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2017
11 Citations

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 journalArticle

Gallium
Hydrogenation
Nickel
Hydrides
formic acid
15 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 journalArticle

Nanowires
Zirconia
Metals
Atomic layer deposition
X-Ray Absorption Spectroscopy

Catalysis in MOFs: General discussion

Carraro, F., Chapman, K., Chen, Z., Dincǎ, M., Easun, T., Eddaoudi, M., Farha, O., Forgan, R., Gagliardi, L., Haase, F., Harris, D., Kitagawa, S., Knichal, J., Lamberti, C., Lee, J. S. M., Leus, K., Li, J., Lin, W., Lloyd, G., Long, J. R. & 15 othersLu, C., Ma, S., McHugh, L., Perez, J. P. H., Ranocchiari, M., Rosi, N., Rosseinsky, M., Ryder, M. R., Ting, V., Van Der Veen, M., Van Der Voort, P., Volkmer, D., Walsh, A., Woods, D. & Yaghi, O. M., Jan 1 2017, In : Faraday Discussions. 201, p. 369-394 26 p.

Research output: Contribution to journalComment/debate

7 Citations

Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation

Stoneburner, S. J., Livermore, V., McGreal, M. E., Yu, D., Vogiatzis, K. D., Snurr, R. Q. & Gagliardi, L., May 18 2017, In : Journal of Physical Chemistry C. 121, 19, p. 10463-10469 7 p.

Research output: Contribution to journalArticle

Transition metals
Gases
Metals
transition metals
nitric oxide
6 Citations

Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes

Dembowski, M., Bernales, V., Qiu, J., Hickam, S., Gaspar, G., Gagliardi, L. & Burns, P. C., Feb 6 2017, In : Inorganic Chemistry. 56, 3, p. 1574-1580 7 p.

Research output: Contribution to journalArticle

Peroxides
peroxides
Raman scattering
Ions
Raman spectra
8 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 journalArticle

bimetals
Bimetals
Methane
Screening
screening
8 Citations
Density functional theory
dissociation
density functional theory
self consistent fields
energy
1 Citations

Electronic, magnetic and photophysical properties of MOFs and COFs: General discussion

Banerjee, T., Bennett, T., Butler, K., Easun, T. L., Eddaoudi, M., Forgan, R., Gagliardi, L., Hendon, C., Jorge, M., Lamberti, C., Lee, J. S. M., Leus, K., Li, J., Lin, W., Ranocchiari, M., Rosi, N., Santaclara, J. G., Shevlin, S., Svane, K., Ting, V. & 6 othersVan Der Veen, M., Van Der Voort, P., Walsh, A., Woods, D., Yaghi, O. M. & Zhu, G., Jan 1 2017, In : Faraday Discussions. 201, p. 87-99 13 p.

Research output: Contribution to journalComment/debate

12 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 journalArticle

Zeolites
Methane
Electronic structure
Methanol
methane
16 Citations

Elucidating bonding preferences in tetrakis(imido)uranate(VI) dianions

Anderson, N. H., Xie, J., Ray, D., Zeller, M., Gagliardi, L. & Bart, S. C., Sep 1 2017, In : Nature Chemistry. 9, 9, p. 850-855 6 p.

Research output: Contribution to journalArticle

Uranium
Nuclear fuels
Bearings (structural)
Environmental Pollutants
Spent fuels
3 Citations
Density functional theory
dissociation
density functional theory
Electronic structure
energy
18 Citations
Density functional theory
Wave functions
Shells (structures)
Electron correlations
Electrons
10 Citations

Introduction: Carbon Capture and Separation

Vitillo, J. G., Smit, B. & Gagliardi, L., Jul 26 2017, In : Chemical Reviews. 117, 14, p. 9521-9523 3 p.

Research output: Contribution to journalReview article

Carbon capture
Fossil fuels
Costs
58 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 journalArticle

Propane
Dehydrogenation
Cobalt
Metals
Catalysts
32 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 journalArticle

Methane
Methanol
Metals
Oxidation
X-Ray Absorption Spectroscopy
1 Citations

Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

Ghosh, S., Andersen, A., Gagliardi, L., Cramer, C. J. & Govind, N., Sep 12 2017, In : Journal of Chemical Theory and Computation. 13, 9, p. 4410-4420 11 p.

