Skip to main content

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 421 Results

Quantum Computing

Localized Quantum Chemistry on Quantum Computers

Publication Details

  • Authors: M. Otten, M. R. Hermes, R. Pandharkar, Y. Alexeev, S. K. Gray, and L. Gagliardi
  • Publication Number: 421
  • Year: 2022
  • Journal: arXiv preprint
External Link

M. Otten, M. R. Hermes, R. Pandharkar, Y. Alexeev, S. K. Gray, and L. Gagliardi, Localized Quantum Chemistry on Quantum Computers, arXiv preprint , 2022, Article ASAP. DOI: 10.48550/arXiv.2203.02012

Electronic Structure - Methods

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: P. Sharma, A. J. Jenkins, G. Scalmani, M. J. Frisch, D. G. Truhlar, L. Gagliardi, and X. Li
  • Publication Number: 420
  • Year: 2022
  • Journal: J. Chem. Theory Comput.
External Link

P. Sharma, A. J. Jenkins, G. Scalmani, M. J. Frisch, D. G. Truhlar, L. Gagliardi, and X. Li, Exact-Two-Component Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2022, Article ASAP. DOI: 10.1021/acs.jctc.2c00062

Electronic Structure - Modeling Properties

One-electron Bonds in Copper-Aluminum and Copper-Gallium Complexes

Publication Details

  • Authors: C. Lu, M. Dorantes, M. Vollmer, T. Scott, B. Graziano, V. Young, Jr., B. Eckhard, and L. Gagliardi
  • Publication Number: 419
  • Year: 2022
  • Journal: Chem. Sci.
External Link

D. Wu, C. Zhou, J. J. Bao, L. Gagliardi, and D. G. Truhlar, One-electron Bonds in Copper-Aluminum and Copper-Gallium Complexes, Chem. Sci., 2022, Article ASAP. DOI: 10.1039/D2SC01998A

Electronic Structure - Methods Molecular Qubits and Magnets

Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: D. Wu, C. Zhou, J. J. Bao, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 418
  • Year: 2022
  • Journal: J. Chem. Theory Comput.
External Link

D. Wu, C. Zhou, J. J. Bao, L. Gagliardi, and D. G. Truhlar, Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2022, 18, 2199–2207. DOI: 10.1021/acs.jctc.1c01115

Catalysis Electronic Structure - Modeling Properties

Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

Publication Details

  • Authors: J. G. Vitillo, C. J. Cramer, and L. Gagliardi
  • Publication Number: 417
  • Year: 2022
  • Journal: Isr. J. Chem.
External Link

J. G. Vitillo, C. J. Cramer, and L. Gagliardi, Multireference Methods are Realistic and Useful Tools for Modeling Catalysis, Isr. J. Chem., 2022, 62, e202100136. DOI: 10.1002/ijch.202100136

Catalysis Metal Organic Frameworks

Investigating the Effect of Metal Nuclearity on Activity for Ethylene Hydrogenation by Metal-Organic-Framework-Supported oxy-Ni(II) Catalysts

Publication Details

  • Authors: Q. Wang, Z. Pengmei, R. Pandharkar, L. Gagliardi, J. T. Hupp, and J. M. Notestein
  • Publication Number: 416
  • Year: 2022
  • Journal: J. Catal.
External Link

Q. Wang, Z. Pengmei, R. Pandharkar, L. Gagliardi, J. T. Hupp, and J. M. Notestein, Investigating the Effect of Metal Nuclearity on Activity for Ethylene Hydrogenation by Metal-Organic-Framework-Supported oxy-Ni(II) Catalysts, J. Catal., 2022, 407, 162-173. DOI: 10.1016/j.jcat.2022.01.033

Electronic Structure - Methods Photochemistry, Spectroscopy, Dynamics

Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: P. B. Calio, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 415
  • Year: 2022
  • Journal: J. Chem. Theory Comput.
External Link

P. B. Calio, D. G. Truhlar, and L. Gagliardi, Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2022, 18, 614–622. DOI: 10.1021/acs.jctc.1c01048

Actinides Electronic Structure - Modeling Properties

Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study

Publication Details

  • Authors: M. G. Ferrier, C. A. Valdez, S. K. Singh, S. Hok, D. Ray, L. Gagliardi, and J. D. Despotopulos
  • Publication Number: 414
  • Year: 2022
  • Journal: Inorg. Chem.
External Link

