European Journal, Vol. 23, Issue 47 https://doi.org/10.1002/chem.201701460	journal	July 2017
Robust Ti- and Zr-Based Metal-Organic Frameworks for Photocatalysis Sun, Dengrong; Li, Zhaohui Chinese Journal of Chemistry, Vol. 35, Issue 2 https://doi.org/10.1002/cjoc.201600647	journal	February 2017
Photostimulated Reduction Processes in a Titania Hybrid Metal-Organic Framework Walsh, Aron; Catlow, C. Richard A. ChemPhysChem, Vol. 11, Issue 11 https://doi.org/10.1002/cphc.201000306	journal	June 2010
Fe/W Co-Doped BiVO ₄ Photoanodes with a Metal-Organic Framework Cocatalyst for Improved Photoelectrochemical Stability and Activity Jiao, Zhengbo; Zheng, Jingjing; Feng, Chenchen ChemSusChem, Vol. 9, Issue 19 https://doi.org/10.1002/cssc.201600761	journal	August 2016
Molecular dynamics simulations of ion solvation by flexible-boundary QM/MM: On-the-fly partial charge transfer between QM and MM subsystems Pezeshki, Soroosh; Lin, Hai Journal of Computational Chemistry, Vol. 35, Issue 24 https://doi.org/10.1002/jcc.23685	journal	July 2014
QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input Vanduyfhuys, Louis; Vandenbrande, Steven; Verstraelen, Toon Journal of Computational Chemistry, Vol. 36, Issue 13 https://doi.org/10.1002/jcc.23877	journal	March 2015
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks Vanduyfhuys, Louis; Vandenbrande, Steven; Wieme, Jelle Journal of Computational Chemistry, Vol. 39, Issue 16 https://doi.org/10.1002/jcc.25173	journal	February 2018
A combinedab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl? exchange reaction and gas phase protonation of polyethers Singh, U. Chandra; Kollman, Peter A. Journal of Computational Chemistry, Vol. 7, Issue 6 https://doi.org/10.1002/jcc.540070604	journal	December 1986
A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations Field, Martin J.; Bash, Paul A.; Karplus, Martin Journal of Computational Chemistry, Vol. 11, Issue 6 https://doi.org/10.1002/jcc.540110605	journal	July 1990
MOF-FF - A flexible first-principles derived force field for metal-organic frameworks Bureekaew, Sareeya; Amirjalayer, Saeed; Tafipolsky, Maxim physica status solidi (b), Vol. 250, Issue 6 https://doi.org/10.1002/pssb.201248460	journal	March 2013
Lead-Based Organic Frameworks (Pb-MOFs): Structural, Luminescence and Adsorption Aspects Iram, Shamaila; Imran, Muhammad ; Kanwal, Farah ChemistrySelect, Vol. 3, Issue 37 https://doi.org/10.1002/slct.201801665	journal	October 2018
Multifunctional Metal-Organic Frameworks for Photocatalysis Wang, Sibo; Wang, Xinchen Small, Vol. 11, Issue 26 https://doi.org/10.1002/smll.201500084	journal	April 2015
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms: Application of QM/MM methods Sousa, Sérgio Filipe; Ribeiro, António J. M.; Neves, Rui P. P. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 7, Issue 2 https://doi.org/10.1002/wcms.1281	journal	September 2016
Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?: Adaptive QM/MM Duster, Adam W.; Wang, Chun-Hung; Garza, Christina M. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 7, Issue 5 https://doi.org/10.1002/wcms.1310	journal	April 2017
Simulation and design of energy materials accelerated by machine learning Wang, Hongshuai; Ji, Yujin; Li, Youyong Wiley Interdisciplinary Reviews: Computational Molecular Science https://doi.org/10.1002/wcms.1421	journal	June 2019
QM/MM: what have we learned, where are we, and where do we go from here? Lin, Hai; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 117, Issue 2 https://doi.org/10.1007/s00214-006-0143-z	journal	July 2006
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications Lopes, Pedro E. M.; Roux, Benoit; MacKerell, Alexander D. Theoretical Chemistry Accounts, Vol. 124, Issue 1-2 https://doi.org/10.1007/s00214-009-0617-x	journal	August 2009
Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond Zhang, Yan; Lin, Hai Theoretical Chemistry Accounts, Vol. 126, Issue 5-6 https://doi.org/10.1007/s00214-009-0704-z	journal	December 2009
Does DFT+U mimic hybrid density functionals? Verma, Pragya; Truhlar, Donald G. Theoretical Chemistry Accounts, Vol. 135, Issue 8 https://doi.org/10.1007/s00214-016-1927-4	journal	July 2016
Ab-initio Study of the Electron Mobility in a Functionalized UiO-66 Metal Organic Framework Musho, Terence D.; Yasin, Alhassan S. Journal of Electronic Materials, Vol. 47, Issue 7 https://doi.org/10.1007/s11664-018-6220-y	journal	March 2018
An overview of semiconductor photocatalysis Mills, Andrew; Le Hunte, Stephen Journal of Photochemistry and Photobiology A: Chemistry, Vol. 108, Issue 1 https://doi.org/10.1016/S1010-6030(97)00118-4	journal	July 1997
Strategies for engineering metal-organic frameworks as efficient photocatalysts Shen, Lijuan; Liang, Ruowen; Wu, Ling Chinese Journal of Catalysis, Vol. 36, Issue 12 https://doi.org/10.1016/S1872-2067(15)60984-6	journal	December 2015
Photocatalytic CO 2 reduction by CdS promoted with a zeolitic imidazolate framework Wang, Sibo; Wang, Xinchen Applied Catalysis B: Environmental, Vol. 162 https://doi.org/10.1016/j.apcatb.2014.07.026	journal	January 2015
Photocatalytic Cr(VI) reduction in metal-organic frameworks: A mini-review Wang, Chong-Chen; Du, Xue-Dong; Li, Jin Applied Catalysis B: Environmental, Vol. 193 https://doi.org/10.1016/j.apcatb.2016.04.030	journal	September 2016
Fabrication of Ce doped UiO-66/graphene nanocomposites with enhanced visible light driven photoactivity for reduction of nitroaromatic compounds Yang, Zhiwang; Xu, Xueqing; Liang, Xixi Applied Surface Science, Vol. 420 https://doi.org/10.1016/j.apsusc.2017.05.158	journal	October 2017
QM/MM studies of enzymes Senn, Hans Martin; Thiel, Walter Current Opinion in Chemical Biology, Vol. 11, Issue 2 https://doi.org/10.1016/j.cbpa.2007.01.684	journal	April 2007
