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Research Output 1993 2019

2019
2 Citations (Scopus)

A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine

Scott, T., Nieman, R., Luxon, A., Zhang, B., Lischka, H., Gagliardi, L. & Parish, C. A., Mar 14 2019, In : Journal of Physical Chemistry A. 123, 10, p. 2049-2057 9 p.

Research output: Contribution to journalArticle

Pyrazines
pyrazines
Isomers
isomers
orbitals
Open Access
Hamiltonians
Wave functions
Excited states
Absorption spectra
wave functions
1 Citation (Scopus)

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

Marín, M. D. C., De Vico, L., Dong, S., Gagliardi, L., Truhlar, D. G. & Olivucci, M., Mar 12 2019, In : Journal of Chemical Theory and Computation. 15, 3, p. 1915-1923 9 p.

Research output: Contribution to journalArticle

Rhodopsin
Excitation energy
Density functional theory
Chromophores
density functional theory

Beyond Density Functional Theory: The Multiconfigurational Approach to Model Heterogeneous Catalysis

Gaggioli, C. A., Stoneburner, S. J., Cramer, C. & Gagliardi, L., Sep 6 2019, In : ACS Catalysis. 9, 9, p. 8481-8502 22 p.

Research output: Contribution to journalReview article

Catalysis
Density functional theory
Electronic structure
Transition metals
Shells (structures)
6 Citations (Scopus)

Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment

Ramirez, B., Sharma, P., Eisenhart, R., Gagliardi, L. & Lu, C. C., Jan 1 2019, In : Chemical Science. 10, 11, p. 3375-3384 10 p.

Research output: Contribution to journalArticle

Open Access
Lutetium
Styrene
Nickel
Catalyst supports
Cyclic voltammetry
2 Citations (Scopus)

Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate) 2 ] by Gas Adsorption

Aubrey, M. L., Kapelewski, M. T., Melville, J. F., Oktawiec, J., Presti, D., Gagliardi, L. & Long, J. R., Mar 27 2019, In : Journal of the American Chemical Society. 141, 12, p. 5005-5013 9 p.

Research output: Contribution to journalArticle

Gas adsorption
Adsorbates
Hydrocarbons
Adsorption
Charge transfer

Correction: CO2 induced phase transitions in diamine-appended metal-organic frameworks (Chemical Science (2015) 6 (5177-5185) DOI: 10.1039/c5sc01828e)

Vlaisavljevich, B., Schnell, S. K., Dzubak, A. L., Lee, K., Planas, N., Neaton, J. B., Gagliardi, L. & Smit, B., Jan 1 2019, In : Chemical Science. 10, 35, p. 8265-8272 8 p.

Research output: Contribution to journalComment/debate

Open Access
Diamines
Organic chemicals
Phase transitions
Metals
Amines
8 Citations (Scopus)

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): Singlet-triplet gaps in polyacenes and polyacetylenes

Sharma, P., Bernales, V., Knecht, S., Truhlar, D. G. & Gagliardi, L., Jan 1 2019, In : Chemical Science. 10, 6, p. 1716-1723 8 p.

Research output: Contribution to journalArticle

Polyacetylenes
Aromatic polymers
Density functional theory
Wave functions
3 Citations (Scopus)

Enhanced Fe-Centered Redox Flexibility in Fe-Ti Heterobimetallic Complexes

Moore, J. T., Chatterjee, S., Tarrago, M., Clouston, L. J., Sproules, S., Bill, E., Bernales, V., Gagliardi, L., Ye, S., Lancaster, K. M. & Lu, C. C., May 6 2019, In : Inorganic Chemistry. 58, 9, p. 6199-6214 16 p.

Research output: Contribution to journalArticle

flexibility
Density functional theory
Metals
density functional theory
X ray absorption spectroscopy
1 Citation (Scopus)
Ladders
Density functional theory
density functional theory
Electron correlations
Wave functions

Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition-Metal Oxides

Gaggioli, C. A., Sauer, J. & Gagliardi, L., Jan 1 2019, In : Journal of the American Chemical Society. 141, 37, p. 14603-14611 9 p.

Research output: Contribution to journalArticle

Propane
Oxides
Transition metals
Protons
Hydrogen

In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal-Organic Framework

Gilson, S. E., Li, P., Szymanowski, J. E. S., White, J., Ray, D., Gagliardi, L., Farha, O. K. & Burns, P. C., Jul 31 2019, In : Journal of the American Chemical Society. 141, 30, p. 11842-11846 5 p.

Research output: Contribution to journalArticle

Neptunium
Raman Spectrum Analysis
Bond length
X-Ray Diffraction
Oxides
2 Citations (Scopus)

Introduction: Computational Design of Catalysts from Molecules to Materials

Ess, D., Gagliardi, L. & Hammes-Schiffer, S., Jun 12 2019, In : Chemical Reviews. 119, 11, p. 6507-6508 2 p.

Research output: Contribution to journalEditorial

Catalysts
Molecules
6 Citations (Scopus)
Cerium
water splitting
Photocatalysts
cerium
Metals

Metal-Organic Frameworks with Metal-Catecholates for O2/N2 Separation

Demir, H., Stoneburner, S. J., Jeong, W., Ray, D., Zhang, X., Farha, O. K., Cramer, C., Siepmann, I. & Gagliardi, L., May 23 2019, In : Journal of Physical Chemistry C. 123, 20, p. 12935-12946 12 p.

Research output: Contribution to journalArticle

Metals
metals
Density functional theory
density functional theory
Binding energy
Methane
Catalyst supports
methane
catalysts
Catalysts
6 Citations (Scopus)
Wave functions
embedding
self consistent fields
wave functions
Molecules
3 Citations (Scopus)

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces

Zhou, C., Gagliardi, L. & Truhlar, D. G., Apr 18 2019, In : Journal of Physical Chemistry A. 123, 15, p. 3389-3394 6 p.