M. G. Ferrier, C. A. Valdez, S. K. Singh, S. Hok, D. Ray, L. Gagliardi, and J. D. Despotopulos, Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study, Inorg. Chem.2022, 161, 807–817. DOI: 110.1021/acs.inorgchem.1c01869

Electronic Structure - Modeling Properties Metal Organic Frameworks

Electron transitions in a Ce(III)-catecholate metal–organic framework

Publication Details

  • Authors: J. G. Knapp, D. Ray, P. B. Calio, M. C. Wasson, T. R. Scott, L. Gagliardi, and O. K. Farha
  • Publication Number: 413
  • Year: 2022
  • Journal: Chem. Comm.
External Link

J. G. Knapp, D. Ray, P. B. Calio, M. C. Wasson, T. R. Scott, L.  Gagliardi, and O. K. Farha, Electron transitions in a Ce(III)-catecholate metal–organic framework, Chem. Comm., 2022, 58, 525-528. DOI: 10.1039/D1CC06440A

Actinides Metal Organic Frameworks

Discovery of spontaneous de-interpenetration through charged point-point repulsions

Publication Details

  • Authors: S. L. Hanna, S. Chheda, R. Anderson, D. Ray, et al.
  • Publication Number: 412
  • Year: 2022
  • Journal: Chem
External Link

S. L. Hanna, S. Chheda, R. Anderson, D. Ray, C. D. Malliakas, J. G. Knapp, K. Otake, P. Li, P. Li, X. Wang, M. C. Wasson, K. Zosel, A. M. Evans, L. Robison, T. Islamoglu, X. Zhang, W. R. Dichtel, J. F. Stoddart, D. A. Gomez-Gualdron, L. Gagliardi, and O. K. Farha, Discovery of spontaneous de-interpenetration through charged point-point repulsions, Chem2022, 8, 3-4. DOI: 10.1016/j.chempr.2021.10.027

Quantum Computing

Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation

Publication Details

  • Authors: J. Boyn, A. O. Lykhin, S. E. Smart, L. Gagliardi, et al.
  • Publication Number: 411
  • Year: 2021
  • Journal: J. Chem. Phys.
External Link

J. Boyn, A. O. Lykhin, S. E. Smart, L. Gagliardi, D. A. Mazziotti, Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation, J. Chem. Phys., 2021, 155, 244106. DOI: 10.1063/5.0074842

Catalysis Metal Organic Frameworks

Site Densities, Rates, and Mechanism of Stable Ni/UiO-66 Ethylene Oligomerization Catalysts

Publication Details

  • Authors: B.Yeh, S. P. Vicchio, S. Chheda, J. Zheng, et al.
  • Publication Number: 410
  • Year: 2021
  • Journal: J. Am. Chem. Soc.
External Link

B.Yeh, S. P. Vicchio, S. Chheda, J. Zheng, J. Schmid, L. Löbbert, R. Bermejo-Deval, O. Y. Gutiérrez, J. A. Lercher, C. C. Lu, M. Neurock, R. B. Getman, L. Gagliardi, and A. Bhan, Site Densities, Rates, and Mechanism of Stable Ni/UiO-66 Ethylene Oligomerization Catalysts, J. Am. Chem. Soc., 2021, 143, 20274–20280. DOI: 10.1021/jacs.1c09320

Metal Organic Frameworks Photochemistry, Spectroscopy, Dynamics

Linker Contribution toward Stability of Metal–Organic Frameworks under Ionizing Radiation

Publication Details

  • Authors: M.Fairley, S. E. Gilson, S. L. Hanna, A. Mishra, et al.
  • Publication Number: 409
  • Year: 2021
  • Journal: Chem. Mater.
External Link

M.Fairley, S. E. Gilson, S. L. Hanna, A. Mishra, J. G. Knapp, K. B. Idrees, S. Chheda, H. Traustason, T. Islamoglu, P. C. Burns, L. Gagliardi, O. K. Farha, and J. A. LaVerne, Linker Contribution toward Stability of Metal–Organic Frameworks under Ionizing Radiation, Chem. Mater., 2021, 33, 9285–9294. DOI: 10.1021/acs.chemmater.1c02999

Electronic Structure - Methods

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: A. O. Lykhin, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 408
  • Year: 2021
  • Journal: J. Chem. Theory Comput.
External Link

