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  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 journal › Article › peer-review

  • Metal-Organic Frameworks
  • field theory (physics)
  • Adsorption
  • Metals
  • adsorption
  54 Scopus citations

• Ab initio extension of the AMOEBA polarizable force field to Fe ²⁺

  Semrouni, D., Isley, W. C., Clavaguéra, C., Dognon, J. P., Cramer, C. J. & Gagliardi, L., Jul 9 2013, In: Journal of Chemical Theory and Computation. 9, 7, p. 3062-3071 10 p.

  Research output: Contribution to journal › Article › peer-review

  • field theory (physics)
  • Molecular mechanics
  • Ground state
  • Charge transfer
  • Positive ions
  24 Scopus citations

• Actinide 2-metallabiphenylenes that satisfy Hückel’s rule

  Pagano, J. K., Xie, J., Erickson, K. A., Cope, S. K., Scott, B. L., Wu, R., Waterman, R., Morris, D. E., Yang, P., Gagliardi, L. & Kiplinger, J. L., Feb 27 2020, In: Nature. 578, 7796, p. 563-567 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Actinoid Series Elements
  • Benzene
  • Zirconocene dichloride
  • Organic Chemistry
  • Alkynes
  7 Scopus citations

• Actinide metallocene hydride chemistry: C-H activation in tetramethylcyclopentadienyl ligands to form [μ-η⁵-C ₅Me₃H(CH₂)-κc ]^2- tuck-over ligands in a tetrathorium octahydride complex

  Siladke, N. A., Webster, C. L., Walensky, J. R., Takase, M. K., Ziller, J. W., Grant, D. J., Gagliardi, L. & Evans, W. J., Nov 11 2013, In: Organometallics. 32, 21, p. 6522-6531 10 p.

  Research output: Contribution to journal › Article › peer-review

  • metallocene
  • Actinoid Series Elements
  • hydrogenolysis
  • Hydrides
  • Thorium
  37 Scopus 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 journal › Article › peer-review

  • density functional theory
  • Carrier concentration
  • Molecules
  • functionals
  • virial theorem
  12 Scopus citations

• Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66

  Hastings, A. M., Ray, D., Jeong, W., Gagliardi, L., Farha, O. K. & Hixon, A. E., May 20 2020, In: Journal of the American Chemical Society. 142, 20, p. 9363-9371 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks
  • Actinoid Series Elements
  • Organic Chemistry
  • Plutonium
  • Actinides
  5 Scopus citations

• 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 journal › Article › peer-review

  • Transition metals
  • catechol
  • Screening
  • screening
  • transition metals
  4 Scopus citations

• AMOEBA force field parameterization of the azabenzenes

  Semrouni, D., Cramer, C. J. & Gagliardi, L., Jan 2015, In: Theoretical Chemistry Accounts. 134, 1, 1590.

  Research output: Contribution to journal › Article › peer-review

  • parameterization
  • Parameterization
  • field theory (physics)
  • pyridazine
  • Vibrational spectra
  7 Scopus citations

• 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 journal › Article › peer-review

  • pyrazines
  • isomers
  • orbitals
  • atomic energy levels
  • Atoms
  6 Scopus 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 journal › Article › peer-review

  • Wave functions
  • density functional theory
  • wave functions
  • gradients
  • molecular properties
  18 Scopus citations

• Analytic gradients for state-averaged multiconfiguration pair-density functional theory

  Scott, T. R., Hermes, M. R., Sand, A. M., Oakley, M. S., Truhlar, D. G. & Gagliardi, L., Jul 7 2020, In: Journal of Chemical Physics. 153, 1, 014106.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Wave functions
  • density functional theory
  • self consistent fields
  • gradients
  • Photochemical reactions

• A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory

  Pandharkar, R., Hermes, M. R., Truhlar, D. G. & Gagliardi, L., Dec 3 2020, In: Journal of Physical Chemistry Letters. 11, 23, p. 10158-10163 6 p.