Research output: Contribution to journalArticle

Hamiltonians
Real time systems
optical spectrum
propagation
Chromophores

MOFs modeling and theory: General discussion

Addicoat, M., Butler, K., Farha, O., Gagliardi, L., Hajiahmadi Farmahini, A., Hendon, C., Jorge, M., Kitagawa, S., Lamberti, C., Lee, J. S. M., Li, J., Liu, X., Moggach, S., Ranocchiari, M., Sarkisov, L., Shevlin, S., Stassen, I., Svane, K., Volkmer, D., Walsh, A. & 2 othersWilmer, C. & Yaghi, O. M., Jan 1 2017, In : Faraday Discussions. 201, p. 233-245 13 p.

Research output: Contribution to journalComment/debate

14 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., Jan 1 2017, In : ACS Applied Materials and Interfaces. 9, 39, p. 33511-33520 10 p.

Research output: Contribution to journalArticle

Zeolites
Rhodium
Dimerization
Oxides
Hydrogenation
31 Citations

Multiconfiguration pair-density functional theory: A new way to treat strongly correlated systems

Gagliardi, L., Truhlar, D. G., Manni, G. L., Carlson, R. K., Hoyer, C. E. & Bao, J. L., Jan 1 2017, In : Accounts of Chemical Research. 50, 1, p. 66-73 8 p.

Research output: Contribution to journalArticle

Wave functions
Density functional theory
Potential energy
Excited states
Transition metals
3 Citations
Density functional theory
perturbation theory
dissociation
density functional theory
Molecules
1 Citations
Excitation energy
Excited states
Electron energy levels
Density functional theory
density functional theory
8 Citations

Multiconfiguration Pair-Density Functional Theory Is Free from Delocalization Error

Bao, J. L., Wang, Y., He, X., Gagliardi, L. & Truhlar, D. G., Nov 16 2017, In : Journal of Physical Chemistry Letters. 8, 22, p. 5616-5620 5 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
functionals
Ionization potential
ionization
11 Citations
Density functional theory
Iron
perturbation theory
density functional theory
costs

New directions in gas sorption and separation with MOFs: General discussion

Addicoat, M., Bennett, T., Chapman, K., Denysenko, D., Dincǎ, M., Doan, H., Easun, T., Eddaoudi, M., Farha, O., Gagliardi, L., Haase, F., Hajiahmadi Farmahini, A., Hendon, C., Jorge, M., Kitagawa, S., Lamberti, C., Lee, J. S. M., Leus, K., Li, J., Lin, W. & 16 othersLiu, X., Lloyd, G., Lu, C., Ma, S., Perez, J. P. H., Ranocchiari, M., Rosi, N., Stassen, I., Ting, V., Van Der Veen, M., Van Der Voort, P., Vande Velde, C. M. L., Volkmer, D., Vornholt, S., Walsh, A. & Yaghi, O. M., Jan 1 2017, In : Faraday Discussions. 201, p. 175-194 20 p.

Research output: Contribution to journalComment/debate

Sorption
Gases
Direction compound
2 Citations

On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking

Carlson, R. K., Truhlar, D. G. & Gagliardi, L., Jul 27 2017, In : Journal of Physical Chemistry A. 121, 29, p. 5540-5547 8 p.

Research output: Contribution to journalArticle

Wave functions
wave functions
Electron correlations
electrons
Electrons
1 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 journalArticle

paddles
wheels
Copper
Wheels
formic acid
7 Citations

Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives

Ogden, W. A., Ghosh, S., Bruzek, M. J., Mcgarry, K. A., Balhorn, L., Young, V., Purvis, L. J., Wegwerth, S. E., Zhang, Z., Serratore, N. A., Cramer, C. J., Gagliardi, L. & Douglas, C. J., Feb 1 2017, In : Crystal Growth and Design. 17, 2, p. 643-658 16 p.