A. O. Lykhin, D. G. Truhlar, and L. Gagliardi, Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2021, 17, 7586–7601. DOI: 10.1021/acs.jctc.1c00915

Electronic Structure - Methods Machine Learning

Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons

Publication Details

  • Authors: W. Jeong, C. A. Gaggioli, and L. Gagliardi
  • Publication Number: 407
  • Year: 2021
  • Journal: J. Chem. Theory Comput.
External Link

W. Jeong, C. A. Gaggioli, and L. Gagliardi, Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons, J. Chem. Theory Comput.2021, 17, 17518–7530. DOI: 10.1021/acs.jctc.1c00769

Electronic Structure - Methods

Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory

Publication Details

  • Authors: A. Mitra, H. Q. Pham, R. Pandharkar, M. R. Hermes, et al.
  • Publication Number: 406
  • Year: 2021
  • Journal: J. Phys. Chem. Lett.
External Link

A. Mitra, H. Q. Pham, R. Pandharkar, M. R. Hermes, and L. Gagliardi, Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory, J. Phys. Chem. Lett., 2021, 12, 11688–11694 DOI: 10.1021/acs.jpclett.1c03229

Metal Organic Frameworks

Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting

Publication Details

  • Authors: N. Hanikel, X. Pei, S. Chheda, H. Lyu, et al.
  • Publication Number: 405
  • Year: 2021
  • Journal: Science
External Link

N. Hanikel, X. Pei, S. Chheda, H. Lyu, W. Jeong, J. Sauer, L. Gagliardi, and O. M. Yaghi, Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting, Science, 2021, 374, 454–459. DOI: 10.1126/science.abj0890

Actinides

Metal–Metal Bonding in Actinide Dimers: U2 and U2

Publication Details

  • Authors: S. M. Ciborowski, A. Mitra, R. M. Harris, G. Liu, et al.
  • Publication Number: 404
  • Year: 2021
  • Journal: J. Am. Chem. Soc.
External Link

S. M. Ciborowski, A. Mitra, R. M. Harris, G. Liu, P. Sharma, N. Khetrapal, M. Blankenhorn, L. Gagliardi, and K. H. Bowen, Metal–Metal Bonding in Actinide Dimers: U2 and U2, J. Am. Chem. Soc., 2021, 143, 17023–17028. DOI: 10.1021/jacs.1c06417

Actinides

Using Redox-Active Ligands to Generate Actinide Ligand Radical Species

Publication Details

  • Authors: S. S. Galley, S. A. Pattenaude, D. Ray, C. A. Gaggioli, et al.
  • Publication Number: 403
  • Year: 2021
  • Journal: Inorg. Chem.
External Link

S. S. Galley, S. A. Pattenaude, D. Ray, C. A. Gaggioli, M. A. Whitefoot, Y. Qiao, R. F. Higgins, W. L. Nelson, R. Baumbach, J. M. Sperling, M. Zeller, T. S. Collins, E. J. Schelter, L. Gagliardi, T. E. Albrecht-Schönzart, and S. C. Bart, Using Redox-Active Ligands to Generate Actinide Ligand Radical Species, Inorg. Chem., 2021, 60, 15242–15252. DOI: 10.1021/acs.inorgchem.1c01766

Catalysis Metal Organic Frameworks

Singlet-to-Triplet Spin Transitions Facilitate Selective 1-Butene Formation during Ethylene Dimerization in Ni(II)-MFU-4/

Publication Details

  • Authors: J. L. Mancuso, C. A. Gaggioli, L. Gagliardi, and C. H. Hendon
  • Publication Number: 402
  • Year: 2021
  • Journal: J. Phys. Chem. C
External Link

J. L. Mancuso, C. A. Gaggioli, L. Gagliardi, and C. H. Hendon, Singlet-to-Triplet Spin Transitions Facilitate Selective 1-Butene Formation during Ethylene Dimerization in Ni(II)-MFU-4/, J. Phys. Chem. C, 2021, 125, 22036–22043. DOI: 10.1021/acs.jpcc.1c07658

Electronic Structure - Modeling Properties Machine Learning

Machine-Learned Energy Functionals for Multiconfigurational Wave Functions

Publication Details

  • Authors: D. S. King, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 401
  • Year: 2021
  • Journal: J. Phys. Chem. Lett.
External Link

