Publications

X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts, J. Chem. Phys., 2019, 150, 41701. DOI: 10.1063/1.5043538

P. Sharma, V. Bernales, D. G. Truhlar, and L. Gagliardi, Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory, J. Phys. Chem. Lett., 2019, 10, 75–81. DOI: 10.1021/acs.jpclett.8b03277

S. P. Desai, J. Ye, J. Zheng, M. S. Ferrandon, T. E. Webber, A. E. Platero-Prats, J. Duan, P. Garcia-Holley, D. M. Camaioni, K. W. Chapman, M. Delferro, O. K. Farha, J. L. Fulton, L. Gagliardi, J. A. Lercher, R. L. Penn, A. Stein, and C. C. Lu, Well-Defined Rhodium–Gallium Catalytic Sites in a Metal–Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes, J. Am. Chem. Soc., 2018, 140, 15309–15318. DOI: 10.1021/jacs.8b08550

T. Islamoglu, D. Ray, P. Li, M. B. Majewski, I. Akpinar, X. Zhang, C. J. Cramer, L. Gagliardi, and O. K. Farha, From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal–Organic Frameworks, Inorg. Chem., 2018, 57, 13246–13251. DOI: 10.1021/acs.inorgchem.8b01748

S. J. Stoneburner and L. Gagliardi, Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening, J. Phys. Chem. C, 2018, 122, 22345–22351. DOI: 10.1021/acs.jpcc.8b03599

J. Liu, J. Ye, Z. Li, K.-i. Otake , Y. Liao, A. W. Peters, H. Noh, D. G. Truhlar, L. Gagliardi, C. J. Cramer, O. K. Farha, and J. T. Hupp, Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization, J. Am. Chem. Soc., 2018, 140, 11174–11178. DOI: 10.1021/jacs.8b06006

S. Pellizzeri, M. Barona, P. Miro, P. Liao, L. Gagliardi, R. Q. Snurr, and R. B. Getman, Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene, Catal. Today, 2018, 312, 149–157. DOI: 10.1016/j.cattod.2018.02.024

S. Ghosh, P. Verma, C. J. Cramer, L. Gagliardi, and D. G. Truhlar, Combining Wave Function Methods with Density Functional Theory for Excited States, Chem. Rev., 2018, 118, 7249–7292. DOI: 10.1021/acs.chemrev.8b00193

C. A. Gaggioli and L. Gagliardi, Theoretical Investigation of Plutonium-Based Single-Molecule Magnets, Inorg. Chem., 2018, 57, 8098–8105. DOI: 10.1021/acs.inorgchem.8b00170

A. M. Sand, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi, State-interaction pair-density functional theory, J. Chem. Phys., 2018, 149, 024106. DOI: 10.1063/1.5036727

M. S. Oakley, J. J. Bao, M. Klobukowski, D. G. Truhlar, and L. Gagliardi, Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P₄ to Two P₂, J. Phys. Chem. A, 2018, 122, 5742–5749. DOI: 10.1021/acs.jpca.7b12366

X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Cerium Metal-Organic Framework for Photocatalysis, J. Am. Chem. Soc., 2018, 140, 7904–7912. DOI: 10.1021/jacs.8b03613

M. Vollmer, J. Xie, R. Cammarota, V. Young Jr., E. Bill, L. Gagliardi, and C. C. Lu, Formal Nickelate(−I) Complexes Supported by Group 13 Ions, Angew. Chem., Int. Ed., 2018, 57, 7815–7819. DOI: 10.1002/anie.201803356

D. Presti , D. G. Truhlar, and L. Gagliardi, Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT, J. Phys. Chem. C, 2018, 122, 12061–12070. DOI: 10.1021/acs.jpcc.8b01844

X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms, Molecules, 2018, 23, 1309. DOI: 10.3390/molecules23061309

J. Ye, R. C. Cammarota, J. Xie, M. V. Vollmer, D. G. Truhlar, C. J. Cramer, C. C. Lu, and L. Gagliardi, Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO₂ Hydrogenation, ACS Catal., 2018, 8, 4955–4968. DOI: 10.1021/acscatal.8b00803

A. J. Wooles, D. P. Mills, F. Tuna, E. J. L. McInnes, G. T. W. Law, A. J. Fuller, F. Kremer, M. Ridgway, W. Lewis, L. Gagliardi, B. Vlaisavljevich, and S. T. Liddle, Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings, Nat. Commun., 2018, 9, 2097. DOI: 10.1038/s41467-018-04560-7

J. Xie, H. A. Neal, J. Szymanowski, P. C. Burns, T. M. Alam, M. Nyman, and L. Gagliardi, Resolving Confined ⁷Li Dynamics of Uranyl Peroxide Capsule U₂₄, Inorg. Chem., 2018, 57, 5514–5525. DOI: 10.1021/acs.inorgchem.8b00474

J. L. Bao, L. Gagliardi, and D. G. Truhlar, Self-Interaction Error in Density Functional Theory: An Appraisal, J. Phys. Chem. Lett., 2018, 9, 2353–2358. DOI: 10.1021/acs.jpclett.8b00242

D. Ray, C. Clark, H. Q. Pham, J. Borycz, R. J. Holmes, E. S. Aydil, and L. Gagliardi, Computational Study of Structural and Electronic Properties of Lead-Free CsMI₃ Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba), J. Phys. Chem. C, 2018, 122, 7838–7848. DOI: 10.1021/acs.jpcc.8b00226

J. J. Bao, S. S. Dong, L. Gagliardi, and D. G. Truhlar, Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT, J. Chem. Theory Comput., 2018, 14, 2017–2025. DOI: 10.1021/acs.jctc.8b00032

H. Q. Pham, V. Bernales, and L. Gagliardi, Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?, J. Chem. Theory Comput., 2018, 14, 1960–1968. DOI: 10.1021/acs.jctc.7b01248

M. C. Simons, M. A. Ortuño, V. Bernales, C. A. Gaggioli, C. J. Cramer, A. Bhan, and L. Gagliardi, 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, ACS Catal., 2018, 8, 2864–2869. DOI: 10.1021/acscatal.8b00012

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