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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 442 Results

Electronic Structure - Modeling Properties

On-Top Ratio for Atoms and Molecules

Publication Details

  • Authors: R. K. Carlson, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 342
  • Year: 2019
  • Journal: J. Phys. Chem. A
External Link

R. K. Carlson, D. G. Truhlar, and L. Gagliardi, On-Top Ratio for Atoms and Molecules, J. Phys. Chem. A, 2019, 123, 8294–8304. DOI: 10.1021/acs.jpca.9b04259

Electronic Structure - Modeling Properties

Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

Publication Details

  • Authors: R. Pandharkar, M. R. Hermes, C. J. Cramer, and L. Gagliardi
  • Publication Number: 341
  • Year: 2019
  • Journal: J. Phys. Chem. Lett.
External Link

R. Pandharkar, M. R. Hermes, C. J. Cramer, and L. Gagliardi, Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method, J. Phys. Chem. Lett., 2019, 10, 5507–5513. DOI: 10.1021/acs.jpclett.9b02077

Catalysis

Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides

Publication Details

  • Authors: C. A. Gaggioli, J. Sauer, and L. Gagliardi
  • Publication Number: 340
  • Year: 2019
  • Journal: J. Am. Chem. Soc.
External Link

C. A. Gaggioli, J. Sauer, and L. Gagliardi, Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides, J. Am. Chem. Soc., 2019, 141, 14603–14611. DOI: 10.1021/jacs.9b04006

Catalysis Electronic Structure - Modeling Properties

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

Publication Details

  • Authors: C. A. Gaggioli, S. J. Stoneburner, C. J. Cramer, and L. Gagliardi
  • Publication Number: 339
  • Year: 2019
  • Journal: ACS Catal.
External Link

C. A. Gaggioli, S. J. Stoneburner, C. J. Cramer, and L. Gagliardi, Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis, ACS Catal., 2019, 9, 8481–8502. DOI: 10.1021/acscatal.9b01775

Catalysis Reticular Frameworks

Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects

Publication Details

  • Authors: B. Yang, X.-P. Wu, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 338
  • Year: 2019
  • Journal: Theor. Chem. Acc.
External Link

B. Yang, X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects, Theor. Chem. Acc., 2019, 138, 107. DOI: 10.1007/s00214-019-2498-y

Electronic Structure - Modeling Properties

Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness

Publication Details

  • Authors: S. S. Dong, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 337
  • Year: 2019
  • Journal: J. Chem. Theory Comput.
External Link

S. S. Dong, L. Gagliardi, and D. G. Truhlar, Nature of the 11Bu and 21Ag Excited States of Butadiene and the Goldilocks Principle of Basis Set Diffuseness, J. Chem. Theory Comput., 2019, 15, 4591–4601. DOI: 10.1021/acs.jctc.9b00549

Actinides

Multiple Bonds in Uranium–Transition Metal Complexes

Publication Details

  • Authors: P. Sharma, D. R. Pahls, B. L. Ramirez, C. C. Lu, and L. Gagliardi
  • Publication Number: 336
  • Year: 2019
  • Journal: Inorg. Chem.
External Link

P. Sharma, D. R. Pahls, B. L. Ramirez, C. C. Lu, and L. Gagliardi, Multiple Bonds in Uranium–Transition Metal Complexes, Inorg. Chem., 2019, 58, 10139–10147. DOI: 10.1021/acs.inorgchem.9b01264

Actinides Reticular Frameworks

In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal–Organic Framework

Publication Details

  • Authors: S. E. Gilson, P. Li, J. E. S. Szymanowski, J. White, D. Ray, L. Gagliardi, O. K. Farha, and P. C. Burns
  • Publication Number: 335
  • Year: 2019
  • Journal: J. Am. Chem. Soc.
External Link