D. S. King, D. G. Truhlar, and L. Gagliardi, Machine-Learned Energy Functionals for Multiconfigurational Wave Functions, J. Phys. Chem. Lett., 2021, 12, 7761–7767. DOI: 10.1021/acs.jpclett.1c02042

Metal Organic Frameworks

Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in Fe3O-Based MIL-Type Metal–Organic Frameworks: A Density Functional Theory Study

Publication Details

  • Authors: J. G. Vitillo and L. Gagliardi
  • Publication Number: 400
  • Year: 2021
  • Journal: Inorg. Chem.
External Link

J. G. Vitillo and L. Gagliardi, Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in Fe3O-Based MIL-Type Metal–Organic Frameworks: A Density Functional Theory Study, Inorg. Chem., 2021, 60, 11813–11824. DOI: 10.1021/acs.inorgchem.1c01044

Catalysis Metal Organic Frameworks

Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal–Organic Framework Nodes

Publication Details

  • Authors: M. C. Simons, S. D. Prinslow, M.Babucci, A. S. Hoffman, J.Hong, J. G. Vitillo, S. R. Bare, B. C. Gates, C. C. Lu, L. Gagliardi, and A. Bhan
  • Publication Number: 399
  • Year: 2021
  • Journal: J. Am. Chem. Soc.
External Link

M. C. Simons, S. D. Prinslow, M.Babucci, A. S. Hoffman, J.Hong, J. G. Vitillo, S. R. Bare, B. C. Gates, C. C. Lu, L. Gagliardi, and A. Bhan, Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal–Organic Framework Nodes, J. Am. Chem. Soc., 2021, 143, 12165–12174. DOI: 10.1021/jacs.1c04766

Electronic Structure - Methods

Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: C. Zhou, D. Wu, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 398
  • Year: 2021
  • Journal: J. Chem. Theory Comput.
External Link

C. Zhou, D. Wu, L. Gagliardi, and D. G. Truhlar, Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2021, 17, 5050–5063. DOI: 10.1021/acs.jctc.1c00208

Catalysis Metal Organic Frameworks

Cu[Ni(2,3-pyrazinedithiolate)2] Metal–Organic Framework for Electrocatalytic Hydrogen Evolution

Publication Details

  • Authors: K. Chen, D. Ray, M. E. Ziebel, C. A. Gaggioli, L. Gagliardi, and S. C. Marinescu
  • Publication Number: 397
  • Year: 2021
  • Journal: ACS Appl. Mater. Interfaces
External Link

K. Chen, D. Ray, M. E. Ziebel, C. A. Gaggioli, L. Gagliardi, and S. C. Marinescu, Cu[Ni(2,3-pyrazinedithiolate)2] Metal–Organic Framework for Electrocatalytic Hydrogen Evolution, ACS Appl. Mater. Interfaces, 2021, 13, 34419–34427. DOI: 10.1021/acsami.1c08998

Electronic Structure - Modeling Properties Metal Organic Frameworks

Modeling Metal Influence on the Gate Opening in ZIF-8 Materials

Publication Details

  • Authors: J. G. Vitillo and L. Gagliardi
  • Publication Number: 396
  • Year: 2021
  • Journal: Chem. Mater.
External Link

J. G. Vitillo and L. Gagliardi, Modeling Metal Influence on the Gate Opening in ZIF-8 Materials, Chem. Mater., 2021, 33, 4465–4473. DOI: 10.1021/acs.chemmater.1c00623

Electronic Structure - Modeling Properties Metal Organic Frameworks

Importance of Lattice Constants in QM/MM Calculations on Metal–Organic Frameworks

Publication Details

  • Authors: B. Yang, X.-P. Wu, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 395
  • Year: 2021
  • Journal: J. Phys. Chem. B
External Link

B. Yang, X.-P. Wu, L. Gagliardi, and D. G. Truhlar, Importance of Lattice Constants in QM/MM Calculations on Metal–Organic Frameworks, J. Phys. Chem. B, 2021, 125, 5786–5793. DOI: 10.1021/acs.jpcb.1c02328

Electronic Structure - Methods

Localized Active Space Pair-Density Functional Theory

Publication Details

  • Authors: R. Pandharkar, M. R. Hermes, C. J. Cramer, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 394
  • Year: 2021
  • Journal: J. Chem. Theory Comput.
External Link

R. Pandharkar, M. R. Hermes, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Localized Active Space Pair-Density Functional Theory, J. Chem. Theory Comput., 2021, 17, 2843–2851. DOI: 10.1021/acs.jctc.1c00067