  Research output: Contribution to journal › Article › peer-review

  • density functional theory
  • self consistent fields
  • Excitation energy
  • energy
  • Correlation methods

• Are Zr₆-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse

  Mondloch, J. E., Katz, M. J., Planas, N., Semrouni, D., Gagliardi, L., Hupp, J. T. & Farha, O. K., Jul 15 2014, In: Chemical Communications. 50, 64, p. 8944-8946 3 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks
  • Hydrolysis
  • Chemical stability
  • Water
  • Acetone
  178 Scopus citations

• A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics

  Ghosh, S., Asher, J. C., Gagliardi, L., Cramer, C. J. & Govind, N., Mar 14 2019, In: Journal of Chemical Physics. 150, 10, 104103.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Excited states
  • Wave functions
  • Hamiltonians
  • wave functions
  • absorption spectra
  7 Scopus citations

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

  Marín, M. D. C., De Vico, L., Dong, S. 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 journal › Article › peer-review

  • Excitation energy
  • Rhodopsin
  • Chromophores
  • Proteins
  • proteins
  5 Scopus citations

• A trigonal-prismatic hexanuclear technetium(II) bromide cluster: Solid-state synthesis and crystallographic and electronic structure

  Johnstone, E. V., Grant, D. J., Poineau, F., Fox, L., Forster, P. M., Ma, L., Gagliardi, L., Czerwinski, K. R. & Sattelberger, A. P., May 20 2013, In: Inorganic Chemistry. 52, 10, p. 5660-5662 3 p.

  Research output: Contribution to journal › Article › peer-review

  • technetium
  • Electronic structure
  • single bond
  • Stoichiometry
  • X-Ray Emission Spectrometry
  6 Scopus citations

• A two-coordinate manganese(0) complex with an unsupported Mn-Mg bond: Allowing access to low coordinate homo- and heterobimetallic compounds

  Hicks, J., Hoyer, C. E., Moubaraki, B., Manni, G. L., Carter, E., Murphy, D. M., Murray, K. S., Gagliardi, L. & Jones, C., Apr 9 2014, In: Journal of the American Chemical Society. 136, 14, p. 5283-5286 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Manganese
  • Dimers
  • Reducing Agents
  • Electrons
  • Substrates
  35 Scopus citations

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

  Bao, J. J., Dong, S. 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 journal › Article › peer-review

  • density functional theory
  • Excitation energy
  • electronics
  • excitation
  • Wave functions
  26 Scopus citations

• Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

  Jeong, W. S., Stoneburner, S. J., King, D., Li, R., Walker, A., Lindh, R. & Gagliardi, L., Apr 14 2020, In: Journal of Chemical Theory and Computation. 16, 4, p. 2389-2399 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Chemical bonds
  • machine learning
  • automation
  • chemical bonds
  • dissociation
  4 Scopus 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 journal › Article › peer-review

  • Metal-Organic Frameworks
  • Dimerization
  • Atomic layer deposition
  • Catalyst selectivity
  • ethylene
  47 Scopus citations

• 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 journal › Article › peer-review

  • Cobalt
  • Transition metals
  • Metal ions
  • cobalt
  • Metals
  51 Scopus citations

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

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

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • 1,5-cyclooctadiene
  • Lutetium
  • Cyclic voltammetry
  • Styrene
  • Catalyst supports
  16 Scopus citations

• Bioinspired Nickel Complexes Supported by an Iron Metalloligand

  Prat, J. R., Gaggioli, C. A., Cammarota, R. C., Bill, E., Gagliardi, L. & Lu, C. C., Oct 5 2020, In: Inorganic chemistry. 59, 19, p. 14251-14262 12 p.