S. E. Gilson, P. Li, J. E. S. Szymanowski, J. White, D. Ray, L. Gagliardi, O. K. Farha, and P. C. Burns, In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal–Organic Framework, J. Am. Chem. Soc., 2019, 141, 11842–11846. DOI: 10.1021/jacs.9b06187

Classical Simulations Electronic Structure - Methods

Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems

Publication Details

  • Authors: X.-P. Wu, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 334
  • Year: 2019
  • Journal: J. Chem. Theory Comput.
External Link

X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems, J. Chem. Theory Comput., 2019, 15, 4208–4217. DOI: 10.1021/acs.jctc.9b00274

Electronic Structure - Methods

State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine

Publication Details

  • Authors: C. Zhou, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 333
  • Year: 2019
  • Journal: Phys. Chem. Chem. Phys.
External Link

C. Zhou, L. Gagliardi, and D. G. Truhlar, State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine, Phys. Chem. Chem. Phys., 2019, 21, 13486–13493. DOI: 10.1039/C9CP02240F

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

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

Publication Details

  • Authors: H. Q. Pham, R. J. Holmes, E. Aydil, and L. Gagliardi
  • Publication Number: 332
  • Year: 2019
  • Journal: Nanoscale
External Link

H. Q. Pham, R. J. Holmes, E. Aydil, and L. Gagliardi, Lead-Free Double Perovskites Cs2InCuCl6 and (CH3NH3)2InCuCl6: Electronic, Optical, and Electrical Properties, Nanoscale, 2019, 11, 11173–11182. DOI: 10.1039/C9NR01645G

Catalysis

Introduction: Computational Design of Catalysts from Molecules to Materials

Publication Details

  • Authors: D. Ess, L. Gagliardi, and S. Hammes-Schiffer
  • Publication Number: 331
  • Year: 2019
  • Journal: Chem. Rev.
External Link

D. Ess, L. Gagliardi, and S. Hammes-Schiffer, Introduction: Computational Design of Catalysts from Molecules to Materials, Chem. Rev., 2019, 119, 6507–6508. DOI: 10.1021/acs.chemrev.9b00296

Reticular Frameworks

Metal-Organic Frameworks with Metal Catecholates for O2/N2 Separation

Publication Details

  • Authors: H. Demir, S. Stoneburner, W. Jeong, D. Ray, X. Zhang, O. K. Farha, C. J. Cramer, J. I. Siepmann, and L. Gagliardi
  • Publication Number: 330
  • Year: 2019
  • Journal: J. Phys. Chem. C
External Link

H. Demir, S. Stoneburner, W. Jeong, D. Ray, X. Zhang, O. K. Farha, C. J. Cramer, J. I. Siepmann, and L. Gagliardi, Metal-Organic Frameworks with Metal Catecholates for O2/N2 Separation, J. Phys. Chem. C, 2019, 123, 12935–12946. DOI: 10.1021/acs.jpcc.9b02848

Electronic Structure - Methods

Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems

Publication Details

  • Authors: D. Presti, S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 329
  • Year: 2019
  • Journal: J. Phys. Chem. C
External Link

D. Presti, S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi, Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems, J. Phys. Chem. C, 2019, 123, 11899–11907. DOI: 10.1021/acs.jpcc.9b00222

Electronic Structure - Modeling Properties

Enhanced Fe-Centered Redox Flexibility in Fe–Ti Heterobimetallic Complexes

Publication Details

  • Authors: J. T. Moore, S. Chatterjee, M. Tarrago, L. J. Clouston, S. Sproules, E. Bill, V. Bernales, L. Gagliardi, S. Ye, K. M. Lancaster, and C. C. Lu
  • Publication Number: 328
  • Year: 2019
  • Journal: Inorg. Chem.
External Link

J. T. Moore, S. Chatterjee, M. Tarrago, L. J. Clouston, S. Sproules, E. Bill, V. Bernales, L. Gagliardi, S. Ye, K. M. Lancaster, and C. C. Lu, Enhanced Fe-Centered Redox Flexibility in Fe–Ti Heterobimetallic Complexes, Inorg. Chem., 2019, 58, 6199–6214. DOI: 10.1021/acs.inorgchem.9b00442

