Publications

J. Ye, L. Gagliardi, C. J. Cramer, and D. G. Truhlar, Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization, J. Catal., 2018, 360, 160–167. DOI: 10.1016/j.jcat.2017.12.007

P. Sharma, D. G. Truhlar, and L. Gagliardi, Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO₄⁻, J. Chem. Phys., 2018, 148, 124305. DOI: 10.1063/1.5021185

D. Yang, M. A. Ortuno, V. Bernales, C. J. Cramer, L. Gagliardi, and B. C. Gates, Structure and Dynamics of Zr₆O₈ Metal–Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction, J. Am. Chem. Soc., 2018, 140, 3751–3759. DOI: 10.1021/jacs.7b13330

S. S. Dong, L. Gagliardi, and D. G. Truhlar, Excitation Spectra of Retinal by Multiconfiguration Pair-Density Functional Theory, Phys. Chem. Chem. Phys., 2018, 20, 7265–7276. DOI: 10.1039/C7CP07275A

S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi, MC-PDFT can calculate singlet–triplet splittings of organic diradicals, J. Chem. Phys., 2018, 148, 064108. DOI: 10.1063/1.5017132

B. Yang, L. Gagliardi, and D. G. Truhlar, Transition States of Spin-Forbidden Reactions, Phys. Chem. Chem. Phys., 2018, 20, 4129–4136. DOI: 10.1039/C7CP07227A

P. Sharma, D. G. Truhlar, and L. Gagliardi, Active Space Dependence in Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2018, 14, 660–669. DOI: 10.1021/acs.jctc.7b01052

V. Bernales, M. A. Ortuño, D. G. Truhlar, C. J. Cramer, and L. Gagliardi, Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis, ACS Cent. Sci., 2018, 4, 5–19. DOI: 10.1021/acscentsci.7b00500

X.-P. Wu, D. G. Truhlar, and L. Gagliardi , Combined Quantum Mechanical and Molecular Mechanical Method for Metal-Organic Frameworks: Proton Topologies of NU-1000, Phys. Chem. Chem. Phys., 2018, 20, 1778–1786. DOI: 10.1039/C7CP06751H

A. M. Sand, C. E. Hoyer, K. Sharkas, K. M. Kidder, R. Lindh, D. G. Truhlar, and L. Gagliardi, Analytic Gradients for Complete Active Space Pair-Density Functional Theory, J. Chem. Theory Comput., 2018, 14, 126–138. DOI: 10.1021/acs.jctc.7b00967

K. Sharkas, L. Gagliardi , and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe, J. Phys. Chem. A, 2017, 121, 9392–9400. DOI: 10.1021/acs.jpca.7b09779

J. J. Bao, L. Gagliardi, and D. G. Truhlar, Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN, Phys. Chem. Chem. Phys., 2017, 19, 30089–30096. DOI: 10.1039/C7CP05156E

J. L. Bao, Y. Wang, X. He, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error, J. Phys. Chem. Lett., 2017, 8, 5616–5620. DOI: 10.1021/acs.jpclett.7b02705

K. D. Vogiatzis, D. Ma, J. Olsen, L. Gagliardi, and W. A. de Jong, Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations, J. Chem. Phys., 2017, 147, 184111. DOI: 10.1063/1.4989858

S. J. Stoneburner, J. Shen, A. O. Ajala, P. Piecuch, D. G. Truhlar, and L. Gagliardi, Systematic design of active spaces for multi-reference calculations of singlet–triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data, J. Chem. Phys., 2017, 147, 164120. DOI: 10.1063/1.4998256

K. D. Vogiatzis, G. Li, E. J. M. Hensen, L. Gagliardi, and E. A. Pidko, Electronic Structure of the [Cu₃(μ-O)₃]²⁺ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation, J. Phys. Chem. C, 2017, 121, 22295–22302. DOI: 10.1021/acs.jpcc.7b08714

R. C. Cammarota, M. V. Vollmer, J. Xie, J. Ye, J. C. Linehan, S. A. Burgess, A. M. Appel, L. Gagliardi, and C. C. Lu, A Bimetallic Nickel–Gallium Complex Catalyzes CO₂ Hydrogenation via the Intermediacy of an Anionic d¹⁰ Nickel Hydride, J. Am. Chem. Soc., 2017, 139, 14244–14250. DOI: 10.1021/jacs.7b07911

V. Bernales, D. Yang, J. Yu, G. Gümüşlü, C. J. Cramer, B.C. Gates, and L. Gagliardi, Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization, ACS Appl. Mater. Interfaces, 2017, 9, 33511–33520. DOI: 10.1021/acsami.7b03858