Electronic Structure - Modeling Properties

A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation

Publication Details

  • Authors: D. S. King and L. Gagliardi
  • Publication Number: 393
  • Year: 2021
  • Journal: J. Chem. Theory Comput.
External Link

D. S. King and L. Gagliardi, A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation, J. Chem. Theory Comput., 2021, 17, 2817–2831. DOI: 10.1021/acs.jctc.1c00037

Electronic Structure - Methods

Multiconfiguration Density-Coherence Functional Theory

Publication Details

  • Authors: D. Zhang, M. R. Hermes, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 392
  • Year: 2021
  • Journal: J. Chem. Theory Comput.
External Link

D. Zhang, M. R. Hermes, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Density-Coherence Functional Theory, J. Chem. Theory Comput., 2021, 17, 2775–2782. DOI: 10.1021/acs.jctc.0c01346

Machine Learning Metal Organic Frameworks

Machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials discovery

Publication Details

  • Authors: A. S. Rosen, S. M. Iyer, D. Ray, Z. Yao, A. Aspuru-Guzik, L. Gagliardi, J. M. Notestein, and R. Q. Snurr
  • Publication Number: 391
  • Year: 2021
  • Journal: Matter
External Link

A. S. Rosen, S. M. Iyer, D. Ray, Z. Yao, A. Aspuru-Guzik, L. Gagliardi, J. M. Notestein, and R. Q. Snurr, Machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials discovery, Matter, 2021, 4, 1578–1597. DOI: 10.1016/j.matt.2021.02.015

Electronic Structure - Methods

Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings

Publication Details

  • Authors: M. S. Oakley, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 390
  • Year: 2021
  • Journal: Molecules
External Link

M. S. Oakley, L. Gagliardi, and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings, Molecules, 2021, 26, 2881. DOI: 10.3390/molecules26102881

Photochemistry, Spectroscopy, Dynamics

Role of Triplet States in the Photodynamics of Aniline

Publication Details

  • Authors: A. O. Lykhin, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 389
  • Year: 2021
  • Journal: J. Am. Chem. Soc.
External Link

A. O. Lykhin, D. G. Truhlar, and L. Gagliardi, Role of Triplet States in the Photodynamics of Aniline, J. Am. Chem. Soc., 2021, 143, 5878–5889. DOI: 10.1021/jacs.1c00989

Electronic Structure - Methods

Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: P. Sharma, J. J. Bao, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 388
  • Year: 2021
  • Journal: Annu. Rev. Phys. Chem.
External Link

P. Sharma, J. J. Bao, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory, Annu. Rev. Phys. Chem., 2021, 72, 541–564. DOI: 10.1146/annurev-physchem-090419-043839

Metal Organic Frameworks

Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes

Publication Details

  • Authors: D. Ray, S. Goswami, J. Duan, J. T. Hupp, C. J. Cramer, and L. Gagliardi
  • Publication Number: 387
  • Year: 2021
  • Journal: Chem. Mater.
External Link

D. Ray, S. Goswami, J. Duan, J. T. Hupp, C. J. Cramer, and L. Gagliardi, Tuning the Conductivity of Hexa-Zirconium(IV) Metal–Organic Frameworks by Encapsulating Heterofullerenes, Chem. Mater., 2021, 33, 1182–1189. DOI: 10.1021/acs.chemmater.0c03855

Electronic Structure - Methods

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Publication Details

  • Authors: T. R. Scott, M. S. Oakley, M. R. Hermes, A. M. Sand, R. Lindh, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 386
  • Year: 2021
  • Journal: J. Chem. Phys.
External Link

T. R. Scott, M. S. Oakley, M. R. Hermes, A. M. Sand, R. Lindh, D. G. Truhlar, and L. Gagliardi, Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states, J. Chem. Phys., 2021, 154, 074108. DOI: 10.1063/5.0039258

Catalysis

Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane

Publication Details

  • Authors: J. G. Vitillo, C. C. Lu, C. J. Cramer, A. Bhan, and L. Gagliardi
  • Publication Number: 385
  • Year: 2021
  • Journal: ACS Catal.
External Link

J. G. Vitillo, C. C. Lu, C. J. Cramer, A. Bhan, and L. Gagliardi, Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane, ACS Catal., 2021, 11, 579–589. DOI: 10.1021/acscatal.0c03906