  Research output: Contribution to journal › Article › peer-review

  • Nickel
  • Carbon Monoxide
  • Oxidation-Reduction
  • metal-metal bonding
  • Iron

• Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C₆₀

  Pratik, S. M., Gagliardi, L. & Cramer, C. J., Jan 23 2020, In: Journal of Physical Chemistry C. 124, 3, p. 1878-1887 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Porphyrins
  • Metalorganic frameworks
  • porphyrins
  • charge transfer
  • electron transfer
  6 Scopus citations

• Bulky guanidinato nickel(I) complexes: Synthesis, characterization, isomerization, and reactivity studies

  Jones, C., Schulten, C., Fohlmeister, L., Stasch, A., Murray, K. S., Moubaraki, B., Kohl, S., Ertem, M. Z., Gagliardi, L. & Cramer, C. J., Jan 24 2011, In: Chemistry - A European Journal. 17, 4, p. 1294-1303 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Isomerization
  • Ligands
  • Nickel
  • Cyclohexane
  • Isomers
  41 Scopus citations

• Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals

  Sand, A. M., Kidder, K. M., Truhlar, D. G. & Gagliardi, L., Nov 14 2019, In: Journal of Physical Chemistry A. 123, 45, p. 9809-9817 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Chemical reactions
  • Electron correlations
  • chemical reactions
  • Potential energy surfaces
  • density functional theory

• Calculation of heats of formation for Zn complexes: Comparison of density functional theory, second order perturbation theory, coupled-cluster and complete active space methods

  Weaver, M. N., Merz, K. M., Ma, D., Kim, H. J. & Gagliardi, L., Dec 10 2013, In: Journal of Chemical Theory and Computation. 9, 12, p. 5277-5285 9 p.

  Research output: Contribution to journal › Article › peer-review

  • heat of formation
  • perturbation theory
  • density functional theory
  • Dimers
  • Bond length
  19 Scopus citations

• Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

  Pham, H. Q., Bernales, V. & Gagliardi, L., Apr 10 2018, In: Journal of Chemical Theory and Computation. 14, 4, p. 1960-1968 9 p.

  Research output: Contribution to journal › Article › peer-review

  • embedding
  • self consistent fields
  • azomethane
  • single bond
  • Wave functions
  19 Scopus citations

• 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 journal › Article › peer-review

  • Metal complexes
  • Ground state
  • self consistent fields
  • Metals
  • density functional theory
  13 Scopus citations

• Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes

  Planas, N., Ono, T., Vaquer, L., Miró, P., Benet-Buchholz, J., Gagliardi, L., Cramer, C. J. & Llobet, A., 2011, In: Physical Chemistry Chemical Physics. 13, 43, p. 19480-19484 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Ruthenium
  • ruthenium
  • Carbon Dioxide
  • carbon dioxide
  • catalysts
  20 Scopus citations

• Carbon dioxide reduction catalyzed by dinuclear ruthenium polypyridyl complexes

  Ono, T., Planas, N., Mirõ, P., Ertem, M. Z., Escudero-Adán, E. C., Benet-Buchholz, J., Gagliardi, L., Cramer, C. J. & Llobet, A., Dec 2013, In: ChemCatChem. 5, 12, p. 3897-3903 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Ruthenium
  • ruthenium
  • Carbon Dioxide
  • carbon dioxide
  • catalysts
  8 Scopus citations

• 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 journal › Article › peer-review

  Open Access

  • 1-butene
  • Dimerization
  • ethylene
  • Butenes
  • Transition metals
  5 Scopus citations

• 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 journal › Article › peer-review

  • Metals
  • Cobalt
  • Amines
  • Reforming reactions
  • Catalytic Domain
  101 Scopus citations

• 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 journal › Article › peer-review

  • Dimers
  • Electronic structure
  • Dihedral angle
  • peroxides
  • Peroxides
  35 Scopus 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 journal › Article › peer-review

  • Metal-Organic Frameworks
  • Cerium
  • Ligands
  • Charge transfer
  • Metals
  88 Scopus 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 journal › Article › peer-review

  • Metalorganic frameworks
  • Oxides
  • Doping (additives)
  • Atoms
  • Metal-Organic Frameworks
  15 Scopus citations

• 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 journal › Article › peer-review

  • Adsorbates
  • Gas adsorption
  • Charge transfer
  • Hydrocarbons
  • Adsorption
  26 Scopus citations

• CO₂ adsorption in Fe₂(dobdc): A classical force field parameterized from quantum mechanical calculations