Research output: Contribution to journalArticle

Porphyrins
porphyrins
Ground state
Density functional theory
Iron
complex systems
Large scale systems
Metals
metals
Atoms
1 Citation (Scopus)

Multiple Bonds in Uranium-Transition Metal Complexes

Sharma, P., Pahls, D. R., Ramirez, B. L., Lu, C. C. & Gagliardi, L., Aug 5 2019, In : Inorganic Chemistry. 58, 15, p. 10139-10147 9 p.

Research output: Contribution to journalArticle

Uranium
Coordination Complexes
uranium
Transition metals
transition metals
1 Citation (Scopus)
Excitation energy
butadiene
Butadiene
Excited states
Wave functions

Neptunyl Peroxide Chemistry: Synthesis and Spectroscopic Characterization of a Neptunyl Triperoxide Compound, Ca2[NpO2(O2)3]·9H2O

Hickam, S., Ray, D., Szymanowski, J. E. S., Li, R. Y., Dembowski, M., Smith, P., Gagliardi, L. & Burns, P. C., Sep 16 2019, In : Inorganic Chemistry. 58, 18, p. 12264-12271 8 p.

Research output: Contribution to journalArticle

synthesis (chemistry)
Peroxides
peroxides
monomers
Monomers

On-Top Ratio for Atoms and Molecules

Carlson, R. K., Truhlar, D. G. & Gagliardi, L., May 5 2019, In : Journal of Physical Chemistry A.

Research output: Contribution to journalArticle

Covalent bonds
covalent bonds
Atoms
Molecules
Electrons
5 Citations (Scopus)
Ethane
Methane
Methanol
Ethanol
Metals

Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

Pandharkar, R., Hermes, M. R., Cramer, C. & Gagliardi, L., Jan 1 2019, (Accepted/In press) In : Journal of Physical Chemistry Letters. p. 5507-5513 7 p.

Research output: Contribution to journalArticle

self consistent fields
Iron
Metals
embedding
Coordination Complexes
2 Citations (Scopus)

State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound

Dong, S., Huang, K. B., Gagliardi, L. & Truhlar, D. G., Mar 14 2019, In : Journal of Physical Chemistry A. 123, 10, p. 2100-2106 7 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
valence
Hamiltonians
Pyrroles
Potential energy surfaces
Density functional theory
potential energy
intersections
density functional theory
6 Citations (Scopus)

Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides

Galley, S. S., Pattenaude, S. A., Gaggioli, C. A., Qiao, Y., Sperling, J. M., Zeller, M., Pakhira, S., Mendoza-Cortes, J. L., Schelter, E. J., Albrecht-Schmitt, T. E., Gagliardi, L. & Bart, S. C., Jan 1 2019, In : Journal of the American Chemical Society.

Research output: Contribution to journalArticle

Berkelium
Californium
Actinoid Series Elements
Lanthanoid Series Elements
Actinides
4 Citations (Scopus)

Tuning the Properties of Zr 6 O 8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers

Wei, R., Gaggioli, C. A., Li, G., Islamoglu, T., Zhang, Z., Yu, P., Farha, O. K., Cramer, C., Gagliardi, L., Yang, D. & Gates, B. C., Mar 12 2019, In : Chemistry of Materials. 31, 5, p. 1655-1663 9 p.

Research output: Contribution to journalArticle

formic acid
Benzene
Tuning
Metals
Ligands
3 Citations (Scopus)

Valence ππ∗ Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

Sharma, P., Bernales, V., Truhlar, D. G. & Gagliardi, L., Jan 3 2019, In : Journal of Physical Chemistry Letters. 10, 1, p. 75-81 7 p.

Research output: Contribution to journalArticle

Benzene
Density functional theory
benzene
density functional theory
valence
2 Citations (Scopus)

Weak interactions in alkaline earth metal dimers by pair-density functional theory

Bao, J. J., Gagliardi, L. & Truhlar, D. G., Feb 21 2019, In : Journal of Physical Chemistry Letters. 10, 4, p. 799-805 7 p.

Research output: Contribution to journalArticle

Alkaline Earth Metals
Alkaline earth metals
alkaline earth metals
Dimers
Density functional theory
2018
10 Citations (Scopus)

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
2 Citations (Scopus)

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
9 Citations (Scopus)

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
16 Citations (Scopus)

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

Bao, J., Dong, S., Gagliardi, L. & Truhlar, D. G., Apr 10 2018, In : Journal of Chemical Theory and Computation. 14, 4, p. 2017-2025 9 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
electronics
excitation
Excitation energy
23 Citations (Scopus)

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
9 Citations (Scopus)
embedding
self consistent fields
Wave functions
dissociation
performance tests
3 Citations (Scopus)

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
Transition metals
Cations
34 Citations (Scopus)

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
8 Citations (Scopus)

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
3 Citations (Scopus)
Protons
topology
Metals
Topology
protons
27 Citations (Scopus)

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
32 Citations (Scopus)

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
10 Citations (Scopus)
Dimerization
Catalyst selectivity
dimerization
Transition metals
Catalyst activity
12 Citations (Scopus)

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
electronic spectra
Density functional theory
Physics
density functional theory
physics
4 Citations (Scopus)

Excitation spectra of retinal by multiconfiguration pair-density functional theory

Dong, S. S., Gagliardi, L. & Truhlar, D. G., 2018, In : Physical Chemistry Chemical Physics. 20, 10, p. 7265-7276

Research output: Contribution to journalArticle

12 Citations (Scopus)

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
16 Citations (Scopus)

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 journalArticle

Actinoid Series Elements
Lanthanoid Series Elements
Electronic properties
Transition metals
metal oxides