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2017
1 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: Research - peer-reviewArticle

Gallium
Carbon Monoxide
Nickel
Hydrides
Hydrogenation
2 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 others Gagliardi, 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: Research - peer-reviewArticle

Nanowires
Metals
zirconium oxide
Zirconia
Atomic layer deposition

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 others Lu, 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. 2017 In : Faraday Discussions. 201, p. 175-200 26 p.

Research output: Research - peer-reviewComment/debate

4 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: Research - peer-reviewArticle

Transition metals
Gases
Metals
catechol
transition metals
2 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: Research - peer-reviewArticle

Peroxides
Raman scattering
Ions
peroxides
Raman spectra
1 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: Research - peer-reviewArticle

Bimetals
Methane
Screening
Metals
Chemical activation
2 Citations
dissociation
density functional theory
energy
Density functional theory
ferrocene

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 others Van Der Veen, M., Van Der Voort, P., Walsh, A., Woods, D., Yaghi, O. M. & Zhu, G. 2017 In : Faraday Discussions. 201, p. 87-99 13 p.

Research output: Research - peer-reviewComment/debate

electronics

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: Research - peer-reviewArticle

Zeolites
Methane
Electronic structure
Methanol
Oxygen
1 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: Research - peer-reviewArticle

Uranium
Nuclear fuels
Bearings (structural)
Environmental Pollutants
Spent fuels
2 Citations
dissociation
density functional theory
energy
Density functional theory
ferrocene
4 Citations
Density functional theory
Wave functions
Electrons
Shells (structures)
Electron correlations
1 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: Research - peer-reviewReview article

Carbon capture
Fossil fuels
Nitrobenzene
Costs
22 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: Research - peer-reviewArticle

Propane
Dehydrogenation
Cobalt
Metals
Catalysts
5 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: Research - peer-reviewArticle

Methane
Methanol
Metals
Oxidation
Catalysts

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: Research - peer-reviewArticle

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 others Wilmer, C. & Yaghi, O. M. 2017 In : Faraday Discussions. 201, p. 381-393 13 p.

Research output: Research - peer-reviewComment/debate

2 Citations
Zeolites
Rhodium
Dimerization
Oxides
Hydrogenation
9 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: Research - peer-reviewArticle

Wave functions
Density functional theory
Potential energy
Excited states
Transition metals
Computation theory
Perturbation techniques
Chemical bonds
Density functional theory
Molecules
Excitation energy
Excited states
Electron energy levels
Density functional theory
Geometry

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: Research - peer-reviewArticle

Density functional theory
Ionization potential
3 Citations
Density functional theory
Iron
Costs
Ligands

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 others Liu, 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. 2017 In : Faraday Discussions. 201, p. 239-258 20 p.

Research output: Research - peer-reviewComment/debate

sorption
gases
Electric autotransformers

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: Research - peer-reviewArticle

Wave functions
wave functions
electrons
Electron correlations
Electrons

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: Research - peer-reviewArticle

paddles
wheels
copper
metals
molecules
3 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: Research - peer-reviewArticle

fluorination
engineering
solid state
crystals
Crystal engineering
7 Citations
metal compounds
perturbation theory
transition metals
dissociation
density functional theory

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: Research - peer-reviewArticle

pushing
configuration interaction
self consistent fields
Chromium
Electrons
1 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: Research - peer-reviewArticle

uranium
magnets
orbits
magnetic permeability
curves
dimerization
catalytic activity
ethylene
catalysts
atoms
electrons
Electrons
Equations of motion
Cations
Derivatives

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. 2017 In : Faraday Discussions. 201, p. 201-212 12 p.

Research output: Research - peer-reviewReview article

Iridium
Atomic layer deposition
Aluminum
Catalyst supports
Tuning
2 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: Research - peer-reviewArticle

Uranium
Peroxides
Cations
Solubility
Water
2016
7 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: Research - peer-reviewArticle

Catalysis
Metals
Oxidation
Defects
ferryl iron
23 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: Research - peer-reviewArticle

Molybdenum
Epoxidation
Oxides
Metals
Catalysts
2 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. 2016 Atomic Layer Deposition Applications 12. 6 ed. Electrochemical Society Inc., Vol. 75, p. 93-99 7 p.

Research output: ResearchConference contribution

Atomic layer deposition
Metals
Synchrotrons
Discrete Fourier transforms
Electron diffraction
15 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: Research - peer-reviewArticle

Gene Conversion
Charge transfer
Wire
conjugation
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: Research - peer-reviewArticle

Carbon Monoxide
Metals
Adsorption
4,4'-biphenyldicarboxylic acid
adsorption
labor
6 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: Research - peer-reviewArticle

Dimerization
Cobalt
Nickel
Catalyst activity
Metals
3 Citations
Dehydrogenation
Transition metals
Metals
Alcohols
dehydrogenation
13 Citations
functionals
fine structure
orbitals
energy
Discrete Fourier transforms
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, p. 458 1 p.

Research output: Research - peer-reviewArticle

Density functional theory
density functional theory
1 Citations
transition metals
dimers
density functional theory
gradients
approximation
perturbation theory
charge transfer
density functional theory
ground state
excitation
1 Citations
Transition metals
Density functional theory
transition metals
density functional theory
8 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: Research - peer-reviewArticle

Cobalt
Aluminum
Metals
Heating
Benzyl Alcohol

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. Association for Computing Machinery, Inc, p. 39-48 10 p. 2994267

Research output: ResearchConference contribution

Nanotechnology
Metals
Chemical properties
227 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 others Pedersen, 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: Research - peer-reviewArticle

Table
Magnetic properties
Quantum chemistry
Constrained optimization
Wave functions