Computation of structures and properties of transition metal compounds Comba, Peter; Kerscher, Marion Coordination Chemistry Reviews, Vol. 253, Issue 5-6 https://doi.org/10.1016/j.ccr.2008.05.019	journal	March 2009
Molecular modelling for transition metal complexes: Dealing with d-electron effects Deeth, Robert J.; Anastasi, Anna; Diedrich, Christian Coordination Chemistry Reviews, Vol. 253, Issue 5-6 https://doi.org/10.1016/j.ccr.2008.06.018	journal	March 2009
Application of metal and metal oxide nanoparticles@MOFs Falcaro, Paolo; Ricco, Raffaele; Yazdi, Amirali Coordination Chemistry Reviews, Vol. 307 https://doi.org/10.1016/j.ccr.2015.08.002	journal	January 2016
Synthesis and applications of metal-organic framework–quantum dot (QD@MOF) composites Aguilera-Sigalat, Jordi; Bradshaw, Darren Coordination Chemistry Reviews, Vol. 307 https://doi.org/10.1016/j.ccr.2015.08.004	journal	January 2016
Utilizing mixed-linker zirconium based metal-organic frameworks to enhance the visible light photocatalytic oxidation of alcohol Goh, Tian Wei; Xiao, Chaoxian; Maligal-Ganesh, Raghu V. Chemical Engineering Science, Vol. 124 https://doi.org/10.1016/j.ces.2014.08.052	journal	March 2015
Including charge penetration effects into the ESP derived partial charge operator Nakano, Hiroshi; Yamamoto, Takeshi Chemical Physics Letters, Vol. 546 https://doi.org/10.1016/j.cplett.2012.07.046	journal	September 2012
Metal-Organic-Framework-Based Materials as Platforms for Renewable Energy and Environmental Applications Zhang, Huabin; Nai, Jianwei; Yu, Le Joule, Vol. 1, Issue 1 https://doi.org/10.1016/j.joule.2017.08.008	journal	September 2017
TiO2 photocatalysis: Design and applications Nakata, Kazuya; Fujishima, Akira Journal of Photochemistry and Photobiology C: Photochemistry Reviews, Vol. 13, Issue 3 https://doi.org/10.1016/j.jphotochemrev.2012.06.001	journal	September 2012
Photosensitive titanium and zirconium Metal Organic Frameworks: Current research and future possibilities Navarro Amador, Ricardo; Carboni, Michaël; Meyer, Daniel Materials Letters, Vol. 166 https://doi.org/10.1016/j.matlet.2015.12.023	journal	March 2016
Photocatalytic CO2 reduction in metal–organic frameworks: A mini review Wang, Chong-Chen; Zhang, Yan-Qiu; Li, Jin Journal of Molecular Structure, Vol. 1083 https://doi.org/10.1016/j.molstruc.2014.11.036	journal	March 2015
Engineering coordination polymers for photocatalysis Zhang, Huabin; Liu, Guigao; Shi, Li Nano Energy, Vol. 22 https://doi.org/10.1016/j.nanoen.2016.01.029	journal	April 2016
Photochemical splitting of water for hydrogen production by photocatalysis: A review Ismail, Adel A.; Bahnemann, Detlef W. Solar Energy Materials and Solar Cells, Vol. 128 https://doi.org/10.1016/j.solmat.2014.04.037	journal	September 2014
Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria Nolan, Michael; Grigoleit, Sonja; Sayle, Dean C. Surface Science, Vol. 576, Issue 1-3 https://doi.org/10.1016/j.susc.2004.12.016	journal	February 2005
Visible Light-Induced Excited-State Transition-Metal Catalysis Kancherla, Rajesh; Muralirajan, Krishnamoorthy; Sagadevan, Arunachalam Trends in Chemistry, Vol. 1, Issue 5 https://doi.org/10.1016/j.trechm.2019.03.012	journal	August 2019
Metal–Organic Frameworks for Photocatalysis and Photothermal Catalysis Xiao, Juan-Ding; Jiang, Hai-Long Accounts of Chemical Research, Vol. 52, Issue 2 https://doi.org/10.1021/acs.accounts.8b00521	journal	December 2018
Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering De Vos, Arthur; Hendrickx, Kevin; Van Der Voort, Pascal Chemistry of Materials, Vol. 29, Issue 7 https://doi.org/10.1021/acs.chemmater.6b05444	journal	March 2017
Revisiting the Incorporation of Ti(IV) in UiO-type Metal–Organic Frameworks: Metal Exchange versus Grafting and Their Implications on Photocatalysis Santaclara, Jara G.; Olivos-Suarez, Alma I.; Gonzalez-Nelson, Adrian Chemistry of Materials, Vol. 29, Issue 21 https://doi.org/10.1021/acs.chemmater.7b03320	journal	October 2017
An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications Lemkul, Justin A.; Huang, Jing; Roux, Benoît Chemical Reviews, Vol. 116, Issue 9 https://doi.org/10.1021/acs.chemrev.5b00505	journal	January 2016
Structures of Metal–Organic Frameworks with Rod Secondary Building Units Schoedel, Alexander; Li, Mian; Li, Dan Chemical Reviews, Vol. 116, Issue 19 https://doi.org/10.1021/acs.chemrev.6b00346	journal	September 2016
Metal–Organic Frameworks for Heterogeneous Basic Catalysis Zhu, Li; Liu, Xiao-Qin; Jiang, Hai-Long Chemical Reviews, Vol. 117, Issue 12 https://doi.org/10.1021/acs.chemrev.7b00091	journal	May 2017
Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study Hendrickx, Kevin; Vanpoucke, Danny E. P.; Leus, Karen Inorganic Chemistry, Vol. 54, Issue 22 https://doi.org/10.1021/acs.inorgchem.5b01593	journal	November 2015
Exploring Lanthanide Doping in UiO-66: A Combined Experimental and Computational Study of the Electronic Structure Hendrickx, Kevin; Joos, Jonas J.; De Vos, Arthur Inorganic Chemistry, Vol. 57, Issue 9 https://doi.org/10.1021/acs.inorgchem.8b00425	journal	April 2018
General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field Wang, Qiantao; Rackers, Joshua A.; He, Chenfeng Journal of Chemical Theory and Computation, Vol. 11, Issue 6 https://doi.org/10.1021/acs.jctc.5b00267	journal	May 2015
Toward a Physically Motivated Force Field: Hydrogen Bond Directionality from a Symmetry-Adapted Perturbation Theory Perspective Tafipolsky, Maxim; Ansorg, Kay Journal of Chemical Theory and Computation, Vol. 12, Issue 3 https://doi.org/10.1021/acs.jctc.5b01057	journal	February 2016
Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. The Model Öhrn, Anders; Hermida-Ramon, Jose M.; Karlström, Gunnar Journal of Chemical Theory and Computation, Vol. 12, Issue 5 https://doi.org/10.1021/acs.jctc.5b01155	journal	April 2016