  Borycz, J., Lin, L. C., Bloch, E. D., Kim, J., Dzubak, A. L., Maurice, R., Semrouni, D., Lee, K., Smit, B. & Gagliardi, L., Jun 12 2014, In: Journal of Physical Chemistry C. 118, 23, p. 12230-12240 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Adsorption isotherms
  • Metal-Organic Frameworks
  • field theory (physics)
  • isotherms
  • Adsorption
  35 Scopus citations

• 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 journal › Article › peer-review

  • Metal-Organic Frameworks
  • Diamines
  • Phase transitions
  • Adsorption
  • Isotherms
  33 Scopus citations

• Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: Proton topologies of NU-1000

  Wu, X., Gagliardi, L. & Truhlar, D. G., 2018, In: Physical Chemistry Chemical Physics. 20, 3, p. 1778-1786 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks
  • Protons
  • topology
  • Topology
  • protons
  5 Scopus citations

• Combined triple and double bonds to uranium: The N≡U=N-H uranimine nitride molecule prepared in solid argon

  Wang, X., Andrews, L., Vlaisavljevich, B. & Gagliardi, L., Apr 18 2011, In: Inorganic Chemistry. 50, 8, p. 3826-3831 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Ground state
  • Uranium
  • solidified gases
  • Argon
  • Nitrides
  32 Scopus 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 journal › Article › peer-review

  Open Access

  • Metal-Organic Frameworks
  • Catalysis
  • Natural gas
  75 Scopus citations

• Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization

  Ye, J., Gagliardi, L., Cramer, C. J. & Truhlar, D. G., Apr 2018, In: Journal of Catalysis. 360, p. 160-167 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Dimerization
  • Metalorganic frameworks
  • Transition metals
  • Catalyst selectivity
  • ethylene
  18 Scopus 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 journal › Article › peer-review

  • perovskite
  • Perovskite
  • Structural properties
  • functionals
  • Lead
  25 Scopus citations

• Controversial electronic structures and energies of Fe₂, Fe₂⁺, and Fe₂^- resolved by RASPT2 calculations

  Hoyer, C. E., Manni, G. L., Truhlar, D. G. & Gagliardi, L., Nov 28 2014, In: Journal of Chemical Physics. 141, 20, 204309.

  Research output: Contribution to journal › Article › peer-review

  • Ground state
  • Electronic structure
  • Electrons
  • electronic structure
  • Molecules
  15 Scopus citations

• 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 journal › Article › peer-review

  • Metal-Organic Frameworks
  • Diamines
  • Amines
  • Carbon Sequestration
  • Adsorption
  616 Scopus citations

• Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)₂], An^III/IV = U, Np, and Pu

  Singh, S. K., Cramer, C. J. & Gagliardi, L., May 18 2020, In: Inorganic chemistry. 59, 10, p. 6815-6825 11 p.

  Research output: Contribution to journal › Article › peer-review

  • Actinoid Series Elements
  • Magnetic anisotropy
  • Electronic structure
  • ligands
  • electronic structure

• Defining the proton topology of the Zr₆-based metal-organic framework NU-1000

  Planas, N., Mondloch, J. E., Tussupbayev, S., Borycz, J., Gagliardi, L., Hupp, J. T., Farha, O. K. & Cramer, C. J., Nov 6 2014, In: Journal of Physical Chemistry Letters. 5, 21, p. 3716-3723 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks
  • Protons
  • topology
  • Topology
  • protons
  162 Scopus citations

• 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., 2019, In: Chemical Science. 10, 6, p. 1716-1723 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Aromatic polymers
  • Polyacetylene Polymer
  • Wave functions
  26 Scopus citations

• Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄

  Lee, K., Isley, W. C., Dzubak, A. L., Verma, P., Stoneburner, S. J., Lin, L. C., Howe, J. D., Bloch, E. D., Reed, D. A., Hudson, M. R., Brown, C. M., Long, J. R., Neaton, J. B., Smit, B., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jan 15 2014, In: Journal of the American Chemical Society. 136, 2, p. 698-704 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Metal-Organic Frameworks
  • Adsorption
  • Methane
  • Adsorbents
  • Gases
  114 Scopus citations