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Research Output 1993 2019

2016
96 Citations (Scopus)

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 (Scopus)

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
27 Citations (Scopus)

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
9 Citations (Scopus)

CO 2 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

Carbon Monoxide
Metals
Adsorption
adsorption
metals
1 Citation (Scopus)
Personnel
34 Citations (Scopus)

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
18 Citations (Scopus)

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
25 Citations (Scopus)
Discrete Fourier transforms
functionals
Density functional theory
fine structure
orbitals
2 Citations (Scopus)
Transition metals
Density functional theory
transition metals
density functional theory
Excited states
Ground state
Density functional theory
Charge transfer
perturbation theory
2 Citations (Scopus)

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
density functional theory
23 Citations (Scopus)

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. (Proceedings - Motion in Games 2016: 9th International Conference on Motion in Games, MIG 2016).

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

Nanotechnology
Metals
Chemical properties
589 Citations (Scopus)

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: Contribution to journalArticle

Table
Magnetic properties
Quantum chemistry
Constrained optimization
Wave functions
36 Citations (Scopus)

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation

Hoyer, C. E., Ghosh, S., Truhlar, D. G. & Gagliardi, L., Feb 4 2016, In : Journal of Physical Chemistry Letters. 7, 3, p. 586-591 6 p.

Research output: Contribution to journalArticle

Excited states
Density functional theory
Charge transfer
density functional theory
Photochemical reactions
3 Citations (Scopus)

Redox Pairs of Diiron and Iron-Cobalt Complexes with High-Spin Ground States

Miller, D. L., Siedschlag, R. B., Clouston, L. J., Young, V. G., Chen, Y. S., Bill, E., Gagliardi, L. & Lu, C. C., Oct 3 2016, In : Inorganic Chemistry. 55, 19, p. 9725-9735 11 p.

Research output: Contribution to journalArticle

Cobalt
Ground state
cobalt
Iron
Metals
22 Citations (Scopus)

Second-order perturbation theory for generalized active space self-consistent-field wave functions

Ma, D., Li Manni, G., Olsen, J. & Gagliardi, L., Jul 12 2016, In : Journal of Chemical Theory and Computation. 12, 7, p. 3208-3213 6 p.

Research output: Contribution to journalArticle

Wave functions
self consistent fields
perturbation theory
wave functions
Electron correlations
44 Citations (Scopus)

Selective, Tunable O 2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks

Xiao, D. J., Gonzalez, M. I., Darago, L. E., Vogiatzis, K. D., Haldoupis, E., Gagliardi, L. & Long, J. R., Jun 8 2016, In : Journal of the American Chemical Society. 138, 22, p. 7161-7170 10 p.

Research output: Contribution to journalArticle

Cobalt
Dimethylformamide
Metals
Adsorption
Air
21 Citations (Scopus)

Separated-pair approximation and separated-pair pair-density functional theory

Odoh, S. O., Manni, G. L., Carlson, R. K., Truhlar, D. G. & Gagliardi, L., Mar 1 2016, In : Chemical Science. 7, 3, p. 2399-2413 15 p.

Research output: Contribution to journalArticle

Density functional theory
Wave functions
Molecules
Kinetic energy
Structural properties
140 Citations (Scopus)

Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework

Li, Z., Schweitzer, N. M., League, A. B., Bernales, V., Peters, A. W., Getsoian, A. B., Wang, T. C., Miller, J. T., Vjunov, A., Fulton, J. L., Lercher, J. A., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Feb 17 2016, In : Journal of the American Chemical Society. 138, 6, p. 1977-1982 6 p.

Research output: Contribution to journalArticle

Nickel
Catalysis
Catalyst supports
Sintering
Hydrogenation
6 Citations (Scopus)

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O

Borycz, J., Paier, J., Verma, P., Darago, L. E., Xiao, D. J., Truhlar, D. G., Long, J. R. & Gagliardi, L., May 16 2016, In : Inorganic Chemistry. 55, 10, p. 4924-4934 11 p.