J. Ye, L. Gagliardi, C. J. Cramer, and D. G. Truhlar, Single Ni atoms and Ni₄ clusters have similar catalytic activity for ethylene dimerization, J. Catal., 2017, 354, 278–286. DOI: 10.1016/j.jcat.2017.08.011

S. Ghosh, A. Andersen, L. Gagliardi, C. Cramer, and N. Govind, Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians, J. Chem. Theory Comput., 2017, 13, 4410–4420. DOI: 10.1021/acs.jctc.7b00618

N. H. Anderson, J. Xie, D. Ray, M. Zeller, L. Gagliardi, and S. C. Bart, Elucidating bonding preferences in tetrakis(imido)uranate(VI) dianions, Nat. Chem., 2017, 9, 850–855. DOI: 10.1038/nchem.2767

D. Yang, M. R. Momeni, H. Demir, D. R. Pahls, M. Rimoldi, T. C. Wang, O. K. Farha, J. T. Hupp, C. J. Cramer, B. C. Gates, and L. Gagliardi, Tuning the properties of metal–organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium, Faraday Discuss., 2017, 201, 195–206. DOI: 10.1039/C7FD00031F

D. R. Pahls, M. A. Ortuño, P. H. Winegar, C. J. Cramer, and L. Gagliardi, Computational Screening of Bimetal-Functionalized Zr₆O₈ MOF Nodes for Methane C–H Bond Activation, Inorg. Chem., 2017, 56, 8739–8743. DOI: 10.1021/acs.inorgchem.7b01334

A. E. Platero-Prats, A. B. League, V. Bernales, J. Ye, L. C. Gallington, A. Vjunov, N. M. Schweitzer, Z. Li, J. Zheng, B.L. Mehdi, A.J. Stevens, A. Dohnalkova, M. Balasubramanian, O.K. Farha, J. T. Hupp, N. D. Browning, J. L. Fulton, D. M. Camaioni, J. A. Lercher, D. G. Truhlar, L. Gagliardi, C. J. Cramer, and K. W. Chapman, Bridging Zirconia Nodes within a Metal–Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires, J. Am. Chem. Soc., 2017, 139, 10410–10418. DOI: 10.1021/jacs.7b04997

T. Ikuno, J. Zheng, A. Vjunov, M. Sanchez-Sanchez, M. A. Ortuño, D.R. Pahls, J.L. Fulton, D. M. Camaioni, Z. Li, D. Ray, B.L. Mehdi, N.D. Browning, O.K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and J. A. Lercher, Methane Oxidation to Methanol Catalyzed by Cu-Oxo Clusters Stabilized in NU-1000 Metal–Organic Framework, J. Am. Chem. Soc., 2017, 139, 10294–10301. DOI: 10.1021/jacs.7b02936

R. K. Carlson , D. G. Truhlar, and L. Gagliardi, On-Top Pair Density as a Measure of Left–Right Correlation in Bond Breaking, J. Phys. Chem. A, 2017, 121, 5540–5547. DOI: 10.1021/acs.jpca.7b04259

J. G. Vitillo, B. Smit, and L. Gagliardi, Introduction: Carbon Capture and Separation, Chem. Rev., 2017, 117, 9521–9523. DOI: 10.1021/acs.chemrev.7b00403

D. Ongari, D. Tiana, S. J. Stoneburner, L. Gagliardi, and B. Smit, Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks, J. Phys. Chem. C , 2017, 121, 15135–15144. DOI: 10.1021/acs.jpcc.7b02302

S. J. Stoneburner, V. Livermore, M. E. McGreal, D. Yu, K. D. Vogiatzis, R. Q. Snurr, and L. Gagliardi, Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation, J. Phys. Chem. C , 2017, 121, 10463–10469. DOI: 10.1021/acs.jpcc.7b02685

L. Wilbraham, P. Verma, D. G. Truhlar, L. Gagliardi, and I. Ciofini, Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost, J. Phys. Chem. Lett., 2017, 8, 2026–2030. DOI: 10.1021/acs.jpclett.7b00570

S. Ghosh, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Generalized-Active-Space Pair-Density Functional Theory: An Efficient Method to Study Large, Strongly Correlated, Conjugated Systems, Chem. Sci., 2017, 8, 2741–2750. DOI: 10.1039/C6SC05036K

M. Spivak, K. D. Vogiatzis, C. J. Cramer, C. de Graaf, and L.Gagliardi, Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium, J. Phys. Chem. A, 2017, 121, 1726–1733. DOI: 10.1021/acs.jpca.6b10933

