Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)

Research output

Research output per year 2014 2015 2016 2017 2018 2019

• 102 Article
• 3 Review article
• 1 Conference contribution

Research output per year

Research output per year

Search results

• 2019

  Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal-Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol

  Vitillo, J. G., Bhan, A., Cramer, C. J., Lu, C. C. & Gagliardi, L., Apr 5 2019, In: ACS Catalysis. 9, 4, p. 2870-2879 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • Ethane 78%
  • Methanol 62%
  • Ethanol 61%
  • Methane 57%
  82 Scopus citations
• 2018

  Application and Limitations of Nanocasting in Metal-Organic Frameworks

  Malonzo, C. D., Wang, Z., Duan, J., Zhao, W., Webber, T. E., Li, Z., Kim, I. S., Kumar, A., Bhan, A., Platero-Prats, A. E., Chapman, K. W., Farha, O. K., Hupp, J. T., Martinson, A. B. F., Penn, L. & Stein, A., Mar 5 2018, In: Inorganic chemistry. 57, 5, p. 2782-2790 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal Organic Framework 100%
  • Molecular Cluster 74%
  • metals 58%
  • silicon dioxide 49%
  • catalysis 37%
  20 Scopus citations

• Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

  Liu, J., Ye, J., Li, Z., Otake, K. I., Liao, Y., Peters, A. W., Noh, H., Truhlar, D. G., Gagliardi, L., Cramer, C. J., Farha, O. K. & Hupp, J. T., Sep 12 2018, In: Journal of the American Chemical Society. 140, 36, p. 11174-11178 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • Dimerization 94%
  • Atomic layer deposition 84%
  • Catalyst selectivity 81%
  • ethylene 75%
  92 Scopus citations

• Catalytic chemoselective functionalization of methane in a metal−organic framework

  Zhang, X., Huang, Z., Ferrandon, M., Yang, D., Robison, L., Li, P., Wang, T. C., Delferro, M. & Farha, O. K., 2018, In: Nature Catalysis. 1, 5, p. 356-362 7 p.

  Research output: Contribution to journal › Article › peer-review
  140 Scopus citations

• Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene

  Pellizzeri, S., Barona, M., Bernales, V., Miró, P., Liao, P., Gagliardi, L., Snurr, R. Q. & Getman, R. B., Aug 15 2018, In: Catalysis Today. 312, p. 149-157 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Dimerization 100%
  • Electronic properties 91%
  • Butenes 73%
  • Transition metals 65%
  • Ethene 64%
  16 Scopus citations

• C-H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level

  Simons, M. C., Ortuño, M. A., Bernales, V., Gaggioli, C. A., Cramer, C. J., Bhan, A. & Gagliardi, L., Apr 6 2018, In: ACS Catalysis. 8, 4, p. 2864-2869 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Metalorganic frameworks 100%
  • Doping (additives) 70%
  • Atoms 65%
  • Chemical activation 56%
  • Doping Material 55%
  35 Scopus citations

• Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: Proton topologies of NU-1000

  Wu, X., Gagliardi, L. & Truhlar, D. G., 2018, In: Physical Chemistry Chemical Physics. 20, 3, p. 1778-1786 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal Organic Framework 100%
  • topology 99%
  • Force 77%
  • Proton 74%
  • protons 74%
  14 Scopus citations

• Comprehensive Phase Diagrams of MoS ₂ Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations

  Rosen, A. S., Notestein, J. M. & Snurr, R. Q., 2018, In: Journal of Physical Chemistry C. 122, 27, p. 15318-15329 12 p.

