Publications

C. E. Smith, S. O. Odoh, S. Ghosh, L. Gagliardi, C. J. Cramer, and C. D. Frisbie, Length Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires , J. Am. Chem. Soc., 2015, 137, 15732–15741. DOI: 10.1021/jacs.5b07400

L. J. Clouston, V. Bernales, R. C. Cammarota, R. K. Carlson, E. Bill, L. Gagliardi, and C. C. Lu, Heterobimetallic Complexes that Bond Vanadium to Iron, Cobalt, and Nickel, Inorg. Chem., 2015, 54, 11559–11679. DOI: 10.1021/acs.inorgchem.5b01631

G. Li, N. Govind, M. A. Ratner, C. J. Cramer, and L. Gagliardi, Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor–Bridge–Acceptor Systems, J. Phys. Chem. Lett., 2015, 6, 4889–4897. DOI: 10.1021/acs.jpclett.5b02154

J. M. Stauber, E. D. Bloch, K. D. Vogiatzis, S. L. Zheng, R. G. Hadt, D. Hayes, L. X. Chen, L. Gagliardi, D. G. Nocera, and C. C. Cummins, Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co–O–Co Unit, J. Am. Chem. Soc., 2015, 137, 15354–15357. DOI: 10.1021/jacs.5b09827

R. J. Eisenhart, R. K. Carlson, L. J. Clouston, V. G. Young Jr., Y. Chen, E. Bill, L. Gagliardi, and C. C. Lu, Influence of Copper Oxidation State on the Bonding Electronic Structure of Cobalt-Copper Complexes, Inorg. Chem., 2015, 54, 11330–11338. DOI: 10.1021/acs.inorgchem.5b01950

C. E. Hoyer, L. Gagliardi, and D. G. Truhlar , Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions, J. Phys. Chem. Lett., 2015, 6, 4184–4188. DOI: 10.1021/acs.jpclett.5b01888

L. J. Clouston, V. Bernales, R. K. Carlson, L. Gagliardi, and C. C. Lu, Bimetallic Cobalt–Dinitrogen Complexes: Impact of the Supporting Metal on N₂ Activation, Inorg. Chem., 2015, 54, 9263–9270. DOI: 10.1021/acs.inorgchem.5b00983

R. K. Carlson, S. O. Odoh, S. J. Tereniak, C. C. Lu, and L. Gagliardi, Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal–Metal-Bonded Complexes?, J. Chem. Theory Comput., 2015, 11, 4093–4101. DOI: 10.1021/acs.inorgchem.5b01163

R. K. Carlson, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re₂Cl₈^2–, J. Chem. Theory Comput., 2015, 11, 4077–4085. DOI: 10.1021/acs.jctc.5b00609

B. Vlaisavljevich, S. Odoh, S. K. Schnell, A. L. Dzubak, K. Lee, N. Planas, J. B. Neaton, L. Gagliardi, and B. Smit, CO₂ Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks, Chem. Sci., 2015, 6, 5177–5185. DOI: 10.1039/c5sc01828e

S. Ghosh, A. L. Sonnenberger, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi , Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer, J. Chem. Theory Comput., 2015, 11, 3643–3649. DOI: 10.1021/acs.jctc.5b00456

R. J. Eisenhart, P. A. Rudd, N. Planas, D. W. Boyce, R. K. Carlson, W. B. Tolman, E. Bill, L. Gagliardi, and C. C. Lu, Pushing the Limits of Delta Bonding in Metal–Chromium Complexes with Redox Changes and Metal Swapping , Inorg. Chem., 2015, 54, 7579–7592 . DOI: 10.1021/acs.inorgchem.5b01163

E. Haldoupis , J. Borycz , H. Shi , K. D. Vogiatzis , P. Bai , W. L. Queen , L. Gagliardi , and J. I. Siepmann, 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), J. Phys. Chem. C, 2015, 119, 16058–16071. DOI: 10.1021/acs.jpcc.5b03700

