Publications

T. Chen, X. Lei, H. Demir, C.J. Cramer, L. Gagliardi, and S. J. Guy, MOF: Creating an Educational Game on Nanotechnology through Simulation-Driven Optimization, MIG ’16: Proceedings of the 9th International Conference on Motion in Games, 2016, , 39–48 . DOI: 10.1145/2994258.2994267

I.S. Kim, O.K. Farha, J. T. Hupp, L. Gagliardi, K. W. Chapman, C. Cramer, and A. B. F. Martinson, A Precise and Scalable Post-Modification of Mesoporous Metal-Organic Framework NU-1000 Via Atomic Layer Deposition, ECS Trans., 2016, 75, 93–99. DOI: 10.1149/07506.0093ecst

D. L. Miller, R. B. Siedschlag, L. J. Clouston, V. G. Young Jr., Y.-S. Chen, E. Bill, L. Gagliardi, and C. C. Lu, Redox Pairs of Diiron and Iron–Cobalt Complexes with High-Spin Ground States, Inorg. Chem., 2016, 55, 9725–9735. DOI: 10.1021/acs.inorgchem.6b01487

A. B. Thompson, D. R. Pahls, V. Bernales, L. C. Gallington, C. D. Malonzo, T. Webber, S.J. Tereniak, T. C. Wang, S. P. Desai, Z. Li, I. S. Kim, L. Gagliardi, R. L. Penn, K. W. Chapman, A. Stein, O. K. Farha, J. T. Hupp, A. B. F. Martinson∥, and C C. Lu, Installing Heterobimetallic Cobalt–Aluminum Single Sites on a Metal Organic Framework Support, Chem. Mater., 2016, 28, 6753–6762. DOI: 10.1021/acs.chemmater.6b03244

J. L. Bao, A. Sand, L. Gagliardi, and D. G. Truhlar, Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals, J. Chem. Theory Comput., 2016, 12, 4274–4283. DOI: 10.1021/acs.jctc.6b00569

K. D. Vogiatzis, E. Haldoupis, D. J. Xiao, J. R. Long, J. I. Siepmann, and L. Gagliardi, Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis, J. Phys. Chem. C, 2016, 120, 18707–18712. DOI: 10.1021/acs.jpcc.6b07115

D. Ma, G. Li Manni, J. Olsen, and L. Gagliardi, Second Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions, J. Chem. Theory Comput., 2016, 12, 3208–3213. DOI: 10.1021/acs.jctc.6b00382

P. L. Dunn, R. K. Carlson, L. Gagliardi, and I. Tonks, Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands, Dalton Trans., 2016, 45, 9892–9901. DOI: 10.1039/C6DT00431H

J. Borycz, D. Tiana, E. Haldoupis, J. C. Sung, O. K. Farha, J. I. Siepmann, and L. Gagliardi, CO₂ Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba), J. Phys. Chem. C, 2016, 120, 12819–12830 . DOI: 10.1021/acs.jpcc.6b02235

D. J. Xiao, M. I. Gonzalez, L. E. Darago, K. D. Vogiatzis, E. Haldoupis, L. Gagliardi, and J. R. Long, Selective, Tunable O₂ Binding in Cobalt(II)−Triazolate/Pyrazolate Metal−Organic Frameworks, J. Am. Chem. Soc., 2016, 138, 7161–7170. DOI: 10.1021/jacs.6b03680

M. Yabushita, P. Li, V. Bernales, H. Kobayashi, A. Fukuoka, L. Gagliardi, O.K. Farha, and A. Katz, Unprecedented selectivity in molecular recognition of carbohydrates by a metal–organic framework, Chem. Commun., 2016, 52, 7094–7097. DOI: 10.1039/C6CC03266D

C. E. Hoyer, K. Parker, L. Gagliardi, and D. G. Truhlar, The DQ and DQΦ electronic structure diabatization methods: Validation for general applications, J. Chem. Phys., 2016, 144, 194101. DOI: 10.1063/1.4948728

J. Borycz, J. Paier, P. Verma, L. E. Darago, D. J. Xiao, D. G. Truhlar, J. R. Long, and L. Gagliardi, Structural and Electronic Effects on the Properties of Fe₂(dobdc) upon Oxidation with N₂O, Inorg. Chem., 2016, 55, 4924–4934. DOI: 10.1021/acs.inorgchem.6b00467

D. Taherinia, C. E. Smith, S. Ghosh, S. O. Odoh, L. Balhorn, L. Gagliardi, C. J. Cramer, and C. D. Frisbie, Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling, ACS Nano, 2016, 10, 4372–4383. DOI: 10.1021/acsnano.5b08126

S. O. Odoh, J. Shamblin, C. A. Colla, S. Hickam, H. L. Lobeck, R. A. K. Lopez, T. Olds, J. E. S. Szymanowski, G. E. Sigmon, J. Neuefeind, W. H. Casey, M. Lang, L. Gagliardi, and P. C. Burns, Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U₂O₇, Inorg. Chem., 2016, 55, 3541–3546. DOI: 10.1021/acs.inorgchem.6b00017

C. D. Malonzo, S. M. Shaker, L. Ren, S. D. Prinslow, A. E. Platero-Prats, L. C. Gallington, J. Borycz, A. B. Thompson, T. C. Wang, O. K. Farha, J. T. Hupp, C. C. Lu, K. W. Chapman, J. C. Myers, R. L. Penn, L. Gagliardi, M. Tsapatsis, and A. Stein, Thermal Stabilization of Metal–Organic Framework-Derived Single-Site Catalytic Clusters Through Nanocasting, J. Am. Chem. Soc., 2016, 138, 2739–2748. DOI: 10.1021/jacs.5b12688

S. O. Odoh, G. L. Manni, R. K. Carlson, D. G. Truhlar, and L. Gagliardi, Separated-pair approximation and separated-pair pair-density functional theory, Chem. Sci., 2016, 7, 2399–2413. DOI: 10.1039/C5SC03321G

Z. Li, N. M. Schweitzer, A. B. League, V. Bernales, A. W. Peters, A. B. Getsoian, T. C. Wang, J. T. Miller, A. Vjunov, J. L. Fulton, J. A. Lercher, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework, J. Am. Chem. Soc., 2016, 138, 1977–1982. DOI: 10.1021/jacs.5b12515

F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, I. F. Galván, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. L. Manni, H. Lischka, D. Ma, P. Å. Malmqvist, T. Müller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata, and R. Lindh, MOLCAS 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table, J. Comp. Chem., 2016, 37, 506–541. DOI: 10.1002/jcc.24221

C. E. Hoyer, S. Ghosh, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory is as Acccurate as CASPT2 for Electronic Excitation, J. Phys. Chem. Lett., 2016, 7, 586–591. DOI: 10.1021/acs.jpclett.5b02773

D. Yang, S. O. Odoh, J. Borycz, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, Tuning Zr₆ Metal–Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts, ACS Catal., 2016, 6, 235–247. DOI: 10.1021/acscatal.5b02243

R. C. Klet, S. Tussupbayev, J. Borycz, J. R. Gallagher, M. M. Stalzer, J. T. Miller, L. Gagliardi, J. T. Hupp, T. J. Marks, C. J. Cramer, M. Delferro, and O. K. Farha , Single-Site Organozirconium Catalyst Embedded in a Metal–Organic Framework, J. Am. Chem. Soc., 2015, 137, 15680–15683. DOI: 10.1021/jacs.5b11350

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