  Research output: Contribution to journal › Article › peer-review
  17 Scopus citations

• Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization

  Ye, J., Gagliardi, L., Cramer, C. J. & Truhlar, D. G., Apr 2018, In: Journal of Catalysis. 360, p. 160-167 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Dimerization 100%
  • Metalorganic frameworks 93%
  • Transition metals 86%
  • Catalyst selectivity 86%
  • dimerization 73%
  44 Scopus citations

• Energetics of van der Waals Adsorption on the Metal-Organic Framework NU-1000 with Zr₆-oxo, Hydroxo, and Aqua Nodes

  Zhang, W., Ma, Y., Santos-López, I. A., Lownsbury, J. M., Yu, H., Liu, W-G., Truhlar, D. G., Campbell, C. T. & Vilches, O. E., Jan 10 2018, In: Journal of the American Chemical Society. 140, 1, p. 328-338 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Van Der Waals Adsorption 100%
  • Metal-Organic Frameworks 95%
  • Adsorption 58%
  • Metal Organic Framework 46%
  • Density functional theory 39%
  11 Scopus citations

• Extending the Compositional Range of Nanocasting in the Oxozirconium Cluster-Based Metal-Organic Framework NU-1000 - A Comparative Structural Analysis

  Zhao, W., Wang, Z., Malonzo, C. D., Webber, T. E., Platero-Prats, A. E., Sotomayor, F., Vermeulen, N. A., Wang, T. C., Hupp, J. T., Farha, O. K., Penn, L., Chapman, K. W., Thommes, M. & Stein, A., Feb 27 2018, In: Chemistry of Materials. 30, 4, p. 1301-1315 15 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • Scaffolds 73%
  • Structural analysis 62%
  • Metal Organic Framework 53%
  • Molecular Cluster 40%
  9 Scopus citations

• From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks

  Islamoglu, T., Ray, D., Li, P., Majewski, M. B., Akpinar, I., Zhang, X., Cramer, C., Gagliardi, L. & Farha, O. K., Nov 5 2018, In: Inorganic chemistry. 57, 21, p. 13246-13251 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Actinoid Atom 100%
  • metal oxides 87%
  • Metal Organic Framework 79%
  • transition metals 76%
  • Metal Oxide 75%
  73 Scopus citations

• Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal-Organic Framework

  Ye, J., Cramer, C. & Truhlar, D. G., Nov 29 2018, In: Journal of Physical Chemistry C. 122, 47, p. 26987-26997 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • Atoms 63%
  • Metal Organic Framework 53%
  • Metal nanoparticles 41%
  • Molecular Cluster 40%
  10 Scopus citations

• Parametrization of combined quantum mechanical and molecular mechanical methods: bond-tuned link atoms ^†

  Wu, X., Gagliardi, L. & Truhlar, D. G., 2018, In: Molecules. 23, 6, 1309.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Covalent Bond 100%
  • Fluorine Atom 86%
  • Fluorine 69%
  • atoms 49%
  • covalent bonds 13%
  10 Scopus citations

• Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes

  Benali, A., Luo, Y., Shin, H., Pahls, D. & Heinonen, O., 2018, In: Journal of Physical Chemistry C. 122, 29, p. 16683-16691 9 p.

  Research output: Contribution to journal › Article › peer-review
  6 Scopus citations

• Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO₂ Hydrogenation

  Ye, J., Cammarota, R. C., XIE, JING., Vollmer, M. V., Truhlar, D. G., Cramer, C., Lu, C. C. & Gagliardi, L., Jun 1 2018, In: ACS Catalysis. 8, 6, p. 4955-4968 14 p.

  Research output: Contribution to journal › Article › peer-review

  • Deprotonation 100%
  • Hydrogenation 62%
  • Hydrides 62%
  • Formate 50%
  • Catalysts 42%
  37 Scopus citations

• Sinter-Resistant Platinum Catalyst Supported by Metal–Organic Framework

  Kim, I. S., Li, Z., Zheng, J., Platero-Prats, A. E., Mavrandonakis, A., Pellizzeri, S., Ferrandon, M., Vjunov, A., Gallington, L. C., Webber, T. E., Vermeulen, N. A., Penn, R. L., Getman, R. B., Cramer, C. J., Chapman, K. W., Camaioni, D. M., Fulton, J. L., Lercher, J. A., Farha, O. K., Hupp, J. T., & 1 othersMartinson, A. B. F., Jan 22 2018, In: Angewandte Chemie - International Edition. 57, 4, p. 909-913 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Metalorganic frameworks 100%
  • Catalyst supports 83%
  • Platinum 73%
  • Atoms 65%
  • Molecular Cluster 41%
  89 Scopus citations