Electronic Structure - Methods

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces

Publication Details

  • Authors: C. Zhou, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 327
  • Year: 2019
  • Journal: J. Phys. Chem. A
External Link

C. Zhou, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces, J. Phys. Chem. A, 2019, 123, 3389–3394. DOI: 10.1021/acs.jpca.8b12479

Reticular Frameworks

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

Publication Details

  • Authors: J. G. Vitillo, A. Bhan, C. J. Cramer, C. C. Lu, and L. Gagliardi
  • Publication Number: 326
  • Year: 2019
  • Journal: ACS Catal.
External Link

J. G. Vitillo, A. Bhan, C. J. Cramer, C. C. Lu, and L. Gagliardi, 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, ACS Catal., 2019, 9, 2870–2879. DOI: 10.1021/acscatal.8b04813

Electronic Structure - Modeling Properties

Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)2] by Gas Adsorption

Publication Details

  • Authors: M. L. Aubrey, M. T. Kapelewski, J. F. Melville, J. Oktawiec, D. Presti, L. Gagliardi, and J. R. Long
  • Publication Number: 325
  • Year: 2019
  • Journal: J. Am. Chem. Soc.
External Link

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

Catalysis

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

Publication Details

  • Authors: B. L. Ramirez, P. Sharma, R. J. Eisenhart, L. Gagliardi, and C. C. Lu
  • Publication Number: 324
  • Year: 2019
  • Journal: Chem. Sci.
External Link

B. L. Ramirez, P. Sharma, R. J. Eisenhart, L. Gagliardi, and C. C. Lu, Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment, Chem. Sci., 2019, 10, 3375–3384. DOI: 10.1039/C8SC04712J

Electronic Structure - Methods

State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound

Publication Details

  • Authors: S. S. Dong, K. Benchen Huang, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 323
  • Year: 2019
  • Journal: J. Phys. Chem. A
External Link

S. S. Dong, K. Benchen Huang, L. Gagliardi, and D. G. Truhlar, State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound, J. Phys. Chem. A, 2019, 123, 2100–2106. DOI: 10.1021/acs.jpca.9b01301

Electronic Structure - Modeling Properties

A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine

Publication Details

  • Authors: T. Scott, R. Nieman, A. Luxon, B. Zhang, H. Lischka, L. Gagliardi, and C. A. Parish
  • Publication Number: 322
  • Year: 2019
  • Journal: J. Phys. Chem. A
External Link

T. Scott, R. Nieman, A. Luxon, B. Zhang, H. Lischka, L. Gagliardi, and C. A. Parish, A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine, J. Phys. Chem. A, 2019, 123, 2049–2057. DOI: 10.1021/acs.jpca.8b12440

Electronic Structure - Modeling Properties

A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics

Publication Details

  • Authors: S. Ghosh, J. C. Asher, L. Gagliardi, C. J. Cramer, and N. Govind
  • Publication Number: 321
  • Year: 2019
  • Journal: J. Chem. Phys.
External Link

S. Ghosh, J. C. Asher, L. Gagliardi, C. J. Cramer, and N. Govind, A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics, J. Chem. Phys., 2019, 150, 104103. DOI: 10.1063/1.5061746

Reticular Frameworks

Tuning the properties of Zr6O8 nodes in the metal organic framework UiO-66 by selection of node-bound ligands and linkers

Publication Details

  • Authors: 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
  • Publication Number: 320
  • Year: 2019
  • Journal: Chem. Mater.
External Link

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

Electronic Structure - Methods

Assessment of MC-PDFT excitation energies for a set of QM/MM models of rhodopsins