Photochemistry, Spectroscopy, Dynamics

Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods

Publication Details

  • Authors: E. Vos, T. R. Scott, J. González-Vázquez, I. Corral, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 384
  • Year: 2020
  • Journal: J. Phys. Chem. A
External Link

E. Vos, T. R. Scott, J. González-Vázquez, I. Corral, D. G. Truhlar, and L. Gagliardi, Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods, J. Phys. Chem. A, 2020, 124, 10422–10433. DOI: 10.1021/acs.jpca.0c06814

Electronic Structure - Methods

A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: R. Pandharkar, M. R. Hermes, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 383
  • Year: 2020
  • Journal: J. Phys. Chem. Lett.
External Link

R. Pandharkar, M. R. Hermes, D. G. Truhlar, and L. Gagliardi, A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory, J. Phys. Chem. Lett., 2020, 11, 10158–10163. DOI: 10.1021/acs.jpclett.0c02956

Catalysis

Isomerization and Selective Hydrogenation of Propyne: Screening of Metal–Organic Frameworks Modified by Atomic Layer Deposition

Publication Details

  • Authors: R. A. Hackler, R. Pandharkar, M. S. Ferrandon, I. S. Kim, N. A. Vermeulen, L. C. Gallington, K. W. Chapman, O. K. Farha, C. J. Cramer, J. Sauer, L. Gagliardi, A. B. F. Martinson, and M. Delferro
  • Publication Number: 382
  • Year: 2020
  • Journal: J. Am. Chem. Soc.
External Link

R. A. Hackler, R. Pandharkar, M. S. Ferrandon, I. S. Kim, N. A. Vermeulen, L. C. Gallington, K. W. Chapman, O. K. Farha, C. J. Cramer, J. Sauer, L. Gagliardi, A. B. F. Martinson, and M. Delferro, Isomerization and Selective Hydrogenation of Propyne: Screening of Metal–Organic Frameworks Modified by Atomic Layer Deposition, J. Am. Chem. Soc., 2020, 142, 20380–20389. DOI: 10.1021/jacs.0c08641

Electronic Structure - Methods

Multi-State Pair-Density Functional Theory

Publication Details

  • Authors: J. J. Bao, C. Zhou, Z. Varga, S. Kanchanakungwankul, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 381
  • Year: 2020
  • Journal: Faraday Discuss.
External Link

J. J. Bao, C. Zhou, Z. Varga, S. Kanchanakungwankul, L. Gagliardi, and D. G. Truhlar, Multi-State Pair-Density Functional Theory, Faraday Discuss., 2020, 224, 348–372. DOI: 10.1039/D0FD00037J

Photochemistry, Spectroscopy, Dynamics

Valence and Structure Isomerism of Al2FeO4+: Synergy of Spectroscopy and Quantum Chemistry

Publication Details

  • Authors: F. Müller, J. B. Stückrath, F. A. Bischoff, L. Gagliardi, J. Sauer, S. Debnath, M. Jorewitz, and K. R. Asmis
  • Publication Number: 380
  • Year: 2020
  • Journal: J. Am. Chem. Soc.
External Link

F. Müller, J. B. Stückrath, F. A. Bischoff, L. Gagliardi, J. Sauer, S. Debnath, M. Jorewitz, and K. R. Asmis, Valence and Structure Isomerism of Al2FeO4+: Synergy of Spectroscopy and Quantum Chemistry, J. Am. Chem. Soc., 2020, 142, 18050–18059. DOI: 10.1021/jacs.0c07158

Catalysis

Bioinspired Nickel Complexes Supported by an Iron Metalloligand

Publication Details

  • Authors: J. R. Prat, C. A. Gaggioli, R. C. Cammarota, E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 379
  • Year: 2020
  • Journal: Inorg. Chem.
External Link

J. R. Prat, C. A. Gaggioli, R. C. Cammarota, E. Bill, L. Gagliardi, and C. C. Lu, Bioinspired Nickel Complexes Supported by an Iron Metalloligand, Inorg. Chem., 2020, 59, 14251–14262. DOI: 10.1021/acs.inorgchem.0c02041

Molecular Qubits and Magnets

Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling

Publication Details

  • Authors: P. Sharma, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 378
  • Year: 2020
  • Journal: J. Am. Chem. Soc.
External Link