• Stabilizing a Vanadium Oxide Catalyst by Supporting on a Metal-Organic Framework

  Cui, Y., Rimoldi, M., Platero-Prats, A. E., Chapman, K. W., Hupp, J. T. & Farha, O. K., 2018, In: ChemCatChem. 10, 8, p. 1772-1777 6 p.

  Research output: Contribution to journal › Article › peer-review
  23 Scopus citations

• Structure and Dynamics of Zr₆O₈ Metal-Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction

  Yang, D., Ortuño, M. A., Bernales, V., Cramer, C. J., Gagliardi, L. & Gates, B. C., Mar 14 2018, In: Journal of the American Chemical Society. 140, 10, p. 3751-3759 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • UiO-67 69%
  • Dehydration 68%
  • Ethers 65%
  • Ether 62%
  151 Scopus citations

• Theoretical insights into direct methane to methanol conversion over supported dicopper oxo nanoclusters

  Doan, H. A., Li, Z., Farha, O. K., Hupp, J. T. & Snurr, R. Q., 2018, In: Catalysis Today. 312, p. 2-9 8 p.

  Research output: Contribution to journal › Article › peer-review
  19 Scopus citations

• Transition states of spin-forbidden reactions

  Yang, B., Gagliardi, L. & Truhlar, D. G., 2018, In: Physical Chemistry Chemical Physics. 20, 6, p. 4129-4136 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Spin-Orbit Coupling 100%
  • Spin State 69%
  • Transition State 67%
  • Association Reaction 56%
  • Elimination Reaction 48%
  30 Scopus citations

• Well-Defined Rhodium-Gallium Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes

  Desai, S. P., Ye, J., Zheng, J., Ferrandon, M. S., Webber, T. E., Platero-Prats, A. E., Duan, J., Garcia-Holley, P., Camaioni, D. M., Chapman, K. W., Delferro, M., Farha, O. K., Fulton, J. L., Gagliardi, L., Lercher, J. A., Penn, L., Stein, A. & Lu, C. C., Nov 14 2018, In: Journal of the American Chemical Society. 140, 45, p. 15309-15318 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • Rhodium 99%
  • Alkynes 90%
  • Alkenes 87%
  • Gallium 78%
  84 Scopus citations
• 2017

  A Bimetallic Nickel-Gallium Complex Catalyzes CO₂ Hydrogenation via the Intermediacy of an Anionic d¹⁰ Nickel Hydride

  Cammarota, R. C., Vollmer, M. V., Xie, J., Ye, J., Linehan, J. C., Burgess, S. A., Appel, A. M., Gagliardi, L. & Lu, C. C., Oct 11 2017, In: Journal of the American Chemical Society. 139, 40, p. 14244-14250 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Hydrogenation 100%
  • Gallium 85%
  • Hydrides 75%
  • Nickel 71%
  • Precious metals 52%
  119 Scopus citations

• Addressing the characterisation challenge to understand catalysis in MOFs: the case of nanoscale Cu supported in NU-1000

  Platero-Prats, A. E., Li, Z., Gallington, L. C., Peters, AW., Hupp, J. T., Farha, O. K. & Chapman, K. W., 2017, In: Faraday Discussions. 201, p. 337-350 14 p.

  Research output: Contribution to journal › Article › peer-review
  61 Scopus citations

• Assembly of dicobalt and cobalt-aluminum oxide clusters on metal-organic framework and nanocast silica supports

  Desai, S. P., Malonzo, C. D., Webber, T., Duan, J., Thompson, A. B., Tereniak, S. J., DeStefano, M. R., Buru, C. T., Li, Z., Penn, R. L., Farha, O. K., Hupp, J. T., Stein, A. & Lu, C. C., 2017, In: Faraday Discussions. 201, p. 287-302 16 p.