Research output: Contribution to journalArticle

Magnetic couplings
Metals
Oxidation
gradients
oxidation
19 Citations (Scopus)

Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst

Gimbert-Suriñach, C., Moonshiram, D., Francàs, L., Planas, N., Bernales, V., Bozoglian, F., Guda, A., Mognon, L., López, I., Hoque, M. A., Gagliardi, L., Cramer, C. J. & Llobet, A., Nov 30 2016, In : Journal of the American Chemical Society. 138, 47, p. 15291-15294 4 p.

Research output: Contribution to journalArticle

X-Ray Absorption Spectroscopy
Reaction intermediates
X ray absorption spectroscopy
Electron Spin Resonance Spectroscopy
Discrete Fourier transforms
11 Citations (Scopus)

Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands

Dunn, P. L., Carlson, R. K., Gagliardi, L. & Tonks, I. A., Jan 1 2016, In : Dalton Transactions. 45, 24, p. 9892-9901 10 p.

Research output: Contribution to journalArticle

Nickel
Metals
Ligands
Carbon Monoxide
X rays
20 Citations (Scopus)

Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U2O7

Odoh, S. O., Shamblin, J., Colla, C. A., Hickam, S., Lobeck, H. L., Lopez, R. A. K., Olds, T., Szymanowski, J. E. S., Sigmon, G. E., Neuefeind, J., Casey, W. H., Lang, M., Gagliardi, L. & Burns, P. C., Apr 18 2016, In : Inorganic Chemistry. 55, 7, p. 3541-3546 6 p.

Research output: Contribution to journalArticle

drums
Peroxides
peroxides
uranium oxides
Pressurization
17 Citations (Scopus)

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications

Hoyer, C. E., Parker, K., Gagliardi, L. & Truhlar, D. G., May 21 2016, In : Journal of Chemical Physics. 144, 19, 194101.

Research output: Contribution to journalArticle

Electronic structure
Electrostatics
quadrupoles
dipoles
electronic structure
34 Citations (Scopus)

Thermal Stabilization of Metal-Organic Framework-Derived Single-Site Catalytic Clusters through Nanocasting

Malonzo, C. D., Shaker, S. M., Ren, L., Prinslow, S. D., Platero-Prats, A. E., Gallington, L. C., Borycz, J., Thompson, A. B., Wang, T. C., Farha, O. K., Hupp, J. T., Lu, C. C., Chapman, K. W., Myers, J. C., Penn, R. L., Gagliardi, L., Tsapatsis, M. & Stein, A., Mar 2 2016, In : Journal of the American Chemical Society. 138, 8, p. 2739-2748 10 p.

Research output: Contribution to journalArticle

Catalytic Domain
Stabilization
Hot Temperature
Metals
Silicon Dioxide
49 Citations (Scopus)

Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000

Yang, D., Bernales, V., Islamoglu, T., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Nov 23 2016, In : Journal of the American Chemical Society. 138, 46, p. 15189-15196 8 p.

Research output: Contribution to journalArticle

Organic Chemistry
Surface chemistry
Oxides
Protons
Tuning
71 Citations (Scopus)

Tuning Zr 6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

Yang, D., Odoh, S. O., Borycz, J., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Jan 4 2016, In : ACS Catalysis. 6, 1, p. 235-247 13 p.

Research output: Contribution to journalArticle

Iridium
Carbon Monoxide
Catalyst supports
Ethylene
Tuning
21 Citations (Scopus)

Unprecedented selectivity in molecular recognition of carbohydrates by a metal-organic framework

Yabushita, M., Li, P., Bernales, V., Kobayashi, H., Fukuoka, A., Gagliardi, L., Farha, O. K. & Katz, A., Jan 1 2016, In : Chemical Communications. 52, 44, p. 7094-7097 4 p.

Research output: Contribution to journalArticle

Molecular recognition
Carbohydrates
Cellobiose
Metals
Dimers
8 Citations (Scopus)

What Is the Preferred Conformation of Phosphatidylserine-Copper(II) Complexes? A Combined Theoretical and Experimental Investigation

Kusler, K., Odoh, S. O., Silakov, A., Poyton, M. F., Pullanchery, S., Cremer, P. S. & Gagliardi, L., Dec 22 2016, In : Journal of Physical Chemistry B. 120, 50, p. 12883-12889 7 p.