P. Sharma, D. G. Truhlar, and L. Gagliardi, Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling, Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling, J. Am. Chem. Soc., 2020, 142, 16644–16650. DOI: 10.1021/jacs.0c06399

Metal Organic Frameworks

Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks

Publication Details

  • Authors: M. Mandal, C. J. Cramer, D. G. Truhlar, J. Sauer, and L. Gagliardi
  • Publication Number: 377
  • Year: 2020
  • Journal: ACS Catal.
External Link

M. Mandal, C. J. Cramer, D. G. Truhlar, J. Sauer, and L. Gagliardi, Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks, ACS Catal., 2020, 10, 10051–10059. DOI: 10.1021/acscatal.0c02300

Metal Organic Frameworks

Standard Practices of Reticular Chemistry

Publication Details

  • Authors: C. Gropp, S. Canossa, S. Wuttke, F. Gándara, Q. Li, L. Gagliardi, and O. M. Yaghi
  • Publication Number: 376
  • Year: 2020
  • Journal: ACS Cent. Sci.
External Link

C. Gropp, S. Canossa, S. Wuttke, F. Gándara, Q. Li, L. Gagliardi, and O. M. Yaghi, Standard Practices of Reticular Chemistry, ACS Cent. Sci., 2020, 6, 1255–1273. DOI: 10.1021/acscentsci.0c00592

Catalysis Metal Organic Frameworks

Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation

Publication Details

  • Authors: X. Wang, X. Zhang, R. Pandharkar, J. Lyu, D. Ray, Y. Yang, S. Kato, J. Liu, M. C. Wasson, T. Islamoglu, Z. Li, J. T. Hupp, C. J. Cramer, L. Gagliardi, and O. K. Farha
  • Publication Number: 375
  • Year: 2020
  • Journal: ACS Catal.
External Link

X. Wang, X. Zhang, R. Pandharkar, J. Lyu, D. Ray, Y. Yang, S. Kato, J. Liu, M. C. Wasson, T. Islamoglu, Z. Li, J. T. Hupp, C. J. Cramer, L. Gagliardi, and O. K. Farha, Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation, ACS Catal., 2020, 10, 8995–9005. DOI: 10.1021/acscatal.0c01844

Catalysis

Using nature’s blueprint to expand catalysis with Earth-abundant metals

Publication Details

  • Authors: R. M. Bullock, J. G. Chen, L. Gagliardi, P. J. Chirik, O. K. Farha, C. H. Hendon, C. W. Jones, J. A. Keith, J. Klosin, S. D. Minteer, R. H. Morris, A. T. Radosevich, T. B. Rauchfuss, N. A. Strotman, A. Vojvodic, T. R. Ward, J. Y. Yang, and Y. Surendranath
  • Publication Number: 374
  • Year: 2020
  • Journal: Science
External Link

R. M. Bullock, J. G. Chen, L. Gagliardi, P. J. Chirik, O. K. Farha, C. H. Hendon, C. W. Jones, J. A. Keith, J. Klosin, S. D. Minteer, R. H. Morris, A. T. Radosevich, T. B. Rauchfuss, N. A. Strotman, A. Vojvodic, T. R. Ward, J. Y. Yang, and Y. Surendranath, Using nature’s blueprint to expand catalysis with Earth-abundant metals, Science, 2020, 369, eabc3183. DOI: 10.1126/science.abc3183

Electronic Structure - Methods

The Variational Localized Active Space Self-Consistent Field Method

Publication Details

  • Authors: M. R. Hermes, R. Pandharkar, and L. Gagliardi
  • Publication Number: 373
  • Year: 2020
  • Journal: J. Chem. Theory Comput.
External Link

M. R. Hermes, R. Pandharkar, and L. Gagliardi, The Variational Localized Active Space Self-Consistent Field Method, J. Chem. Theory Comput., 2020, 16, 4923–4937. DOI: 10.1021/acs.jctc.0c00222

Metal Organic Frameworks

Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity

Publication Details

  • Authors: S. M. Pratik, L. Gagliardi, and C. J. Cramer
  • Publication Number: 372
  • Year: 2020
  • Journal: Chem. Mater.
External Link

S. M. Pratik, L. Gagliardi, and C. J. Cramer, Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity, Chem. Mater., 2020, 32, 6137–6149. DOI: 10.1021/acs.chemmater.0c01847