I. S. Kim, J. Borycz, A. Platero-Plats, S. Tussupbayev, T. Wang, O. Farha, J. Hupp, L. Gagliardi, K. Chapman, C. J. Cramer, and A. Martinson, Targeted Single-site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition, Chem. Mater. , 2015, 27, 4772–4778. DOI: 10.1021/acs.chemmater.5b01560

K. D. Vogiatzis, G. Li Manni, S. J. Stoneburner, D. Ma, and L. Gagliardi, Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study, J. Chem. Theory Comput., 2015, 11, 3010–3021. DOI: 10.1021/acs.jctc.5b00191

S. O. Odoh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi , Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks, Chem. Rev., 2015, 115, 6051–6111. DOI: 10.1021/cr500551h

D. Yang, S. O. Odoh, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, Metal–Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes, J. Am. Chem. Soc., 2015, 137, 7391–7396. DOI: 10.1021/jacs.5b02956

P. Verma, K. Vogiatzis, N. Planas, J. Borycz, D. J. Xiao, J. R. Long, L. Gagliardi, and D. G. Truhlar, Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)–Oxo Sites in Magnesium-Diluted Fe₂(dobdc), J. Am. Chem. Soc., 2015, 137, 5770–5781. DOI: 10.1021/jacs.5b00382

J. Qiu, B. Vlaisavljevich, L. Jouffret, K. Nguyen, J. E. S. Szymanowski, L. Gagliardi, and P. C. Burns, Cation Templating and Electronic Structure Effects in Uranyl Cage Clusters Probed by the Isolation of Peroxide-Bridged Uranyl Dimers, Inorg. Chem., 2015, 54, 4445–4455. DOI: 10.1021/acs.inorgchem.5b00248

R. B. Siedschlag, V. Bernales, K. D. Vogiatzis, N. Planas, L. J. Clouston, E. Bill, L. Gagliardi, and C. C. Lu, Catalytic Silylation of Dinitrogen with a Dicobalt Complex, J. Am. Chem. Soc., 2015, 137, 4638–4641. DOI: 10.1021/acs.jctc.5b00609

N. H. Anderson, S. O. Odoh, U. J. Williams, A. J. Lewis, G. L. Wagner, J. L. Pacheco, S. A. Kozimor, L. Gagliardi, E. J. Schelter, and S. C. Bart, Investigation of the Electronic Ground States for a Reduced Pyridine(diimine) Uranium Series: Evidence for a Ligand Tetraanion Stabilized by a Uranium Dimer, J. Am. Chem. Soc., 2015, 137, 4690–4700. DOI: 10.1021/ja511867a

T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocellà, F. Giordano, S. Odoh, W. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, L. Kyuho, T. Pascal, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, and J. R. Long, Cooperative Insertion of CO₂ in Diamine-Appended Metal-Organic Frameworks, Nature, 2015, 519, 303–308. DOI: 10.1038/nature14327

A. Kovacs, R. J. M. Konings, J. K. Gibson, I. Infante, and L. Gagliardi, Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides, Chem. Rev., 2015, 115, 1725–1759. DOI: 10.1021/cr500426s

R. K. Carlson, G. Li Manni, A. L. Sonnenberger, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics, J. Chem. Theory Comput., 2015, 11, 82–90. DOI: 10.1021/ct5008235

D. Semrouni, C. J. Cramer, and L. Gagliardi, AMOEBA Force Field Parameterization of the Azabenzenes, Theor. Chem. Acc., 2015, 134, 1590. DOI: 10.1007/s00214-014-1590-6

R. J. Eisenhart, R. K. Carlson, K. M. Boyl, L. Gagliardi, and C. C. Lu, Synthesis and Redox Reactivity of a Phosphine-ligated Dichromium Paddlewheel, Inorg. Chim. Acta. , 2015, 424, 336–344. DOI: 10.1016/j.ica.2014.10.013

