Publications
The inquisitive nature of the Gagliardi group is what leads us to new discoveries, further research, and open possibilities as a result of our findings. We invite you to read our publications in peer-reviewed journals across the globe!
Found 473 Results
State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound
Publication Details
- Publication Number: 323
- Year: 2019
- Journal: J. Phys. Chem. A
A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine
Publication Details
- Publication Number: 322
- Year: 2019
- Journal: J. Phys. Chem. A
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics
Publication Details
- Publication Number: 321
- Year: 2019
- Journal: J. Chem. Phys.
Tuning the properties of Zr6O8 nodes in the metal organic framework UiO-66 by selection of node-bound ligands and linkers
Publication Details
- Publication Number: 320
- Year: 2019
- Journal: Chem. Mater.
R. Wei, C. A. Gaggioli, G. Li, T. Islamoglu, Z. Zhang, P. Yu, O. K. Farha, C. J. Cramer, L. Gagliardi, D. Yang, and B. C. Gates, Tuning the properties of Zr6O8 nodes in the metal organic framework UiO-66 by selection of node-bound ligands and linkers, Chem. Mater., 2019, 31, 1655–1663. DOI: 10.1021/acs.chemmater.8b05037
Assessment of MC-PDFT excitation energies for a set of QM/MM models of rhodopsins
Publication Details
- Publication Number: 319
- Year: 2019
- Journal: J. Chem. Theory Comput.
Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory
Publication Details
- Publication Number: 318
- Year: 2019
- Journal: J. Phys. Chem. Lett.
Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes
Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides
Publication Details
- Publication Number: 316
- Year: 2019
- Journal: J. Am. Chem. Soc.
S. S. Galley, S. A. Pattenaude, C. A. Gaggioli, Y. Qiao, J. M. Sperling, M. Zeller, S. Pakhira, J. L. Mendoza-Cortes, E. J. Schelter, T. E. Albrecht-Schmitt, L. Gagliardi, and S. C. Bart, Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides, J. Am. Chem. Soc., 2019, 141, 2356–2366. DOI: 10.1021/jacs.8b10251
Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method
Publication Details
- Publication Number: 315
- Year: 2019
- Journal: J. Chem. Theory Comput.
Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts
Publication Details
- Publication Number: 314
- Year: 2019
- Journal: J. Chem. Phys.
Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 313
- Year: 2019
- Journal: J. Phys. Chem. Lett.
Well-Defined Rhodium–Gallium Catalytic Sites in a Metal–Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes
Publication Details
- Publication Number: 312
- Year: 2018
- Journal: J. Am. Chem. Soc.
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
From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal–Organic Frameworks
Publication Details
- Publication Number: 311
- Year: 2018
- Journal: Inorg. Chem.
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
Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening
Publication Details
- Publication Number: 310
- Year: 2018
- Journal: J. Phys. Chem. C
Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization
Publication Details
- Publication Number: 309
- Year: 2018
- Journal: J. Am. Chem. Soc.
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
Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene
Publication Details
- Publication Number: 308
- Year: 2018
- Journal: Catal. Today
Combining Wave Function Methods with Density Functional Theory for Excited States
Theoretical Investigation of Plutonium-Based Single-Molecule Magnets
Publication Details
- Publication Number: 306
- Year: 2018
- Journal: Inorg. Chem.
State-interaction pair-density functional theory
Publication Details
- Publication Number: 305
- Year: 2018
- Journal: J. Chem. Phys.
Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2
Publication Details
- Publication Number: 304
- Year: 2018
- Journal: J. Phys. Chem. A
Cerium Metal-Organic Framework for Photocatalysis
Publication Details
- Publication Number: 303
- Year: 2018
- Journal: J. Am. Chem. Soc.
Formal Nickelate(−I) Complexes Supported by Group 13 Ions
Publication Details
- Publication Number: 302
- Year: 2018
- Journal: Angew. Chem., Int. Ed.
Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT
Publication Details
- Publication Number: 301
- Year: 2018
- Journal: J. Phys. Chem. C
Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms
Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation
Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings
Publication Details
- Publication Number: 298
- Year: 2018
- Journal: Nat. Commun.
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
Resolving Confined 7Li Dynamics of Uranyl Peroxide Capsule U24
Publication Details
- Publication Number: 297
- Year: 2018
- Journal: Inorg. Chem.
Self-Interaction Error in Density Functional Theory: An Appraisal
Publication Details
- Publication Number: 296
- Year: 2018
- Journal: J. Phys. Chem. Lett.
Computational Study of Structural and Electronic Properties of Lead-Free CsMI3 Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba)
Publication Details
- Publication Number: 295
- Year: 2018
- Journal: J. Phys. Chem. C
Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT
Publication Details
- Publication Number: 294
- Year: 2018
- Journal: J. Chem. Theory Comput.
Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?
Publication Details
- Publication Number: 293
- Year: 2018
- Journal: J. Chem. Theory Comput.
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
Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization
Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4−
Publication Details
- Publication Number: 290
- Year: 2018
- Journal: J. Chem. Phys.
Structure and Dynamics of Zr6O8 Metal–Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction
Publication Details
- Publication Number: 289
- Year: 2018
- Journal: J. Am. Chem. Soc.
Excitation Spectra of Retinal by Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 288
- Year: 2018
- Journal: Phys. Chem. Chem. Phys.
MC-PDFT can calculate singlet–triplet splittings of organic diradicals
Publication Details
- Publication Number: 287
- Year: 2018
- Journal: J. Chem. Phys.
Transition States of Spin-Forbidden Reactions
Publication Details
- Publication Number: 286
- Year: 2018
- Journal: Phys. Chem. Chem. Phys.
Active Space Dependence in Multiconfiguration Pair-Density Functional Theory
Publication Details
- Publication Number: 285
- Year: 2018
- Journal: J. Chem. Theory Comput.
Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis
Publication Details
- Publication Number: 284
- Year: 2018
- Journal: ACS Cent. Sci.
Combined Quantum Mechanical and Molecular Mechanical Method for Metal-Organic Frameworks: Proton Topologies of NU-1000
Publication Details
- Publication Number: 283
- Year: 2018
- Journal: Phys. Chem. Chem. Phys.
Analytic Gradients for Complete Active Space Pair-Density Functional Theory
Publication Details
- Publication Number: 282
- Year: 2018
- Journal: J. Chem. Theory Comput.
Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe
Publication Details
- Publication Number: 281
- Year: 2017
- Journal: J. Phys. Chem. A
Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN
Publication Details
- Publication Number: 280
- Year: 2017
- Journal: Phys. Chem. Chem. Phys.
Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error
Publication Details
- Publication Number: 279
- Year: 2017
- Journal: J. Phys. Chem. Lett.
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
Publication Details
- Publication Number: 278
- Year: 2017
- Journal: J. Chem. Phys.
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
Publication Details
- Publication Number: 277
- Year: 2017
- Journal: J. Chem. Phys.
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
Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation
Publication Details
- Publication Number: 276
- Year: 2017
- Journal: J. Phys. Chem. C
A Bimetallic Nickel–Gallium Complex Catalyzes CO2 Hydrogenation via the Intermediacy of an Anionic d10 Nickel Hydride
Publication Details
- Publication Number: 275
- Year: 2017
- Journal: J. Am. Chem. Soc.
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
Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization
Publication Details
- Publication Number: 274
- Year: 2017
- Journal: ACS Appl. Mater. Interfaces
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