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2018

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. Apr 16 2018 (Accepted/In press) In : Journal of Physical Chemistry C.

Research output: Contribution to journalArticle

Electric autotransformers
Transition metals
Screening
screening
transition metals
1 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
1 Citations
Density functional theory
density functional theory
electronics
excitation
Excitation energy
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

Cerium Metal-Organic Framework for Photocatalysis

Wu, X. P., 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

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

Tamper resistant packaging
Underground buildings
Chemical activation
Doping (additives)
Disease control
1 Citations
Electric autotransformers
topology
protons
metals
field theory (physics)
6 Citations

Computational design of functionalized metal-organic framework nodes for catalysis

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

Research output: Contribution to journalArticle

Catalysis
Electric autotransformers
Metals
Natural gas
Dimerization
Catalyst selectivity
dimerization
Transition metals
Catalyst activity

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

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

Vollmer, M. V., Xie, J., 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

Electrons
Ions
Bearings (structural)
Molecular orbitals
Paramagnetic resonance
configuration interaction
Charge transfer
charge transfer
catalysts
Catalysts

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
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
String theory
Fluorine
atoms
covalent bonds
fluorine

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation

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

Research output: Contribution to journalArticle

Deprotonation
Hydrides
Catalysts
Gallium
Binding energy

Resolving Confined 7Li Dynamics of Uranyl Peroxide Capsule U24

Xie, J., 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
1 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

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
3 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

Adders
Dehydration
Ethanol
Metals
Cyclohexane

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

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
ligand
carbon
metal
oxidation
2017
6 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
Carbon Monoxide
Nickel
Hydrides
13 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: Contribution to journalArticle

Nanowires
Zirconia
Metals
Atomic layer deposition
X-Ray Absorption Spectroscopy
1 Citations

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. Jan 1 2017 In : Faraday Discussions. 201, p. 175-200 26 p.

Research output: Contribution to journalComment/debate

5 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
5 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
7 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
7 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 others Van 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

electronics
4 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
13 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
16 Citations
Density functional theory
Wave functions
Shells (structures)
Electron correlations
Electrons
9 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
Carbon Monoxide
Fossil fuels
Costs
49 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
24 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 others Wilmer, C. & Yaghi, O. M. Jan 1 2017 In : Faraday Discussions. 201, p. 381-393 13 p.

Research output: Contribution to journalComment/debate

9 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. J., 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
25 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
Computation theory
Perturbation techniques
Chemical bonds
chemical bonds
Density functional theory
Excitation energy
Excited states
Electron energy levels
Density functional theory
density functional theory
3 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
Ionization potential
10 Citations
Density functional theory
Iron
Ligands
Costs