S. O. Odoh, G. Bondarevsky, J. Karpus, Q. Cui, C. He, R. Spezia, and L. Gagliardi, UO₂²⁺ Uptake by Proteins: Understanding the Binding Features of the Super Uranyl Binding Protein and Design of a Protein with Higher Affinity, J. Am. Chem. Soc., 2014, 136, 17484–17494. DOI: 10.1021/ja5087563

C. Hoyer, G. Li Manni, D. G. Truhlar, and L. Gagliardi, Controversial electronic structures and energies of Fe₂, Fe⁺₂, and Fe-₂ resolved by RASPT2 calculations, J. Chem. Phys., 2014, 141, 204309. DOI: 10.1063/1.4901718

S. O. Odoh, M. W. Deem, and L. Gagliardi, Preferential Location of Germanium in the UTL and IPC-2a Zeolites, J. Phys. Chem. C, 2014, 118, 26939–26946. DOI: 10.1021/jp510495w

L. Luo, L. Balhorn, B. Vlaisavljevich, D. Ma, L. Gagliardi, and D. C. Frisbie, Hopping Transport and Rectifying Behavior in Long Donor-Acceptor Molecular Wires, J. Phys. Chem. C, 2014, 118, 26485–26497. DOI: 10.1021/jp507044n

N. Planas, J. E. Mondloch, S. Tussupbayev, J. Borycz, L. Gagliardi, J. T. Hupp, O. K. Farha, and C. J. Cramer, Defining the Proton Topology of the Zr₆-Based Metal-Organic Framework NU-1000, J. Phys. Chem. Lett., 2014, 5, 3716–3723. DOI: 10.1021/jz501899j

T. K. Ronson, A. B. League, L. Gagliardi, C. J. Cramer, and J. R. Nitschke, Pyrene-Edged Fe^II₄L₆ Cages Adaptively Reconfigure during Guest Binding, J. Am. Chem. Soc., 2014, 136, 15615–15624. DOI: 10.1021/ja507617h

P. Miró, B. Vlaisavljevich, A. Dzubak, S. Hu., P. C. Burns, C. J. Cramer, R. Spezia, and L. Gagliardi, Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Application, J. Phys. Chem. C, 2014, 118, 24730–24740. DOI: 10.1021/jp504147s

N. H. Anderson, S. O. Odoh, Y. Yao, U. J. Williams, B. A. Schaefer, J. J. Kiernicki, A. J. Lewis, M. D. Goshert, P. E. Fanwick, E. J. Schelter, J. R. Walensky, L. Gagliardi, and S. C. Bart, Harnessing redox activity for the formation of uranium tris(imido) compounds, Nat. Chem., 2014, 6, 919–926. DOI: 10.1038/nchem.2009

C. E. Hoyer, X. Xu, D. Ma, L. Gagliardi, and D. G. Truhlar, Diabatization Based on the Dipole and Quadrupole: The DQ Method, J. Chem. Phys., 2014, 141, 144104. DOI: 10.1063/1.4894472

J. Hicks, C. E. Hoyer, B. Moubaraki, G. Li Manni, E. Carter, D. M. Murphy, K. S. Murray, L. Gagliardi, and C. Jones, A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Heterobimetallic Compounds, J. Am. Chem. Soc., 2014, 136, 5283–5286. DOI: 10.1021/ja5021348

D. W. Brogden, Y. Turov, M. Nippe, G. Li Manni, E. A. Hillard, R. Clérac, L. Gagliardi, and J. F. Berry, Oxidative Stretching of Metal–Metal Bonds to Their Limits, Inorg. Chem., 2014, 53, 4777–4790. DOI: 10.1021/ic5007204

M. J. Polinski, E. B. Garner, III, R. Maurice, N. Planas, J. T. Stritzinger, T. G.Parker, J. N. Cross, T. D. Green, E. V. Alekseev, S. M. Van Cleve, W. Depmeier, L. Gagliardi, M. Shatruk, K. L. Knappenberger, G. Liu, S. Skanthakumar, L. Soderholm, D. A. Dixon, and T. E. Albrecht-Schmitt, Unusual structure, bonding and properties in a californium borate, Nat. Chem., 2014, 6, 387–392. DOI: 10.1038/nchem.1896