Extension of the Universal Force Field for Metal–Organic Frameworks Coupry, Damien E.; Addicoat, Matthew A.; Heine, Thomas Journal of Chemical Theory and Computation, Vol. 12, Issue 10 https://doi.org/10.1021/acs.jctc.6b00664	journal	September 2016
Ab Initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs Dürholt, Johannes P.; Fraux, Guillaume; Coudert, François-Xavier Journal of Chemical Theory and Computation, Vol. 15, Issue 4 https://doi.org/10.1021/acs.jctc.8b01041	journal	March 2019
Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 15, Issue 7 https://doi.org/10.1021/acs.jctc.9b00274	journal	May 2019
Physical Molecular Mechanics Method for Damped Dispersion Verma, Pragya; Wang, Bo; Fernandez, Laura E. The Journal of Physical Chemistry A, Vol. 121, Issue 14 https://doi.org/10.1021/acs.jpca.7b02384	journal	April 2017
Monopolar Magnetic MOF-74 with Hybrid Node Ni–Fe Wei, Lihong; Li, Baihai; Zhang, Qiuju The Journal of Physical Chemistry C, Vol. 120, Issue 47 https://doi.org/10.1021/acs.jpcc.6b09175	journal	November 2016
Ti as Mediator in the Photoinduced Electron Transfer of Mixed-Metal NH ₂ –UiO-66(Zr/Ti): Transient Absorption Spectroscopy Study and Application in Photovoltaic Cell Santiago Portillo, Andrea; Baldoví, Herme G.; García Fernandez, Maria Teresa The Journal of Physical Chemistry C, Vol. 121, Issue 12 https://doi.org/10.1021/acs.jpcc.6b13068	journal	March 2017
HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies Verma, Pragya; Truhlar, Donald G. The Journal of Physical Chemistry C, Vol. 121, Issue 13 https://doi.org/10.1021/acs.jpcc.7b01066	journal	March 2017
Long-Lived Photoinduced Charge Separation in a Trinuclear Iron-μ ₃ -oxo-based Metal–Organic Framework Hanna, Lauren; Kucheryavy, Pavel; Liu, Cunming The Journal of Physical Chemistry C, Vol. 121, Issue 25 https://doi.org/10.1021/acs.jpcc.7b03936	journal	June 2017
HLE17: An Efficient Way To Predict Band Gaps of Complex Materials Choudhuri, Indrani; Truhlar, Donald G. The Journal of Physical Chemistry C, Vol. 123, Issue 28 https://doi.org/10.1021/acs.jpcc.9b04683	journal	June 2019
HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies Verma, Pragya; Truhlar, Donald G. The Journal of Physical Chemistry Letters, Vol. 8, Issue 2 https://doi.org/10.1021/acs.jpclett.6b02757	journal	January 2017
Metallic Metal–Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations He, Yuping; Cubuk, Ekin D.; Allendorf, Mark D. The Journal of Physical Chemistry Letters, Vol. 9, Issue 16 https://doi.org/10.1021/acs.jpclett.8b01707	journal	July 2018
Mechanistic Insight into Photocatalytic Pathways of MIL-100(Fe)/TiO ₂ Composites He, Xiang; Fang, Hong; Gosztola, David J. ACS Applied Materials & Interfaces, Vol. 11, Issue 13 https://doi.org/10.1021/acsami.9b00223	journal	March 2019
Metal–Organic Frameworks: Versatile Materials for Heterogeneous Photocatalysis Zeng, Le; Guo, Xiangyang; He, Cheng ACS Catalysis, Vol. 6, Issue 11 https://doi.org/10.1021/acscatal.6b02228	journal	October 2016
Metal Organic Frameworks as Versatile Hosts of Au Nanoparticles in Heterogeneous Catalysis Dhakshinamoorthy, Amarajothi; Asiri, Abdullah M.; Garcia, Hermenegildo ACS Catalysis, Vol. 7, Issue 4 https://doi.org/10.1021/acscatal.6b03386	journal	March 2017
Unveiling Charge-Separation Dynamics in CdS/Metal–Organic Framework Composites for Enhanced Photocatalysis Xu, Hai-Qun; Yang, Sizhuo; Ma, Xing ACS Catalysis, Vol. 8, Issue 12 https://doi.org/10.1021/acscatal.8b03233	journal	October 2018
Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis Bernales, Varinia; Ortuño, Manuel A.; Truhlar, Donald G. ACS Central Science, Vol. 4, Issue 1 https://doi.org/10.1021/acscentsci.7b00500	journal	December 2017
Plasmonic Au@Pd Nanoparticles Supported on a Basic Metal–Organic Framework: Synergic Boosting of H ₂ Production from Formic Acid Wen, Meicheng; Mori, Kohsuke; Kuwahara, Yasutaka ACS Energy Letters, Vol. 2, Issue 1 https://doi.org/10.1021/acsenergylett.6b00558	journal	November 2016
Metal–Organic Frameworks as Platform Materials for Solar Fuels Catalysis Majewski, Marek B.; Peters, Aaron W.; Wasielewski, Michael R. ACS Energy Letters, Vol. 3, Issue 3 https://doi.org/10.1021/acsenergylett.8b00010	journal	February 2018
Electronic Structure Modulation of Metal–Organic Frameworks for Hybrid Devices Butler, Keith T.; Hendon, Christopher H.; Walsh, Aron ACS Applied Materials & Interfaces, Vol. 6, Issue 24 https://doi.org/10.1021/am507016r	journal	December 2014
Accurate Prediction of the Electronic Properties of Low-Dimensional Graphene Derivatives Using a Screened Hybrid Density Functional Barone, Veronica; Hod, Oded; Peralta, Juan E. Accounts of Chemical Research, Vol. 44, Issue 4 https://doi.org/10.1021/ar100137c	journal	April 2011
Synthetic Strategies, Structure Patterns, and Emerging Properties in the Chemistry of Modular Porous Solids^† Yaghi, Omar M.; Li, Hailian; Davis, Charles Accounts of Chemical Research, Vol. 31, Issue 8, p. 474-484 https://doi.org/10.1021/ar970151f	journal	August 1998
Band Gap Engineering of Paradigm MOF-5 Yang, Li-Ming; Fang, Guo-Yong; Ma, Jing Crystal Growth & Design, Vol. 14, Issue 5 https://doi.org/10.1021/cg500243s	journal	April 2014
Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory Valenzano, Loredana; Civalleri, Bartolomeo; Chavan, Sachin Chemistry of Materials, Vol. 23, Issue 7, p. 1700-1718 https://doi.org/10.1021/cm1022882	journal	April 2011
Heterogeneous photocatalysis Fox, Marye Anne.; Dulay, Maria T. Chemical Reviews, Vol. 93, Issue 1 https://doi.org/10.1021/cr00017a016	journal	January 1993