M. Rimoldi, V. Bernales, J. Borycz, A. Vjunov, L. C. Gallington, A.E. Platero-Prats, I.S. Kim, J. L. Fulton, A. B. F. Martinson, J. A. Lercher, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid, Chem. Mater., 2017, 29, 1058–1068. DOI: 10.1021/acs.chemmater.6b03880

J. L. Bao, S. O. Odoh, L. Gagliardi, and D. G. Truhlar, Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs, J. Chem. Theory Comput., 2017, 13, 616–626. DOI: 10.1021/acs.jctc.6b01102

M. Dembowski, V. Bernales, J. Qiu, S. Hickam, G. Gaspar, L. Gagliardi, and P. C. Burns, Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes, Inorg. Chem., 2017, 56, 1574–1580. DOI: 10.1021/acs.inorgchem.6b02666

K. M. Peruski, V. Bernales, M. Dembowski, H. L. Lobeck, K. L. Pellegrini, G. E. Sigmon, S. Hickam, C. M. Wallace, J. E. S. Szymanowski, E. Balboni, L. Gagliardi, and P. C. Burns, Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer, Inorg. Chem., 2017, 56, 1333–1339. DOI: 10.1021/acs.inorgchem.6b02435

W. A. Ogden, S. Ghosh, M. J. Bruzek, K. A. McGarry, L. Balhorn, V. Young Jr., L. J. Purvis, S. E. Wegwerth, Z. Zhang, N. A. Serratore, C. J. Cramer, L. Gagliardi, and C. J. Douglas, Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives, Cryst. Growth Des., 2017, 17, 643–658. DOI: 10.1021/acs.cgd.6b01497

Z. Li, A. W. Peters, V. Bernales, M. A. Ortuño, N. M. Schweitzer, M. R. DeStefano, L. C. Gallington, A.E. Platero-Prats, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature, ACS Cent. Sci., 2017, 3, 31–38. DOI: 10.1021/acscentsci.6b00290

A. M. Sand, D. G. Truhlar, and L. Gagliardi, Efficient Algorithm for Multiconfiguration Pair-Density Functional Theory with Application to the Heterolytic Dissociation Energy of Ferrocene, J. Chem. Phys., 2017, 146, 034101. DOI: 10.1063/1.4973709

L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C.E. Hoyer, and J.L. Bao, Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems, Acc. Chem. Res., 2017, 50, 66–73. DOI: 10.1021/acs.accounts.6b00471

K. Kusler, S. O. Odoh, A. Silakov, M. F. Poyton, S. Pullanchery, P. S. Cremer, and L. Gagliardi, What Is the Preferred Conformation of Phosphatidylserine–Copper(II) Complexes? A Combined Theoretical and Experimental Investigation, J. Phys. Chem. B, 2016, 120, 12883–12889. DOI: 10.1021/acs.jpcb.6b10675

C. Gimbert-Suriñach, D. Moonshiram, L. Francàs, N. Planas, V. Bernales, F. Bozoglian, A. Guda, L. Mognon, I. López, M. A. Hoque, L. Gagliardi, C. J. Cramer, and A. Llobet, Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst, J. Am. Chem. Soc., 2016, 138, 15291–15294. DOI: 10.1021/jacs.6b08532

D. Yang, V. Bernales, T. Islamoglu, O.K. Farha, J. T. Hupp, C. J. Cramer, L. Gagliardi, and B. C. Gates, Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr₆ Nodes of UiO-66 and NU-1000, J. Am. Chem. Soc., 2016, 138, 15189–15196. DOI: 10.1021/jacs.6b08273

H. Noh, Y. Cui, A. W. Peters, D. R. Pahls, M. A. Ortuño, N. A. Vermeulen, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, An Exceptionally Stable Metal–Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation, J. Am. Chem. Soc., 2016, 138, 14720–14726. DOI: 10.1021/jacs.6b08898

M. A. Ortuño, V. Bernales, L. Gagliardi, and C. J. Cramer, Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation, J. Phys. Chem. C, 2016, 120, 24687–24705. DOI: 10.1021/acs.jpcc.6b06381

V. Bernales, A. B. League, Z. Li, N. M. Schweitzer, A. W. Peters, R. K. Carlson, J. T. Hupp, C. J. Cramer, O. K. Farha, and L. Gagliardi, Computationally-Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization, J. Phys. Chem. C, 2016, 120, 23576–23583. DOI: 10.1021/acs.jpcc.6b07362

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