  Research output: Contribution to journal › Review article › peer-review

  • cobalt oxides 100%
  • cobalt 68%
  • Metal Organic Framework 64%
  • assembly 63%
  • aluminum oxides 60%
  21 Scopus citations

• Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid

  Rimoldi, M., Bernales, V., Borycz, J., Vjunov, A., Gallington, L. C., Platero-Prats, A. E., Kim, I. S., Fulton, J. L., Martinson, A. B. F., Lercher, J. A., Chapman, K. W., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Feb 14 2017, In: Chemistry of Materials. 29, 3, p. 1058-1068 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • Atomic layer deposition 94%
  • Atomic Layer Epitaxy 71%
  • Aluminum oxide 59%
  • Acids 56%
  45 Scopus citations

• Atomic layer deposition of Cu(i) oxide films using Cu(II) bis(dimethylamino-2-propoxide) and water

  Avila, J. R., Peters, A. W., Li, Z., Ortuño, M. A., Martinson, A. B. F., Cramer, C. J., Hupp, J. T. & Farha, O. K., Jan 1 2017, In: Dalton Transactions. 46, 18, p. 5790-5795 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Atomic Layer Epitaxy 100%
  • Oxide 46%
  • Liquid Film 41%
  • Water Vapor 41%
  • Quartz 38%
  21 Scopus citations

• Atomic Layer Deposition of Rhenium–Aluminum Oxide Thin Films and ReO _x Incorporation in a Metal–Organic Framework

  Rimoldi, M., Hupp, J. T. & Farha, O. K., 2017, In: ACS applied materials & interfaces. 9, 40, p. 35067-35074 8 p.

  Research output: Contribution to journal › Article › peer-review
  24 Scopus citations

• Best Practices for the Synthesis, Activation, and Characterization of Metal–Organic Frameworks

  Howarth, A. J., Peters, A. W., Vermeulen, N. A., Wang, T. C., Hupp, J. T. & Farha, O. K., 2017, In: Chemistry of Materials. 29, 1, p. 26-39 14 p.

  Research output: Contribution to journal › Article › peer-review
  498 Scopus citations

• Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires

  Platero-Prats, A. E., League, A. B., Bernales, V., Ye, J., Gallington, L. C., Vjunov, A., Schweitzer, N. M., Li, Z., Zheng, J., Mehdi, B. L., Stevens, A. J., Dohnalkova, A., Balasubramanian, M., Farha, O. K., Hupp, J. T., Browning, N. D., Fulton, J. L., Camaioni, D. M., Lercher, J. A., Truhlar, D. G., & 3 othersGagliardi, L., Cramer, C. J. & Chapman, K. W., Aug 2 2017, In: Journal of the American Chemical Society. 139, 30, p. 10410-10418 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • Nanowires 90%
  • zirconium oxide 71%
  • Zirconia 65%
  • Metal Organic Framework 48%
  73 Scopus citations

• Catalytically Active Silicon Oxide Nanoclusters Stabilized in a Metal-Organic Framework

  Rimoldi, M., Gallington, L. C., Chapman, K. W., MacRenaris, K., Hupp, J. T. & Farha, O. K., 2017, In: Chemistry - A European Journal. 23, 35, p. 8532-8536 5 p.

  Research output: Contribution to journal › Article › peer-review
  14 Scopus citations

• Catalytic Zirconium/Hafnium-Based Metal–Organic Frameworks

  Rimoldi, M., Howarth, A. J., DeStefano, M. R., Lin, L., Goswami, S., Li, P., Hupp, J. T. & Farha, O. K., 2017, In: ACS Catalysis. 7, 2, p. 997-1014 18 p.