Environmental Applications of Semiconductor Photocatalysis Hoffmann, Michael R.; Martin, Scot T.; Choi, Wonyong. Chemical Reviews, Vol. 95, Issue 1 https://doi.org/10.1021/cr00033a004	journal	January 1995
Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results Linsebigler, Amy L.; Lu, Guangquan.; Yates, John T. Chemical Reviews, Vol. 95, Issue 3 https://doi.org/10.1021/cr00035a013	journal	May 1995
Semiconductor-based Photocatalytic Hydrogen Generation Chen, Xiaobo; Shen, Shaohua; Guo, Liejin Chemical Reviews, Vol. 110, Issue 11 https://doi.org/10.1021/cr1001645	journal	November 2010
Solar Water Splitting Cells Walter, Michael G.; Warren, Emily L.; McKone, James R. Chemical Reviews, Vol. 110, Issue 11, p. 6446-6473 https://doi.org/10.1021/cr1002326	journal	November 2010
Understanding TiO ₂ Photocatalysis: Mechanisms and Materials Schneider, Jenny; Matsuoka, Masaya; Takeuchi, Masato Chemical Reviews, Vol. 114, Issue 19 https://doi.org/10.1021/cr5001892	journal	May 2014
Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States Brunk, Elizabeth; Rothlisberger, Ursula Chemical Reviews, Vol. 115, Issue 12 https://doi.org/10.1021/cr500628b	journal	April 2015
P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations Shaik, Sason; Cohen, Shimrit; Wang, Yong Chemical Reviews, Vol. 110, Issue 2 https://doi.org/10.1021/cr900121s	journal	February 2010
Engineering Metal Organic Frameworks for Heterogeneous Catalysis Corma, A.; García, H.; Llabrés i Xamena, F. X. Chemical Reviews, Vol. 110, Issue 8, p. 4606-4655 https://doi.org/10.1021/cr9003924	journal	August 2010
Metal–Organic Frameworks for Light Harvesting and Photocatalysis Wang, Jin-Liang; Wang, Cheng; Lin, Wenbin ACS Catalysis, Vol. 2, Issue 12 https://doi.org/10.1021/cs3005874	journal	November 2012
Fe-Based MOFs for Photocatalytic CO ₂ Reduction: Role of Coordination Unsaturated Sites and Dual Excitation Pathways Wang, Dengke; Huang, Renkun; Liu, Wenjun ACS Catalysis, Vol. 4, Issue 12 https://doi.org/10.1021/cs501169t	journal	October 2014
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM Vreven, Thom; Byun, K. Suzie; Komáromi, István Journal of Chemical Theory and Computation, Vol. 2, Issue 3 https://doi.org/10.1021/ct050289g	journal	May 2006
Including Charge Penetration Effects in Molecular Modeling Wang, Bo; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 6, Issue 11 https://doi.org/10.1021/ct1003862	journal	October 2010
Comparison of Methods to Obtain Force-Field Parameters for Metal Sites Hu, LiHong; Ryde, Ulf Journal of Chemical Theory and Computation, Vol. 7, Issue 8 https://doi.org/10.1021/ct100725a	journal	July 2011
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J. Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541 https://doi.org/10.1021/ct200866d	journal	February 2012
Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins Shi, Yue; Xia, Zhen; Zhang, Jiajing Journal of Chemical Theory and Computation, Vol. 9, Issue 9 https://doi.org/10.1021/ct4003702	journal	August 2013
Extension of the Universal Force Field to Metal–Organic Frameworks Addicoat, Matthew A.; Vankova, Nina; Akter, Ismot Farjana Journal of Chemical Theory and Computation, Vol. 10, Issue 2 https://doi.org/10.1021/ct400952t	journal	January 2014
Screened Electrostatic Interactions in Molecular Mechanics Wang, Bo; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 10, Issue 10 https://doi.org/10.1021/ct5005142	journal	September 2014
Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF Bristow, Jessica K.; Tiana, Davide; Walsh, Aron Journal of Chemical Theory and Computation, Vol. 10, Issue 10 https://doi.org/10.1021/ct500515h	journal	September 2014
Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes Wang, Bo; Li, Shaohong L.; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 10, Issue 12 https://doi.org/10.1021/ct500790p	journal	November 2014
Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm Wang, Bo; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 6, Issue 2 https://doi.org/10.1021/ct900366m	journal	January 2010
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field Yu, Haibo; Whitfield, Troy W.; Harder, Edward Journal of Chemical Theory and Computation, Vol. 6, Issue 3 https://doi.org/10.1021/ct900576a	journal	January 2010
Theoretical Investigations on the Chemical Bonding, Electronic Structure, And Optical Properties of the Metal−Organic Framework MOF-5 Yang, Li-Ming; Vajeeston, Ponniah; Ravindran, Ponniah Inorganic Chemistry, Vol. 49, Issue 22 https://doi.org/10.1021/ic100694w	journal	November 2010
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
Structural Criteria for the Rational Design of Selective Ligands:Extension of the MM3 Force Field to Aliphatic Ether Complexes of the Alkali and Alkaline Earth Cations Hay, Benjamin P.; Rustad, Jim R. Journal of the American Chemical Society, Vol. 116, Issue 14 https://doi.org/10.1021/ja00093a035	journal	July 1994
Impact of Preparation and Handling on the Hydrogen Storage Properties of Zn₄O(1,4-benzenedicarboxylate)₃ (MOF-5) Kaye, Steven S.; Dailly, Anne; Yaghi, Omar M. Journal of the American Chemical Society, Vol. 129, Issue 46, p. 14176-14177 https://doi.org/10.1021/ja076877g	journal	November 2007
Doping Metal–Organic Frameworks for Water Oxidation, Carbon Dioxide Reduction, and Organic Photocatalysis Wang, Cheng; Xie, Zhigang; deKrafft, Kathryn E. Journal of the American Chemical Society, Vol. 133, Issue 34, p. 13445-13454 https://doi.org/10.1021/ja203564w	journal	August 2011
Metal–Organic Frameworks as A Tunable Platform for Designing Functional Molecular Materials Wang, Cheng; Liu, Demin; Lin, Wenbin Journal of the American Chemical Society, Vol. 135, Issue 36 https://doi.org/10.1021/ja308229p	journal	August 2013
