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 499 Results


The Role of Cations in Uranyl Nanocluster Association: A Molecular Dynamics Study
Publication Details
- Publication Number: 349
- Year: 2020
- Journal: Phys. Chem. Chem. Phys.

Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60
Publication Details
- Publication Number: 348
- Year: 2020
- Journal: J. Phys. Chem. C

Periodic Electronic Structure Calculations With Density Matrix Embedding Theory
Publication Details
- Publication Number: 347
- Year: 2020
- Journal: J. Chem. Theory Comput.

The Effects of Active Site and Support on Hydrogen Elimination over Transition-Metal-Functionalized Yttria-Decorated Metal–Organic Frameworks
Publication Details
- Publication Number: 346
- Year: 2019
- Journal: Catal. Sci. Technol.

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals
Publication Details
- Publication Number: 345
- Year: 2019
- Journal: J. Phys. Chem. A


Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework
Publication Details
- Publication Number: 344
- Year: 2019
- Journal: J. Am. Chem. Soc.
M. C. Simons, J. G. Vitillo, M. Babucci, A. S. Hoffman, A. Boubnov, M. L. Beauvais, Z. Chen, C. J. Cramer, K. W. Chapman, S. R. Bare, B. C. Gates, C. C. Lu, L. Gagliardi, and A. Bhan, Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework, J. Am. Chem. Soc., 2019, 141, 18142–18151. DOI: 10.1021/jacs.9b08686

OpenMolcas: From Source Code to Insight
Publication Details
- Publication Number: 343
- Year: 2019
- Journal: J. Chem. Theory Comput.
I. F. Galván, M. Vacher, A. Alavi, C. Angeli, F. Aquilante, J. Autschbach, J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, T. A. Wesołowski, P.-O. Widmark, S. Wouters, A. Zech, J. P. Zobel, and R. Lindh, OpenMolcas: From Source Code to Insight, J. Chem. Theory Comput., 2019, 15, 5925–5964. DOI: 10.1021/acs.jctc.9b00532

On-Top Ratio for Atoms and Molecules
Publication Details
- Publication Number: 342
- Year: 2019
- Journal: J. Phys. Chem. A

Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method
Publication Details
- Publication Number: 341
- Year: 2019
- Journal: J. Phys. Chem. Lett.

Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides
Publication Details
- Publication Number: 340
- Year: 2019
- Journal: J. Am. Chem. Soc.


Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis


Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects
Publication Details
- Publication Number: 338
- Year: 2019
- Journal: Theor. Chem. Acc.

Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness
Publication Details
- Publication Number: 337
- Year: 2019
- Journal: J. Chem. Theory Comput.

Multiple Bonds in Uranium–Transition Metal Complexes
Publication Details
- Publication Number: 336
- Year: 2019
- Journal: Inorg. Chem.


In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal–Organic Framework
Publication Details
- Publication Number: 335
- Year: 2019
- Journal: J. Am. Chem. Soc.


Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems
Publication Details
- Publication Number: 334
- Year: 2019
- Journal: J. Chem. Theory Comput.

State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine
Publication Details
- Publication Number: 333
- Year: 2019
- Journal: Phys. Chem. Chem. Phys.


Lead-Free Double Perovskites Cs2InCuCl6 and (CH3NH3)2InCuCl6: Electronic, Optical, and Electrical Properties

Introduction: Computational Design of Catalysts from Molecules to Materials

Metal-Organic Frameworks with Metal Catecholates for O2/N2 Separation
Publication Details
- Publication Number: 330
- Year: 2019
- Journal: J. Phys. Chem. C

Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems
Publication Details
- Publication Number: 329
- Year: 2019
- Journal: J. Phys. Chem. C

Enhanced Fe-Centered Redox Flexibility in Fe–Ti Heterobimetallic Complexes
Publication Details
- Publication Number: 328
- Year: 2019
- Journal: Inorg. Chem.

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces
Publication Details
- Publication Number: 327
- Year: 2019
- Journal: J. Phys. Chem. A

Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal Organic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol

Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)2] by Gas Adsorption
Publication Details
- Publication Number: 325
- Year: 2019
- Journal: J. Am. Chem. Soc.
M. L. Aubrey, M. T. Kapelewski, J. F. Melville, J. Oktawiec, D. Presti, L. Gagliardi, and J. R. Long, Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)2] by Gas Adsorption, J. Am. Chem. Soc., 2019, 141, 5005–5013 . DOI: 10.1021/jacs.9b00654

Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment

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