Research output: Contribution to journalArticle

Phosphatidylserines
Lipids
lipids
Conformations
Copper
2015
38 Citations (Scopus)

Ab initio derived force fields for predicting CO2 adsorption and accessibility of metal sites in the metal-organic frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

Haldoupis, E., Borycz, J., Shi, H., Vogiatzis, K. D., Bai, P., Queen, W. L., Gagliardi, L. & Siepmann, J. I., Jul 16 2015, In : Journal of Physical Chemistry C. 119, 28, p. 16058-16071 14 p.

Research output: Contribution to journalArticle

field theory (physics)
Metals
Adsorption
adsorption
metals
6 Citations (Scopus)

AMOEBA force field parameterization of the azabenzenes

Semrouni, D., Cramer, C. J. & Gagliardi, L., Jan 1 2015, In : Theoretical Chemistry Accounts. 134, 1

Research output: Contribution to journalArticle

Parameterization
parameterization
field theory (physics)
Pyrazines
Triazines
38 Citations (Scopus)

Bimetallic Cobalt-Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation

Clouston, L. J., Bernales, V., Carlson, R. K., Gagliardi, L. & Lu, C. C., Jul 1 2015, In : Inorganic Chemistry. 54, 19, p. 9263-9270 8 p.

Research output: Contribution to journalArticle

Cobalt
cobalt
Metals
Chemical activation
activation
12 Citations (Scopus)

Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal-Metal-Bonded Complexes?

Carlson, R. K., Odoh, S. O., Tereniak, S. J., Lu, C. C. & Gagliardi, L., Sep 8 2015, In : Journal of Chemical Theory and Computation. 11, 9, p. 4093-4101 9 p.

Research output: Contribution to journalArticle

Metal complexes
Ground state
Density functional theory
self consistent fields
Metals
80 Citations (Scopus)

Catalytic Silylation of Dinitrogen with a Dicobalt Complex

Siedschlag, R. B., Bernales, V., Vogiatzis, K. D., Planas, N., Clouston, L. J., Bill, E., Gagliardi, L. & Lu, C. C., Apr 15 2015, In : Journal of the American Chemical Society. 137, 14, p. 4638-4641 4 p.

Research output: Contribution to journalArticle

Metals
Cobalt
Reforming reactions
Amines
Density functional theory
27 Citations (Scopus)

Cation templating and electronic structure effects in uranyl cage clusters probed by the isolation of peroxide-bridged uranyl dimers

Qiu, J., Vlaisavljevich, B., Jouffret, L., Nguyen, K., Szymanowski, J. E. S., Gagliardi, L. & Burns, P. C., May 4 2015, In : Inorganic Chemistry. 54, 9, p. 4445-4455 11 p.

Research output: Contribution to journalArticle

Peroxides
peroxides
Dimers
Dihedral angle
Electronic structure
22 Citations (Scopus)

CO2 induced phase transitions in diamine-appended metal-organic frameworks

Vlaisavljevich, B., Odoh, S. O., Schnell, S. K., Dzubak, A. L., Lee, K., Planas, N., Neaton, J. B., Gagliardi, L. & Smit, B., Jun 15 2015, In : Chemical Science. 6, 9, p. 5177-5185 9 p.

Research output: Contribution to journalArticle

Diamines
Phase transitions
Metals
Adsorption
Isotherms
459 Citations (Scopus)

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

McDonald, T. M., Mason, J. A., Kong, X., Bloch, E. D., Gygi, D., Dani, A., Crocellà, V., Giordanino, F., Odoh, S. O., Drisdell, W. S., Vlaisavljevich, B., Dzubak, A. L., Poloni, R., Schnell, S. K., Planas, N., Lee, K., Pascal, T., Wan, L. F., Prendergast, D., Neaton, J. B. & 6 others, Smit, B., Kortright, J. B., Gagliardi, L., Bordiga, S., Reimer, J. A. & Long, J. R., Mar 19 2015, In : Nature. 519, 7543, p. 303-308 6 p.