Iron(III)-Based Metal–Organic Frameworks As Visible Light Photocatalysts Laurier, Katrien G. M.; Vermoortele, Frederik; Ameloot, Rob Journal of the American Chemical Society, Vol. 135, Issue 39 https://doi.org/10.1021/ja405086e	journal	September 2013
Engineering the Optical Response of the Titanium-MIL-125 Metal–Organic Framework through Ligand Functionalization Hendon, Christopher H.; Tiana, Davide; Fontecave, Marc Journal of the American Chemical Society, Vol. 135, Issue 30 https://doi.org/10.1021/ja405350u	journal	July 2013
Electronic Chemical Potentials of Porous Metal–Organic Frameworks Butler, Keith T.; Hendon, Christopher H.; Walsh, Aron Journal of the American Chemical Society, Vol. 136, Issue 7 https://doi.org/10.1021/ja4110073	journal	February 2014
A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability Cavka, Jasmina Hafizovic; Jakobsen, Søren; Olsbye, Unni Journal of the American Chemical Society, Vol. 130, Issue 42, p. 13850-13851 https://doi.org/10.1021/ja8057953	journal	October 2008
A New Photoactive Crystalline Highly Porous Titanium(IV) Dicarboxylate Dan-Hardi, Meenakshi; Serre, Christian; Frot, Théo Journal of the American Chemical Society, Vol. 131, Issue 31, p. 10857-10859 https://doi.org/10.1021/ja903726m	journal	July 2009
Valence Bond Concepts Applied to the Molecular Mechanics Description of Molecular Shapes. 3. Applications to Transition Metal Alkyls and Hydrides Landis, Clark R.; Cleveland, Thomas; Firman, Timothy K. Journal of the American Chemical Society, Vol. 120, Issue 11 https://doi.org/10.1021/ja9734859	journal	March 1998
Unique Electronic and Structural Effects in Vanadia/Ceria-Catalyzed Reactions Wu, Xin-Ping; Gong, Xue-Qing Journal of the American Chemical Society, Vol. 137, Issue 41 https://doi.org/10.1021/jacs.5b07939	journal	October 2015
Exceptionally Long-Lived Charge Separated State in Zeolitic Imidazolate Framework: Implication for Photocatalytic Applications Pattengale, Brian; Yang, Sizhuo; Ludwig, John Journal of the American Chemical Society, Vol. 138, Issue 26 https://doi.org/10.1021/jacs.6b04615	journal	June 2016
Maximizing the Photocatalytic Activity of Metal–Organic Frameworks with Aminated-Functionalized Linkers: Substoichiometric Effects in MIL-125-NH ₂ Chambers, Matthew B.; Wang, Xia; Ellezam, Laura Journal of the American Chemical Society, Vol. 139, Issue 24 https://doi.org/10.1021/jacs.7b02186	journal	June 2017
Ground-State versus Excited-State Interchromophoric Interaction: Topology Dependent Excimer Contribution in Metal–Organic Framework Photophysics Deria, Pravas; Yu, Jierui; Smith, Tanner Journal of the American Chemical Society, Vol. 139, Issue 16 https://doi.org/10.1021/jacs.7b02188	journal	April 2017
A Fully Noble Metal-Free Photosystem Based on Cobalt-Polyoxometalates Immobilized in a Porphyrinic Metal–Organic Framework for Water Oxidation Paille, Grégoire; Gomez-Mingot, Maria; Roch-Marchal, Catherine Journal of the American Chemical Society, Vol. 140, Issue 10 https://doi.org/10.1021/jacs.7b11788	journal	February 2018
Cerium Metal–Organic Framework for Photocatalysis Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G. Journal of the American Chemical Society, Vol. 140, Issue 25 https://doi.org/10.1021/jacs.8b03613	journal	May 2018
Excited-State Electronic Properties in Zr-Based Metal–Organic Frameworks as a Function of a Topological Network Yu, Jierui; Park, JaeHong; Van Wyk, Andrea Journal of the American Chemical Society, Vol. 140, Issue 33 https://doi.org/10.1021/jacs.8b04980	journal	July 2018
Metal Substitution as the Method of Modifying Electronic Structure of Metal–Organic Frameworks Syzgantseva, Maria A.; Ireland, Christopher Patrick; Ebrahim, Fatmah Mish Journal of the American Chemical Society, Vol. 141, Issue 15 https://doi.org/10.1021/jacs.8b13667	journal	March 2019
Metal−Organic Frameworks: Structural, Energetic, Electronic, and Mechanical Properties Kuc, A.; Enyashin, A.; Seifert, G. The Journal of Physical Chemistry B, Vol. 111, Issue 28 https://doi.org/10.1021/jp072085x	journal	July 2007
Visible-Light-Promoted Photocatalytic Hydrogen Production by Using an Amino-Functionalized Ti(IV) Metal–Organic Framework Horiuchi, Yu; Toyao, Takashi; Saito, Masakazu The Journal of Physical Chemistry C, Vol. 116, Issue 39 https://doi.org/10.1021/jp3046005	journal	September 2012
Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory McDaniel, Jesse G.; Schmidt, J. R. The Journal of Physical Chemistry A, Vol. 117, Issue 10 https://doi.org/10.1021/jp3108182	journal	February 2013
Band Gap Modulations in UiO Metal–Organic Frameworks Flage−Larsen, Espen; Røyset, Arne; Cavka, Jasmina Hafizovic The Journal of Physical Chemistry C, Vol. 117, Issue 40 https://doi.org/10.1021/jp405335q	journal	September 2013
Engineering of Band Gap in Metal–Organic Frameworks by Functionalizing Organic Linker: A Systematic Density Functional Theory Investigation Pham, Hung Q.; Mai, Toan; Pham-Tran, Nguyen-Nguyen The Journal of Physical Chemistry C, Vol. 118, Issue 9 https://doi.org/10.1021/jp405997r	journal	February 2014
Force Field Independent Metal Parameters Using a Nonbonded Dummy Model Duarte, Fernanda; Bauer, Paul; Barrozo, Alexandre The Journal of Physical Chemistry B, Vol. 118, Issue 16 https://doi.org/10.1021/jp501737x	journal	April 2014
Current Status of the AMOEBA Polarizable Force Field Ponder, Jay W.; Wu, Chuanjie; Ren, Pengyu The Journal of Physical Chemistry B, Vol. 114, Issue 8 https://doi.org/10.1021/jp910674d	journal	March 2010
Density Functional Theory of Electronic Structure Kohn, W.; Becke, A. D.; Parr, R. G. The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp960669l	journal	January 1996
Molecular Mechanics Force Field for Platinum Coordination Complexes Cundari, Thomas R.; Fu, Wentao; Moody, Eddie W. The Journal of Physical Chemistry, Vol. 100, Issue 46 https://doi.org/10.1021/jp961240x	journal	January 1996