  Research output: Contribution to journal › Article › peer-review
  283 Scopus citations

• Computational Linker Design for Highly Crystalline Metal-Organic Framework NU-1000

  Liu, W. G. & Truhlar, D. G., Oct 10 2017, In: Chemistry of Materials. 29, 19, p. 8073-8081 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Pyrene 100%
  • Metal-Organic Frameworks 98%
  • Crystalline materials 63%
  • Atomic layer deposition 55%
  • Metal Organic Framework 52%
  39 Scopus citations

• Computational Screening of Bimetal-Functionalized Zr₆O₈ MOF Nodes for Methane C-H Bond Activation

  Pahls, D. R., Ortuño, M. A., Winegar, P. H., Cramer, C. J. & Gagliardi, L., Aug 7 2017, In: Inorganic chemistry. 56, 15, p. 8739-8743 5 p.

  Research output: Contribution to journal › Article › peer-review

  • bimetals 100%
  • methane 61%
  • Metal Organic Framework 58%
  • screening 58%
  • activation 53%
  46 Scopus citations

• Electronic Structure of the [Cu₃(μ-O)₃]²⁺ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation

  Vogiatzis, K. D., Li, G., Hensen, E. J. M., Gagliardi, L. & Pidko, E. A., Oct 12 2017, In: Journal of Physical Chemistry C. 121, 40, p. 22295-22302 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Electronic structure 100%
  • Zeolites 80%
  • zeolites 76%
  • methyl alcohol 68%
  • Methanol 68%
  74 Scopus citations

• Fine-Tuning the Activity of Metal–Organic Framework-Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane

  Li, Z., Peters, A. W., Platero-Prats, A. E., Liu, J., Kung, C-W., Noh, H., DeStefano, M. R., Schweitzer, N. M., Chapman, K. W., Hupp, J. T. & Farha, O. K., 2017, In: Journal of the American Chemical Society. 139, 42, p. 15251-15258 8 p.

  Research output: Contribution to journal › Article › peer-review
  113 Scopus citations

• How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne⁶⁺, and Ne⁸⁺?

  Wang, Y., Wang, X., Truhlar, D. G. & He, X., Dec 12 2017, In: Journal of Chemical Theory and Computation. 13, 12, p. 6068-6077 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Carrier concentration 100%
  • functionals 66%
  • Electron Density 64%
  • Error 26%
  • Electronic structure 26%
  24 Scopus citations

• Insights into Supramolecular Sites Responsible for Complete Separation of Biomass-Derived Phenolics and Glucose in Metal–Organic Framework NU-1000

  Yabushita, M., Li, P., Durkin, K. A., Kobayashi, H., Fukuoka, A., Farha, O. K. & Katz, A., 2017, In: Langmuir. 33, 17, p. 4129-4137 9 p.

  Research output: Contribution to journal › Article › peer-review
  14 Scopus citations

• Leveraging molecular metal–support interactions for H₂ and N₂ activation

  Cammarota, R. C., Clouston, L. J. & Lu, C. C., Mar 1 2017, In: Coordination Chemistry Reviews. 334, p. 100-111 12 p.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  • Molecular interactions 100%
  • molecular interactions 81%
  • Chemical activation 59%
  • activation 52%
  • catalysts 51%
  128 Scopus citations

• Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

  Li, Z., Peters, A. W., Bernales, V., Ortuño, M. A., Schweitzer, N. M., Destefano, M. R., Gallington, L. C., Platero-Prats, A. E., Chapman, K. W., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Jan 25 2017, In: ACS Central Science. 3, 1, p. 31-38 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Metal-Organic Frameworks 100%
  • Dehydrogenation 86%
  • Oxidative Dehydrogenation 72%
  • Cobalt 71%
  • Propane 69%
  217 Scopus citations

• Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal-Organic Framework

  Ikuno, T., Zheng, J., Vjunov, A., Sanchez-Sanchez, M., Ortuño, M. A., Pahls, D. R., Fulton, J. L., Camaioni, D. M., Li, Z., Ray, D., Mehdi, B. L., Browning, N. D., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Lercher, J. A., Aug 2 2017, In: Journal of the American Chemical Society. 139, 30, p. 10294-10301 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks 100%
  • Methane 76%
  • Methanol 57%
  • Oxidation 49%
  • Metal Organic Framework 48%
  274 Scopus citations