Research output: Contribution to journalArticle

Diamines
Amines
Gases
Metals
Adsorption
1 Citation (Scopus)

Erratum: Uranyl-Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications (J. Phys. Chem. C (2014) 118:42 (24730-24740) DOI:10.1021/jp504147s)

Miró, P., Vlaisavljevich, B., Dzubak, A. L., Hu, S., Burns, P. C., Cramer, C., Spezia, R. & Gagliardi, L., Jul 9 2015, In : Journal of Physical Chemistry C. 119, 27, 1 p.

Research output: Contribution to journalComment/debate

Nanocapsules
peroxides
Peroxides
field theory (physics)
aqueous solutions
19 Citations (Scopus)

Heterobimetallic Complexes That Bond Vanadium to Iron, Cobalt, and Nickel

Clouston, L. J., Bernales, V., Cammarota, R. C., Carlson, R. K., Bill, E., Gagliardi, L. & Lu, C. C., Dec 21 2015, In : Inorganic Chemistry. 54, 24, p. 11669-11679 11 p.

Research output: Contribution to journalArticle

Vanadium
Cobalt
Nickel
Magnetic susceptibility
vanadium
21 Citations (Scopus)

Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems

Li, G., Govind, N., Ratner, M. A., Cramer, C. J. & Gagliardi, L., Dec 17 2015, In : Journal of Physical Chemistry Letters. 6, 24, p. 4889-4897 9 p.

Research output: Contribution to journalArticle

Charge transfer
charge transfer
Hamiltonians
Polarons
Polynucleotides
6 Citations (Scopus)

Influence of Copper Oxidation State on the Bonding and Electronic Structure of Cobalt-Copper Complexes

Eisenhart, R. J., Carlson, R. K., Clouston, L. J., Young, V. G., Chen, Y. S., Bill, E., Gagliardi, L. & Lu, C. C., Nov 9 2015, In : Inorganic Chemistry. 54, 23, p. 11330-11338 9 p.

Research output: Contribution to journalArticle

Cobalt
Electronic structure
Copper
cobalt
electronic structure
34 Citations (Scopus)

Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer

Anderson, N. H., Odoh, S. O., Williams, U. J., Lewis, A. J., Wagner, G. L., Pacheco, J. L., Kozimor, S. A., Gagliardi, L., Schelter, E. J. & Bart, S. C., Apr 15 2015, In : Journal of the American Chemical Society. 137, 14, p. 4690-4700 11 p.

Research output: Contribution to journalArticle

Uranium
Dimers
Pyridine
Ground state
Ligands
38 Citations (Scopus)

Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires

Smith, C. E., Odoh, S. O., Ghosh, S., Gagliardi, L., Cramer, C. J. & Frisbie, C. D., Dec 23 2015, In : Journal of the American Chemical Society. 137, 50, p. 15732-15741 10 p.

Research output: Contribution to journalArticle

Thiophenes
Thiophene
Spectrum Analysis
Wire
Click Chemistry
62 Citations (Scopus)

Mechanism of oxidation of ethane to ethanol at Iron(IV)-oxo sites in magnesium-diluted Fe2(dobdc)

Verma, P., Vogiatzis, K. D., Planas, N., Borycz, J., Xiao, D. J., Long, J. R., Gagliardi, L. & Truhlar, D. G., May 6 2015, In : Journal of the American Chemical Society. 137, 17, p. 5770-5781 12 p.

Research output: Contribution to journalArticle

Ethane
Hydroxylation
Magnesium
Ethanol
Iron
124 Citations (Scopus)

Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes

Yang, D., Odoh, S. O., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Jun 17 2015, In : Journal of the American Chemical Society. 137, 23, p. 7391-7396 6 p.

Research output: Contribution to journalArticle

Iridium
Carbon Monoxide
Catalyst supports
Metals
Infrared Rays
33 Citations (Scopus)

Multiconfiguration pair-density functional theory: Barrier heights and main group and transition metal energetics

Carlson, R. K., Li Manni, G., Sonnenberger, A. L., Truhlar, D. G. & Gagliardi, L., Jan 13 2015, In : Journal of Chemical Theory and Computation. 11, 1, p. 82-90 9 p.

Research output: Contribution to journalArticle

Wave functions
Transition metals
Density functional theory
transition metals
density functional theory
37 Citations (Scopus)
Dimers
Transition metals
Density functional theory
transition metals
dimers