G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi, Multi-Configuration Pair-Density Functional Theory, J. Chem. Theory Comput., 2014, 10, 3669–3680. DOI: 10.1021/ct500483t

J. E. Mondloch, M.J. Katz, N. Planas, D. Semrouni, L. Gagliardi, J. Hupp, and O. K. Farha, Are Zr₆-based MOFs Water Stable? Linker Hydrolysis vs. Capillary-Force-Driven Channel Collapse, Chem. Commun., 2014, 50, 8944–8946. DOI: 10.1039/C4CC02401J

E. D. Bloch, M. R. Hudson, J. A. Mason, S. Chavan, V. Crocellà, J. D. Howe, K. Lee, A. L. Dzubak, W. L. Queen, J. M. Zadrozny, S. J. Geier, L.-C. Lin, L. Gagliardi, B. Smit, J. B. Neaton, S. Bordiga, C. M. Brown, and J. R. Long, Reversible CO Binding Enables Tunable CO/H₂ and CO/N₂ Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations, J. Am. Chem. Soc., 2014, 136, 10752–10761. DOI: 10.1021/ja505318p

L. Andrews, X. Wang, Y. Gong, G. Kushto, B. Vlaisavljevich, and L. Gagliardi, Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon and Nitrogen, J. Phys. Chem. A, 2014, 118, 5289–5303. DOI: 10.1021/jp501637j

L. Gagliardi and E. Solomon, Preface for the Forum on Insights into Spectroscopy and Reactivity from Electronic Structure Theory, Inorg. Chem., 2014, 53, 6357–6360. DOI: 10.1021/ic5013654

D. J. Xiao, E. D. Bloch, J. A. Mason, W. L. Queen, M. R. Hudson, N. Planas, J. Borycz, A. L. Dzubak, P. Verma, K. Lee, F. Bonino, V. Crocellà, J. Yano, S. Bordiga, D. G. Truhlar, L. Gagliardi, C. M. Brown, and J. R. Long, Oxidation of Ethane to Ethanol by N₂O in a Metal–Organic Framework with Coordinatively Unsaturated Iron(II) Sites, Nat. Chem., 2014, 6, 590–595. DOI: 10.1038/nchem.1956

W. C. Isley III, S. Zarra, R. K. Carlson, R. A. Bilbeisi, T. K. Ronson, J. R. Nitschke, L. Gagliardi, and C. J. Cramer, Predicting paramagnetic ¹H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems, Phys. Chem. Chem. Phys., 2014, 16, 10620–10628. DOI: 10.1039/C4CP01478B

J. Borycz, L.-C. Lin, E. D. Bloch, J. Kim, A. L. Dzubak, R. Maurice, D. Semrouni, K. Lee, B. Smit, and L. Gagliardi, CO₂ Adsorption in Fe₂(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations, J. Phys. Chem. C, 2014, 118, 12230–12240. DOI: 10.1021/jp500313j

P. Miró, M. Z. Ertem, L. Gagliardi, and C. J. Cramer, Quantum Chemical Characterization of Water Oxidation Catalysts, Mol. Water Oxid. Catal., 2014, , . DOI: 10.1002/9781118698648.ch12

L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit, Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks, J. Chem. Theory Comput., 2014, 10, 1477–1488. DOI: 10.1021/ct500094w

R. Spezia, Y. Jeanvoine, C. Beuchat, L. Gagliardi, and R. Vuilleumier, Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis, Phys. Chem. Chem. Phys., 2014, 16, 5824–5832. DOI: 10.1039/C3CP54958E

W. Meng, A. B. League, T. K. Ronson, J. K. Clegg, W. C. Isley III, D. Semrouni, L. Gagliardi, C. J. Cramer, and J. R. Nitschke, Empirical and Theoretical Insights into the Structural Features and Host–Guest Chemistry of M₈L₄ Tube Architectures, J. Am. Chem. Soc., 2014, 136, 3972–3980. DOI: 10.1021/ja412964r