• Molecular rhodium complexes supported on the metal-oxide-like nodes of metal organic frameworks and on zeolite HY: Catalysts for ethylene hydrogenation and dimerization

  Bernales, V., Yang, D., Yu, J., Gümüşlu, G., Cramer, C., Gates, B. C. & Gagliardi, L., Oct 4 2017, In: ACS Applied Materials and Interfaces. 9, 39, p. 33511-33520 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Dimerization 100%
  • Metal-Organic Frameworks 95%
  • Rhodium 91%
  • Hydrogenation 74%
  • Zeolites 70%
  68 Scopus citations

• Optimizing Open Iron Sites in Metal–Organic Frameworks for Ethane Oxidation: A First-Principles Study

  Liao, P., Getman, R. B. & Snurr, R. Q., 2017, In: ACS applied materials & interfaces. 9, 39, p. 33484-33492 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  42 Scopus citations

• Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

  Ongari, D., Tiana, D., Stoneburner, S. J., Gagliardi, L. & Smit, B., Jul 20 2017, In: Journal of Physical Chemistry C. 121, 28, p. 15135-15144 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Metal-Organic Frameworks 100%
  • paddles 90%
  • Polar Molecule 80%
  • wheels 70%
  • Formate 62%
  24 Scopus citations

• Postsynthetic Tuning of Metal–Organic Frameworks for Targeted Applications

  Islamoglu, T., Goswami, S., Li, Z., Howarth, A. J., Farha, O. K. & Hupp, J. T., 2017, In: Accounts of Chemical Research. 50, 4, p. 805-813 9 p.

  Research output: Contribution to journal › Article › peer-review
  610 Scopus citations

• Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs

  Bao, J. L., Odoh, S. O., Gagliardi, L. & Truhlar, D. G., Feb 14 2017, In: Journal of Chemical Theory and Computation. 13, 2, p. 616-626 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Transition metal compounds 100%
  • Density functional theory 70%
  • metal compounds 63%
  • Perturbation Theory 55%
  • perturbation theory 39%
  47 Scopus citations

• Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: A challenge for electronic structure theory

  Bao, J. L., Zhang, X., Xu, X. & Truhlar, D. G., 2017, In: Physical Chemistry Chemical Physics. 19, 8, p. 5839-5854 16 p.

  Research output: Contribution to journal › Article › peer-review

  • Diatomic Molecule 100%
  • diatomic molecules 82%
  • Bond Energy 69%
  • functionals 69%
  • Bond Length 63%
  21 Scopus citations

• Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

  Wang, Y., Jin, X., Yu, H. S., Truhlar, D. G. & He, X., Aug 8 2017, In: Proceedings of the National Academy of Sciences of the United States of America. 114, 32, p. 8487-8492 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Physics 100%
  • Databases 49%
  161 Scopus citations

• Selective Metal–Organic Framework Catalysis of Glucose to 5-Hydroxymethylfurfural Using Phosphate-Modified NU-1000

  Yabushita, M., Li, P., Islamoglu, T., Kobayashi, H., Fukuoka, A., Farha, O. K. & Katz, A., 2017, In: Industrial and Engineering Chemistry Research. 56, 25, p. 7141-7148 8 p.

  Research output: Contribution to journal › Article › peer-review
  90 Scopus citations

• Single Ni atoms and Ni₄ clusters have similar catalytic activity for ethylene dimerization

  Ye, J., Gagliardi, L., Cramer, C. J. & Truhlar, D. G., 2017, In: Journal of Catalysis. 354, p. 278-286 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Dimerization 100%
  • catalytic activity 75%
  • dimerization 73%
  • Catalyst activity 73%
  • Ethylene 61%
  42 Scopus citations