Accurate Band Gaps for Semiconductors from Density Functional Theory Xiao, Hai; Tahir-Kheli, Jamil; Goddard, William A. The Journal of Physical Chemistry Letters, Vol. 2, Issue 3 https://doi.org/10.1021/jz101565j	journal	January 2011
Semiconductor Photocatalysis — Past, Present, and Future Outlook Serpone, N.; Emeline, A. V. The Journal of Physical Chemistry Letters, Vol. 3, Issue 5 https://doi.org/10.1021/jz300071j	journal	February 2012
Electrochemical Photolysis of Water at a Semiconductor Electrode Fujishima, Akira; Honda, Kenichi Nature, Vol. 238, Issue 5358, p. 37-38 https://doi.org/10.1038/238037a0	journal	July 1972
Design and synthesis of an exceptionally stable and highly porous metal-organic framework Li, Hailian; Eddaoudi, Mohamed; M., O'Keeffe Nature, Vol. 402, Issue 6759, p. 276-279 https://doi.org/10.1038/46248	journal	November 1999
A phase transformable ultrastable titanium-carboxylate framework for photoconduction Wang, Sujing; Kitao, Takashi; Guillou, Nathalie Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04034-w	journal	April 2018
Electronic origins of photocatalytic activity in d0 metal organic frameworks Nasalevich, Maxim A.; Hendon, Christopher H.; Santaclara, Jara G. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep23676	journal	March 2016
Electronic and vibrational properties of a MOF-5 metal–organic framework: ZnO quantum dot behaviour Bordiga, S.; Lamberti, C.; Ricchiardi, G. Chem. Commun., Issue 20 https://doi.org/10.1039/B407246D	journal	January 2004
Heterogeneous photocatalyst materials for water splitting Kudo, Akihiko; Miseki, Yugo Chem. Soc. Rev., Vol. 38, Issue 1 https://doi.org/10.1039/B800489G	journal	January 2009
Electrical conductive coordination polymers Givaja, Gonzalo; Amo-Ochoa, Pilar; Gómez-García, Carlos J. Chem. Soc. Rev., Vol. 41, Issue 1 https://doi.org/10.1039/C1CS15092H	journal	January 2012
Ab initio investigations on the crystal structure, formation enthalpy, electronic structure, chemical bonding, and optical properties of experimentally synthesized isoreticular metal–organic framework-10 and its analogues: M-IRMOF-10 (M = Zn, Cd, Be, Mg, Ca, Sr and Ba) Yang, Li-Ming; Ravindran, Ponniah; Vajeeston, Ponniah RSC Adv., Vol. 2, Issue 4 https://doi.org/10.1039/C1RA00187F	journal	January 2012
The calculations of excited-state properties with Time-Dependent Density Functional Theory Adamo, Carlo; Jacquemin, Denis Chem. Soc. Rev., Vol. 42, Issue 3 https://doi.org/10.1039/C2CS35394F	journal	January 2013
Recent advances in semiconductors for photocatalytic and photoelectrochemical water splitting Hisatomi, Takashi; Kubota, Jun; Domen, Kazunari Chem. Soc. Rev., Vol. 43, Issue 22 https://doi.org/10.1039/C3CS60378D	journal	January 2014
Recent advances in porous polyoxometalate-based metal–organic framework materials Du, Dong-Ying; Qin, Jun-Sheng; Li, Shun-Li Chem. Soc. Rev., Vol. 43, Issue 13 https://doi.org/10.1039/C3CS60404G	journal	January 2014
Molecular artificial photosynthesis Berardi, Serena; Drouet, Samuel; Francàs, Laia Chem. Soc. Rev., Vol. 43, Issue 22 https://doi.org/10.1039/C3CS60405E	journal	January 2014
Introduction of a mediator for enhancing photocatalytic performance via post-synthetic metal exchange in metal–organic frameworks (MOFs) Sun, Dengrong; Liu, Wenjun; Qiu, Mei Chemical Communications, Vol. 51, Issue 11 https://doi.org/10.1039/C4CC09407G	journal	January 2015
Metal–organic frameworks as heterogeneous photocatalysts: advantages and challenges Nasalevich, M. A.; van der Veen, M.; Kapteijn, F. CrystEngComm, Vol. 16, Issue 23 https://doi.org/10.1039/C4CE00032C	journal	January 2014
Band gap modulation of functionalized metal–organic frameworks Musho, Terence; Li, Jiangtan; Wu, Nianqiang Phys. Chem. Chem. Phys., Vol. 16, Issue 43 https://doi.org/10.1039/C4CP03110E	journal	January 2014
Electronic effects of ligand substitution on metal–organic framework photocatalysts: the case study of UiO-66 Shen, Lijuan; Liang, Ruowen; Luo, Mingbu Physical Chemistry Chemical Physics, Vol. 17, Issue 1 https://doi.org/10.1039/C4CP04162C	journal	January 2015
Tuning the structure and function of metal–organic frameworks via linker design Lu, Weigang; Wei, Zhangwen; Gu, Zhi-Yuan Chem. Soc. Rev., Vol. 43, Issue 16 https://doi.org/10.1039/C4CS00003J	journal	January 2014
Flexible metal–organic frameworks Schneemann, A.; Bon, V.; Schwedler, I. Chem. Soc. Rev., Vol. 43, Issue 16 https://doi.org/10.1039/C4CS00101J	journal	January 2014
Metal–organic frameworks for artificial photosynthesis and photocatalysis Zhang, Teng; Lin, Wenbin Chem. Soc. Rev., Vol. 43, Issue 16 https://doi.org/10.1039/C4CS00103F	journal	January 2014
Metal–organic frameworks: versatile heterogeneous catalysts for efficient catalytic organic transformations Chughtai, Adeel H.; Ahmad, Nazir; Younus, Hussein A. Chemical Society Reviews, Vol. 44, Issue 19 https://doi.org/10.1039/C4CS00395K	journal	January 2015
Photocatalytic organic pollutants degradation in metal–organic frameworks Wang, Chong-Chen; Li, Jian-Rong; Lv, Xiu-Liang Energy Environ. Sci., Vol. 7, Issue 9 https://doi.org/10.1039/C4EE01299B	journal	January 2014
Computational exploration of newly synthesized zirconium metal–organic frameworks UiO-66, -67, -68 and analogues Yang, Li-Ming; Ganz, Eric; Svelle, Stian J. Mater. Chem. C, Vol. 2, Issue 34 https://doi.org/10.1039/C4TC00902A	journal	January 2014
Photocatalytic CO ₂ reduction by a mixed metal (Zr/Ti), mixed ligand metal–organic framework under visible light irradiation Lee, Yeob; Kim, Sangjun; Kang, Jeung Ku Chemical Communications, Vol. 51, Issue 26 https://doi.org/10.1039/C5CC00686D	journal	January 2015
Cerium-based metal organic frameworks with UiO-66 architecture: synthesis, properties and redox catalytic activity Lammert, Martin; Wharmby, Michael T.; Smolders, Simon Chemical Communications, Vol. 51, Issue 63 https://doi.org/10.1039/C5CC02606G	journal	January 2015