Research output: Contribution to journalArticle

Crystal engineering
Fluorination
fluorination
engineering
Derivatives
17 Citations
Transition metal compounds
metal compounds
Density functional theory
perturbation theory
transition metals
3 Citations

Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

Vogiatzis, K. D., Ma, D., Olsen, J., Gagliardi, L. & De Jong, W. A., Nov 14 2017, In : Journal of Chemical Physics. 147, 18, 184111.

Research output: Contribution to journalArticle

pushing
configuration interaction
self consistent fields
Chromium
Electrons
3 Citations

Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium

Spivak, M., Vogiatzis, K. D., Cramer, C. J., Graaf, C. D. & Gagliardi, L., Mar 2 2017, In : Journal of Physical Chemistry A. 121, 8, p. 1726-1733 8 p.

Research output: Contribution to journalArticle

Uranium
Magnetic susceptibility
uranium
Magnets
Orbits
4 Citations
Dimerization
dimerization
catalytic activity
Catalyst activity
Ethylene
5 Citations
Electrons
Equations of motion
Cations
electrons
Derivatives
5 Citations

Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: Node modification by atomic layer deposition of aluminium

Yang, D., Momeni, M. R., Demir, H., Pahls, D. R., Rimoldi, M., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gates, B. C. & Gagliardi, L., Jan 1 2017, In : Faraday Discussions. 201, p. 195-206 12 p.

Research output: Contribution to journalReview article

Iridium
Atomic layer deposition
atomic layer epitaxy
iridium
Aluminum
10 Citations

Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer

Peruski, K. M., Bernales, V., Dembowski, M., Lobeck, H. L., Pellegrini, K. L., Sigmon, G. E., Hickam, S., Wallace, C. M., Szymanowski, J. E. S., Balboni, E., Gagliardi, L. & Burns, P. C., Feb 6 2017, In : Inorganic Chemistry. 56, 3, p. 1333-1339 7 p.

Research output: Contribution to journalArticle

Uranium
Peroxides
peroxides
Cations
solubility
2016
10 Citations

Accelerated Computational Analysis of Metal-Organic Frameworks for Oxidation Catalysis

Vogiatzis, K. D., Haldoupis, E., Xiao, D. J., Long, J. R., Siepmann, J. I. & Gagliardi, L., Aug 25 2016, In : Journal of Physical Chemistry C. 120, 33, p. 18707-18712 6 p.

Research output: Contribution to journalArticle

Catalysis
catalysis
Metals
Iron
Oxidation
62 Citations

An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation

Noh, H., Cui, Y., Peters, A. W., Pahls, D. R., Ortuno, M. A., Vermeulen, N. A., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Nov 9 2016, In : Journal of the American Chemical Society. 138, 44, p. 14720-14726 7 p.

Research output: Contribution to journalArticle

Molybdenum
Epoxidation
Oxides
Metals
Catalysts
3 Citations

A precise and scalable post-modification of mesoporous metal-organic framework NU-1000 via atomic layer deposition

Kim, I. S., Farha, O. K., Hupp, J. T., Gagliardi, L., Chapman, K. W., Cramer, C. J. & Martinson, A. B. F., Jan 1 2016, Atomic Layer Deposition Applications 12. 6 ed. Electrochemical Society Inc., Vol. 75. p. 93-99 7 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Atomic layer deposition
Metals
Synchrotrons
Discrete Fourier transforms
Electron diffraction
22 Citations

Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling

Taherinia, D., Smith, C. E., Ghosh, S., Odoh, S. O., Balhorn, L., Gagliardi, L., Cramer, C. J. & Frisbie, C. D., Apr 26 2016, In : ACS Nano. 10, 4, p. 4372-4383 12 p.

Research output: Contribution to journalArticle

Gene Conversion
conjugation
Charge transfer
wire
Wire
5 Citations

CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

Borycz, J., Tiana, D., Haldoupis, E., Sung, J. C., Farha, O. K., Siepmann, J. I. & Gagliardi, L., Jun 16 2016, In : Journal of Physical Chemistry C. 120, 23, p. 12819-12830 12 p.

