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2018
3 Citations

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

Sharma, P., Truhlar, D. G. & Gagliardi, L., Feb 13 2018, In : Journal of Chemical Theory and Computation. 14, 2, p. 660-669 10 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
Carrier concentration
functionals
Molecules

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

Stoneburner, S. J. & Gagliardi, L., Oct 4 2018, In : Journal of Physical Chemistry C. 122, 39, p. 22345-22351 7 p.

Research output: Contribution to journalArticle

Transition metals
Screening
screening
transition metals
air
3 Citations

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Sand, A. M., Hoyer, C. E., Sharkas, K., Kidder, K. M., Lindh, R., Truhlar, D. G. & Gagliardi, L., Jan 9 2018, In : Journal of Chemical Theory and Computation. 14, 1, p. 126-138 13 p.

Research output: Contribution to journalArticle

Wave functions
Density functional theory
wave functions
density functional theory
gradients
3 Citations
Density functional theory
density functional theory
electronics
excitation
Excitation energy
1 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 journalArticle

Dimerization
Atomic layer deposition
Catalyst selectivity
Catalyst supports
Catalytic Domain
embedding
self consistent fields
Wave functions
dissociation
performance tests

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 journalArticle

Dimerization
Butenes
Electronic properties
Metals
Transition metals
1 Citations

Cerium Metal-Organic Framework for Photocatalysis

Wu, X., Gagliardi, L. & Truhlar, D. G., Jun 27 2018, In : Journal of the American Chemical Society. 140, 25, p. 7904-7912 9 p.

Research output: Contribution to journalArticle

Cerium
Photocatalysis
Metals
Charge transfer
Ligands
1 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 journalArticle

Oxides
Metals
Chemical activation
Doping (additives)
Atoms
2 Citations
Protons
topology
Metals
Topology
protons

Combining Wave Function Methods with Density Functional Theory for Excited States

Ghosh, S., Verma, P., Cramer, C., Gagliardi, L. & Truhlar, D. G., Aug 8 2018, In : Chemical Reviews. 118, 15, p. 7249-7292 44 p.

Research output: Contribution to journalReview article

Wave functions
Excited states
Density functional theory
Electronic structure
12 Citations

Computational design of functionalized metal-organic framework nodes for catalysis

Bernales, V., Ortuño, M. A., Truhlar, D. G., Cramer, C. & Gagliardi, L., Jan 24 2018, In : ACS Central Science. 4, 1, p. 5-19 15 p.

Research output: Contribution to journalArticle

Catalysis
Metals
Natural gas
2 Citations
Dimerization
Catalyst selectivity
dimerization
Transition metals
Catalyst activity
1 Citations

Computational Study of Structural and Electronic Properties of Lead-Free CsMI3 Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba)

Ray, D., Clark, C., Pham, H. Q., Borycz, J., Holmes, R. J., Aydil, E. S. & Gagliardi, L., Apr 12 2018, In : Journal of Physical Chemistry C. 122, 14, p. 7838-7848 11 p.

Research output: Contribution to journalArticle

energy of formation
perovskites
functionals
Electronic properties
Structural properties
1 Citations

Formal Nickelate(−I) Complexes Supported by Group 13 Ions

Vollmer, M. V., XIE, JING., Cammarota, R. C., Young, V. G., Bill, E., Gagliardi, L. & Lu, C. C., Jun 25 2018, In : Angewandte Chemie - International Edition. 57, 26, p. 7815-7819 5 p.

Research output: Contribution to journalArticle

Ions
Electrons
Bearings (structural)
Molecular orbitals
Paramagnetic resonance

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., Jan 1 2018, (Accepted/In press) In : Inorganic Chemistry.

Research output: Contribution to journalArticle

Actinoid Series Elements
Lanthanoid Series Elements
Electronic properties
Transition metals
metal oxides
1 Citations
configuration interaction
Charge transfer
charge transfer
catalysts
Catalysts
1 Citations

MC-PDFT can calculate singlet-triplet splittings of organic diradicals

Stoneburner, S. J., Truhlar, D. G. & Gagliardi, L., Feb 14 2018, In : Journal of Chemical Physics. 148, 6, 064108.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
Discrete Fourier transforms
contamination
Contamination
1 Citations

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4 -

Sharma, P., Truhlar, D. G. & Gagliardi, L., Mar 28 2018, In : Journal of Chemical Physics. 148, 12, 124305.

Research output: Contribution to journalArticle

electronic spectra
Density functional theory
density functional theory
Excitation energy
configuration interaction

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2

Oakley, M. S., Bao, J. J., Klobukowski, M., Truhlar, D. G. & Gagliardi, L., Jul 5 2018, In : Journal of Physical Chemistry A. 122, 26, p. 5742-5749 8 p.

Research output: Contribution to journalArticle

Density functional theory
Enthalpy
enthalpy
dissociation
Potential energy surfaces
Atoms
Fluorine
atoms
Covalent bonds
covalent bonds
2 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 journalArticle

formic acid
Deprotonation
Hydrides
Hydrogenation
Catalysts

Resolving Confined 7Li Dynamics of Uranyl Peroxide Capsule U24

XIE, JING., Neal, H. A., Szymanowski, J., Burns, P. C., Alam, T. M., Nyman, M. & Gagliardi, L., May 7 2018, In : Inorganic Chemistry. 57, 9, p. 5514-5525 12 p.

Research output: Contribution to journalArticle

Peroxides
peroxides
capsules
Capsules
nuclear magnetic resonance
8 Citations

Self-Interaction Error in Density Functional Theory: An Appraisal

Bao, J. L., Gagliardi, L. & Truhlar, D. G., May 3 2018, In : Journal of Physical Chemistry Letters. 9, 9, p. 2353-2358 6 p.

Research output: Contribution to journalArticle

Density functional theory
functionals
density functional theory
interactions
approximation

State-interaction pair-density functional theory

Sand, A. M., Hoyer, C. E., Truhlar, D. G. & Gagliardi, L., Jul 14 2018, In : Journal of Chemical Physics. 149, 2, 024106.

Research output: Contribution to journalArticle

Density functional theory
Electronic states
density functional theory
electronics
interactions
7 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 journalArticle

Dehydration
Ethanol
Metals
Ether
Ethers

Theoretical Investigation of Plutonium-Based Single-Molecule Magnets

Gaggioli, C. A. & Gagliardi, L., Jul 16 2018, In : Inorganic Chemistry. 57, 14, p. 8098-8105 8 p.

Research output: Contribution to journalArticle

Plutonium
plutonium
Magnets
magnets
Ligands
1 Citations

Transition states of spin-forbidden reactions

Yang, B., Gagliardi, L. & Truhlar, D. G., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 6, p. 4129-4136 8 p.

Research output: Contribution to journalArticle

Orbits
Carbon Monoxide
Potential energy surfaces
Association reactions
Hamiltonians
1 Citations

Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings

Wooles, A. J., Mills, D. P., Tuna, F., McInnes, E. J. L., Law, G. T. W., Fuller, A. J., Kremer, F., Ridgway, M., Lewis, W., Gagliardi, L., Vlaisavljevich, B. & Liddle, S. T., Dec 1 2018, In : Nature communications. 9, 1, 2097.

Research output: Contribution to journalArticle

Uranium
uranium
Carbon
valence
carbon
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