Ab initio calculation of electronic charge mobility in metal–organic frameworks Musho, Terence; Wu, Nianqiang Physical Chemistry Chemical Physics, Vol. 17, Issue 39 https://doi.org/10.1039/C5CP03920G	journal	January 2015
Metal–organic frameworks for photocatalysis Li, Ying; Xu, Hua; Ouyang, Shuxin Physical Chemistry Chemical Physics, Vol. 18, Issue 11 https://doi.org/10.1039/C5CP05885F	journal	January 2016
Study of the inorganic substitution in a functionalized UiO-66 metal–organic framework Yasin, Alhassan Salman; Li, Jiangtian; Wu, Nianqiang Physical Chemistry Chemical Physics, Vol. 18, Issue 18 https://doi.org/10.1039/C5CP08070C	journal	January 2016
Hierarchical photocatalysts Li, Xin; Yu, Jiaguo; Jaroniec, Mietek Chemical Society Reviews, Vol. 45, Issue 9 https://doi.org/10.1039/C5CS00838G	journal	January 2016
Titanium incorporated with UiO-66(Zr)-type Metal–Organic Framework (MOF) for photocatalytic application Wang, Aoning; Zhou, Yingjie; Wang, Zhoulu RSC Advances, Vol. 6, Issue 5 https://doi.org/10.1039/C5RA24135A	journal	January 2016
Chemical principles underpinning the performance of the metal–organic framework HKUST-1 Hendon, Christopher H.; Walsh, Aron Chemical Science, Vol. 6, Issue 7 https://doi.org/10.1039/C5SC01489A	journal	January 2015
Synthesis of Ce ions doped metal–organic framework for promoting catalytic H ₂ production from ammonia borane under visible light irradiation Wen, Meicheng; Kuwahara, Yasutaka; Mori, Kohsuke Journal of Materials Chemistry A, Vol. 3, Issue 27 https://doi.org/10.1039/C5TA02320C	journal	January 2015
Electronic structure of porphyrin-based metal–organic frameworks and their suitability for solar fuel production photocatalysis Hamad, Said; Hernandez, Norge C.; Aziz, Alex Journal of Materials Chemistry A, Vol. 3, Issue 46 https://doi.org/10.1039/C5TA06982C	journal	January 2015
Photochemistry of Zr-based MOFs: ligand-to-cluster charge transfer, energy transfer and excimer formation, what else is there? Gutierrez, Mario; Cohen, Boiko; Sánchez, Félix Physical Chemistry Chemical Physics, Vol. 18, Issue 40 https://doi.org/10.1039/C6CP03791G	journal	January 2016
A general forcefield for accurate phonon properties of metal–organic frameworks Bristow, Jessica K.; Skelton, Jonathan M.; Svane, Katrine L. Physical Chemistry Chemical Physics, Vol. 18, Issue 42 https://doi.org/10.1039/C6CP05106E	journal	January 2016
Metal–organic frameworks meet metal nanoparticles: synergistic effect for enhanced catalysis Yang, Qihao; Xu, Qiang; Jiang, Hai-Long Chemical Society Reviews, Vol. 46, Issue 15 https://doi.org/10.1039/C6CS00724D	journal	January 2017
Coordination chemistry in the design of heterogeneous photocatalysts Gao, Chao; Wang, Jin; Xu, Hangxun Chemical Society Reviews, Vol. 46, Issue 10 https://doi.org/10.1039/C6CS00727A	journal	January 2017
Metal organic framework based catalysts for CO ₂ conversion Maina, James W.; Pozo-Gonzalo, Cristina; Kong, Lingxue Materials Horizons, Vol. 4, Issue 3 https://doi.org/10.1039/C6MH00484A	journal	January 2017
Nanoparticle/MOF composites: preparations and applications Yu, Jia; Mu, Chao; Yan, Bingyi Materials Horizons, Vol. 4, Issue 4 https://doi.org/10.1039/C6MH00586A	journal	January 2017
Microwave-induced fast incorporation of titanium into UiO-66 metal–organic frameworks for enhanced photocatalytic properties Tu, Jiping; Zeng, Xiaoliang; Xu, Fujian Chemical Communications, Vol. 53, Issue 23 https://doi.org/10.1039/C7CC00076F	journal	January 2017
Understanding metal–organic frameworks for photocatalytic solar fuel production Santaclara, J. G.; Kapteijn, F.; Gascon, J. CrystEngComm, Vol. 19, Issue 29 https://doi.org/10.1039/C7CE00006E	journal	January 2017
Combined quantum mechanical and molecular mechanical method for metal–organic frameworks: proton topologies of NU-1000 Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G. Physical Chemistry Chemical Physics, Vol. 20, Issue 3 https://doi.org/10.1039/C7CP06751H	journal	January 2018
Designing porous electronic thin-film devices: band offsets and heteroepitaxy Butler, Keith T.; Hendon, Christopher H.; Walsh, Aron Faraday Discussions, Vol. 201 https://doi.org/10.1039/C7FD00019G	journal	January 2017
Catalysis and photocatalysis by metal organic frameworks Dhakshinamoorthy, Amarajothi; Li, Zhaohui; Garcia, Hermenegildo Chemical Society Reviews, Vol. 47, Issue 22 https://doi.org/10.1039/C8CS00256H	journal	January 2018
Mixed-metal metal–organic frameworks Abednatanzi, Sara; Gohari Derakhshandeh, Parviz; Depauw, Hannes Chemical Society Reviews, Vol. 48, Issue 9 https://doi.org/10.1039/C8CS00337H	journal	January 2019
Prediction of the mechanisms of enzyme-catalysed reactions using hybrid quantum mechanical/molecular mechanical methods Burton, Neil A.; Harrison, Martin J.; Hart, Jason C. Faraday Discussions, Vol. 110 https://doi.org/10.1039/a801719k	journal	January 1998
Metal–organic frameworks as semiconductors Silva, Cláudia Gomes; Corma, Avelino; García, Hermenegildo Journal of Materials Chemistry, Vol. 20, Issue 16 https://doi.org/10.1039/b924937k	journal	January 2010
Revisiting isoreticular MOFs of alkaline earth metals: a comprehensive study on phase stability, electronic structure, chemical bonding, and optical properties of A–IRMOF-1 (A = Be, Mg, Ca, Sr, Ba) Yang, Li-Ming; Vajeeston, Ponniah; Ravindran, Ponniah Physical Chemistry Chemical Physics, Vol. 13, Issue 21 https://doi.org/10.1039/c0cp02944k	journal	January 2011
Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): electronic structure, structural stability, chemical bonding, and optical properties Yang, Li-Ming; Ravindran, Ponniah; Vajeeston, Ponniah Physical Chemistry Chemical Physics, Vol. 14, Issue 14 https://doi.org/10.1039/c2cp24091b	journal	January 2012