Publication Details

  • Authors: M. del Carmen Marín, L. De Vico, S. S. Dong, L. Gagliardi, D. G. Truhlar, and M. Olivucci
  • Publication Number: 319
  • Year: 2019
  • Journal: J. Chem. Theory Comput.
External Link

M. del Carmen Marín, L. De Vico, S. S. Dong, L. Gagliardi, D. G. Truhlar, and M. Olivucci, Assessment of MC-PDFT excitation energies for a set of QM/MM models of rhodopsins, J. Chem. Theory Comput., 2019, 15, 1915–1923. DOI: 10.1021/acs.jctc.8b01069

Electronic Structure - Methods

Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory

Publication Details

  • Authors: J. J. Bao, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 318
  • Year: 2019
  • Journal: J. Phys. Chem. Lett.
External Link

J. J. Bao, L. Gagliardi, and D. G. Truhlar, Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory, J. Phys. Chem. Lett., 2019, 10, 799–805. DOI: 10.1021/acs.jpclett.8b03846

Electronic Structure - Methods

Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes

Publication Details

  • Authors: P. Sharma, V. Bernales, S. Knecht, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 317
  • Year: 2019
  • Journal: Chem. Sci.
External Link

P. Sharma, V. Bernales, S. Knecht, D. G. Truhlar, and L. Gagliardi, Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes, Chem. Sci., 2019, 10, 1716–1723. DOI: 10.1039/C8SC03569E

Actinides

Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides

Publication Details

  • Authors: 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
  • Publication Number: 316
  • Year: 2019
  • Journal: J. Am. Chem. Soc.
External Link

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

Electronic Structure - Methods

Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method

Publication Details

  • Authors: M. R. Hermes and L. Gagliardi
  • Publication Number: 315
  • Year: 2019
  • Journal: J. Chem. Theory Comput.
External Link

M. R. Hermes and L. Gagliardi, Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method, J. Chem. Theory Comput., 2019, 15, 972–986. DOI: 10.1021/acs.jctc.8b01009

Reticular Frameworks

Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts

Publication Details

  • Authors: X.-P. Wu, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 314
  • Year: 2019
  • Journal: J. Chem. Phys.
External Link

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

Electronic Structure - Methods

Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: P. Sharma, V. Bernales, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 313
  • Year: 2019
  • Journal: J. Phys. Chem. Lett.
External Link

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

Catalysis Reticular Frameworks

Well-Defined Rhodium–Gallium Catalytic Sites in a Metal–Organic Framework: Promoter-Controlled Selectivity in Alkyne Semihydrogenation to E-Alkenes

Publication Details

  • Authors: 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
  • Publication Number: 312
  • Year: 2018
  • Journal: J. Am. Chem. Soc.
External Link

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

Reticular Frameworks

From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal–Organic Frameworks

Publication Details

  • Authors: T. Islamoglu, D. Ray, P. Li, M. B. Majewski, I. Akpinar, X. Zhang, C. J. Cramer, L. Gagliardi, and O. K. Farha
  • Publication Number: 311
  • Year: 2018
  • Journal: Inorg. Chem.
External Link

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

Electronic Structure - Methods

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

Publication Details

  • Authors: S. J. Stoneburner and L. Gagliardi
  • Publication Number: 310
  • Year: 2018
  • Journal: J. Phys. Chem. C
External Link

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

Catalysis Reticular Frameworks

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

Publication Details

  • Authors: 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
  • Publication Number: 309
  • Year: 2018
  • Journal: J. Am. Chem. Soc.
External Link

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

Catalysis

Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene

Publication Details

  • Authors: S. Pellizzeri, M. Barona, P. Miro, P. Liao, L. Gagliardi, R. Q. Snurr, and R. B. Getman
  • Publication Number: 308
  • Year: 2018
  • Journal: Catal. Today
External Link

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

Electronic Structure - Methods

Combining Wave Function Methods with Density Functional Theory for Excited States