Research output: Contribution to journalArticle

Metals
Adsorption
adsorption
metals
Atoms
1 Citations
Personnel
21 Citations

Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal-Organic Framework for Ethylene Dimerization

Bernales, V., League, A. B., Li, Z., Schweitzer, N. M., Peters, A. W., Carlson, R. K., Hupp, J. T., Cramer, C. J., Farha, O. K. & Gagliardi, L., Oct 20 2016, In : Journal of Physical Chemistry C. 120, 41, p. 23576-23583 8 p.

Research output: Contribution to journalArticle

Dimerization
dimerization
Cobalt
Nickel
zirconium oxides
12 Citations

Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

Ortuño, M. A., Bernales, V., Gagliardi, L. & Cramer, C. J., Nov 3 2016, In : Journal of Physical Chemistry C. 120, 43, p. 24697-24705 9 p.

Research output: Contribution to journalArticle

Dehydrogenation
dehydrogenation
Transition metals
alcohols
Alcohols
20 Citations
Discrete Fourier transforms
functionals
Density functional theory
fine structure
orbitals
Excited states
Ground state
Density functional theory
Charge transfer
perturbation theory
1 Citations
Transition metals
Density functional theory
transition metals
density functional theory
2 Citations

Erratum: Multiconfiguration Pair-Density Functional Theory (J. Chem. Theory Comput. (2014) 10:9 (3669-3680) 10.1021/ct500483t)

Li Manni, G., Carlson, R. K., Luo, S., Ma, D., Olsen, J., Truhlar, D. G. & Gagliardi, L., Jan 12 2016, In : Journal of Chemical Theory and Computation. 12, 1, 1 p.

Research output: Contribution to journalComment/debate

Density functional theory
17 Citations

Installing Heterobimetallic Cobalt-Aluminum Single Sites on a Metal Organic Framework Support

Thompson, A. B., Pahls, D. R., Bernales, V., Gallington, L. C., Malonzo, C. D., Webber, T., Tereniak, S. J., Wang, T. C., Desai, S. P., Li, Z., Kim, I. S., Gagliardi, L., Penn, R. L., Chapman, K. W., Stein, A., Farha, O. K., Hupp, J. T., Martinson, A. B. F. & Lu, C. C., Sep 27 2016, In : Chemistry of Materials. 28, 18, p. 6753-6762 10 p.

Research output: Contribution to journalArticle

Cobalt
Aluminum
Metals
Benzyl Alcohol
tert-Butylhydroperoxide

MOF: Creating an educational game on nanotechnology through simulation-driven optimization

Chen, T., Lei, X., Demir, H., Cramer, C. J., Gagliardi, L. & Guy, S. J., Oct 10 2016, Proceedings - Motion in Games 2016: 9th International Conference on Motion in Games, MIG 2016. Spencer, S. N. (ed.). Association for Computing Machinery, Inc, p. 39-48 10 p. 2994267

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Nanotechnology
Metals
Chemical properties
401 Citations

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Aquilante, F., Autschbach, J., Carlson, R. K., Chibotaru, L. F., Delcey, M. G., De Vico, L., Fdez. Galván, I., Ferré, N., Frutos, L. M., Gagliardi, L., Garavelli, M., Giussani, A., Hoyer, C. E., Li Manni, G., Lischka, H., Ma, D., Malmqvist, P. Å., Müller, T., Nenov, A., Olivucci, M. & 18 othersPedersen, T. B., Peng, D., Plasser, F., Pritchard, B., Reiher, M., Rivalta, I., Schapiro, I., Segarra-Martí, J., Stenrup, M., Truhlar, D. G., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Vysotskiy, V. P., Weingart, O., Zapata, F. & Lindh, R., Feb 15 2016, In : Journal of Computational Chemistry. 37, 5, p. 506-541 36 p.

Research output: Contribution to journalArticle

Table
Magnetic properties
Quantum chemistry
Constrained optimization
Wave functions