Conductive metal–organic frameworks and networks: fact or fantasy? Hendon, Christopher H.; Tiana, Davide; Walsh, Aron Physical Chemistry Chemical Physics, Vol. 14, Issue 38, p. 13120-13132 https://doi.org/10.1039/c2cp41099k	journal	January 2012
Significantly enhanced photocatalytic hydrogen evolution under visible light over CdS embedded on metal–organic frameworks He, Jiao; Yan, Zhiying; Wang, Jiaqiang Chemical Communications, Vol. 49, Issue 60 https://doi.org/10.1039/c3cc43218a	journal	January 2013
Metal–organic frameworks as platforms for clean energy Li, Shun-Li; Xu, Qiang Energy & Environmental Science, Vol. 6, Issue 6 https://doi.org/10.1039/c3ee40507a	journal	January 2013
Semiconductor–redox catalysis promoted by metal–organic frameworks for CO2 reduction Wang, Sibo; Lin, Jinliang; Wang, Xinchen Physical Chemistry Chemical Physics, Vol. 16, Issue 28 https://doi.org/10.1039/c4cp02173h	journal	January 2014
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Electronic structure and properties of isoreticular metal-organic frameworks: The case of M-IRMOF1 (M=Zn, Cd, Be, Mg, and Ca) Fuentes-Cabrera, Miguel; Nicholson, Donald M.; Sumpter, Bobby G. The Journal of Chemical Physics, Vol. 123, Issue 12 https://doi.org/10.1063/1.2037587	journal	September 2005
Screened hybrid density functionals applied to solids Paier, J.; Marsman, M.; Hummer, K. The Journal of Chemical Physics, Vol. 124, Issue 15 https://doi.org/10.1063/1.2187006	journal	April 2006
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
B3LYP calculations of cerium oxides Kullgren, Jolla; Castleton, Christopher W. M.; Müller, Carsten The Journal of Chemical Physics, Vol. 132, Issue 5 https://doi.org/10.1063/1.3253795	journal	February 2010
Improved hybrid functional for solids: The HSEsol functional Schimka, Laurids; Harl, Judith; Kresse, Georg The Journal of Chemical Physics, Vol. 134, Issue 2 https://doi.org/10.1063/1.3524336	journal	January 2011
Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions Nakata, Ayako; Tsuneda, Takao; Hirao, Kimihiko The Journal of Chemical Physics, Vol. 135, Issue 22 https://doi.org/10.1063/1.3665890	journal	December 2011
Evaluation of charge penetration between distributed multipolar expansions Freitag, Mark A.; Gordon, Mark S.; Jensen, Jan H. The Journal of Chemical Physics, Vol. 112, Issue 17 https://doi.org/10.1063/1.481370	journal	May 2000
Perspective: Kohn-Sham density functional theory descending a staircase Yu, Haoyu S.; Li, Shaohong L.; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 145, Issue 13 https://doi.org/10.1063/1.4963168	journal	October 2016
Effects of ligand functionalization on the photocatalytic properties of titanium-based MOF: A density functional theory study Li, Yi; Fu, Yuqing; Ni, Bilian AIP Advances, Vol. 8, Issue 3 https://doi.org/10.1063/1.5021098	journal	March 2018
Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts Gagliardi, Laura; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 150, Issue 4 https://doi.org/10.1063/1.5043538	journal	January 2019
Damping functions in the effective fragment potential method Slipchenko†, Lyudmila V.; Gordon, Mark S. Molecular Physics, Vol. 107, Issue 8-12 https://doi.org/10.1080/00268970802712449	journal	April 2009
Recent developments in QM/MM methods towards open-boundary multi-scale simulations Pezeshki, Soroosh; Lin, Hai Molecular Simulation, Vol. 41, Issue 1-3 https://doi.org/10.1080/08927022.2014.911870	journal	May 2014
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional Stroppa, A.; Kresse, G.; Continenza, A. Physical Review B, Vol. 83, Issue 8 https://doi.org/10.1103/PhysRevB.83.085201	journal	February 2011
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory McDaniel, Jesse G.; Schmidt, J. R. Annual Review of Physical Chemistry, Vol. 67, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112047	journal	May 2016
Q UANTUM M ECHANICAL M ETHODS FOR E NZYME K INETICS Gao, Jiali; Truhlar, Donald G. Annual Review of Physical Chemistry, Vol. 53, Issue 1 https://doi.org/10.1146/annurev.physchem.53.091301.150114	journal	October 2002
Metal-organic frameworks for photocatalysis Xiao, Juan-Ding; Li, Dandan; Jiang, Hai-Long SCIENTIA SINICA Chimica, Vol. 48, Issue 9 https://doi.org/10.1360/n032018-00035	journal	August 2018
Metal–Organic Frameworks as A Tunable Platform for Designing Functional Molecular Materials Cheng, Wang,; Demin, Liu,; Wenbin, Lin, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/0z7y-zs58	text	January 2013
Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald Molecules, Vol. 23, Issue 6 https://doi.org/10.3390/molecules23061309	journal	May 2018
Revisiting the Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional Stroppa, A.; Kresse, G.; Continenza, A. arXiv https://doi.org/10.48550/arxiv.1101.1871	text	January 2011
Ab-initio Study of the Electron Mobility in a Functionalized UiO-66 Metal Organic Framework Musho, Terence D.; Yasin, Alhassan S. arXiv https://doi.org/10.48550/arxiv.1711.04648	text	January 2017

Similar Records

Photo-induced Charge Separation and Photoredox Catalysis in Cerium-Based Metal–Organic Frameworks

Journal Article · Tue Dec 10 19:00:00 EST 2019 · ACS Symposium Series · OSTI ID:2311171

Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox-Active UiO-NDI Metal Organic Framework

Journal Article · Mon Jul 22 20:00:00 EDT 2019 · Journal of Physical Chemistry. C · OSTI ID:1712744

Related Subjects

36 MATERIALS SCIENCE
computation
materials science
metal-organic framework
photocatalysis

Computational Studies of Photocatalysis with Metal–Organic Frameworks

Citation Formats

References (217)

Similar Records

Related Subjects