Publication Details

  • Authors: S. Ghosh, P. Verma, C. J. Cramer, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 307
  • Year: 2018
  • Journal: Chem. Rev.
External Link

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

Molecular Qubits and Magnets

Theoretical Investigation of Plutonium-Based Single-Molecule Magnets

Publication Details

  • Authors: C. A. Gaggioli and L. Gagliardi
  • Publication Number: 306
  • Year: 2018
  • Journal: Inorg. Chem.
External Link

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

Electronic Structure - Methods

State-interaction pair-density functional theory

Publication Details

  • Authors: A. M. Sand, C. E. Hoyer, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 305
  • Year: 2018
  • Journal: J. Chem. Phys.
External Link

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

Electronic Structure - Modeling Properties

Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P4 to Two P2

Publication Details

  • Authors: M. S. Oakley, J. J. Bao, M. Klobukowski, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 304
  • Year: 2018
  • Journal: J. Phys. Chem. A
External Link

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

Catalysis Reticular Frameworks

Cerium Metal-Organic Framework for Photocatalysis

Publication Details

  • Authors: X.-P. Wu, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 303
  • Year: 2018
  • Journal: J. Am. Chem. Soc.
External Link

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

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

Formal Nickelate(−I) Complexes Supported by Group 13 Ions

Publication Details

  • Authors: M. Vollmer, J. Xie, R. Cammarota, V. Young Jr., E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 302
  • Year: 2018
  • Journal: Angew. Chem., Int. Ed.
External Link

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

Catalysis

Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT

Publication Details

  • Authors: D. Presti , D. G. Truhlar, and L. Gagliardi
  • Publication Number: 301
  • Year: 2018
  • Journal: J. Phys. Chem. C
External Link

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

Classical Simulations Electronic Structure - Methods

Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

Publication Details

  • Authors: X.-P. Wu, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 300
  • Year: 2018
  • Journal: Molecules
External Link

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

Catalysis

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation

Publication Details

  • Authors: J. Ye, R. C. Cammarota, J. Xie, M. V. Vollmer, D. G. Truhlar, C. J. Cramer, C. C. Lu, and L. Gagliardi
  • Publication Number: 299
  • Year: 2018
  • Journal: ACS Catal.
External Link

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

Electronic Structure - Modeling Properties

Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings

Publication Details

  • Authors: 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
  • Publication Number: 298
  • Year: 2018
  • Journal: Nat. Commun.
External Link

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

Electronic Structure - Modeling Properties

Resolving Confined 7Li Dynamics of Uranyl Peroxide Capsule U24

Publication Details

  • Authors: J. Xie, H. A. Neal, J. Szymanowski, P. C. Burns, T. M. Alam, M. Nyman, and L. Gagliardi
  • Publication Number: 297
  • Year: 2018
  • Journal: Inorg. Chem.
External Link

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

Electronic Structure - Methods

Self-Interaction Error in Density Functional Theory: An Appraisal

Publication Details

  • Authors: J. L. Bao, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 296
  • Year: 2018
  • Journal: J. Phys. Chem. Lett.
External Link

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

Electronic Structure - Modeling Properties

Computational Study of Structural and Electronic Properties of Lead-Free CsMI3 Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba)

Publication Details

  • Authors: D. Ray, C. Clark, H. Q. Pham, J. Borycz, R. J. Holmes, E. S. Aydil, and L. Gagliardi
  • Publication Number: 295
  • Year: 2018
  • Journal: J. Phys. Chem. C
External Link

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

Electronic Structure - Methods

Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT

Publication Details

  • Authors: J. J. Bao, S. S. Dong, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 294
  • Year: 2018
  • Journal: J. Chem. Theory Comput.
External Link

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

Electronic Structure - Methods

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

  • Authors: H. Q. Pham, V. Bernales, and L. Gagliardi
  • Publication Number: 293
  • Year: 2018
  • Journal: J. Chem. Theory Comput.
External Link

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