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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 437 Results

Electronic Structure - Methods

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Publication Details

  • Authors: A. M. Teale, T. Helgaker, A. Savin, C. Adano, B. Aradi, A. V. Arbuznikov, P. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cances, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. De Proft, J. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H. J. A. Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. Koster, L. Kronik, A. I. Krylov, S. Kvaal, A. Laestadius, M. P. Levy, M. Lewin, S. B. Liu, P.-F. Loos, N.T Maitra, F. Neese, J. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. A. Wesolowski, X. Xu and W. Yang
  • Publication Number: 437
  • Year: 2022
  • Journal: Phys. Chem. Chem. Phys.
External Link

A. M. Teale, T. Helgaker, A. Savin, C. Adano, B. Aradi, A. V. Arbuznikov, P. Ayers, E. J. Baerends, V. Barone, P. Calaminici, E. Cances, E. A. Carter, P. K. Chattaraj, H. Chermette, I. Ciofini, T. D. Crawford, F. De Proft, J. Dobson, C. Draxl, T. Frauenheim, E. Fromager, P. Fuentealba, L. Gagliardi, G. Galli, J. Gao, P. Geerlings, N. Gidopoulos, P. M. W. Gill, P. Gori-Giorgi, A. Görling, T. Gould, S. Grimme, O. Gritsenko, H. J. A. Jensen, E. R. Johnson, R. O. Jones, M. Kaupp, A. Koster, L. Kronik, A. I. Krylov, S. Kvaal, A. Laestadius, M. P. Levy, M. Lewin, S. B. Liu, P.-F. Loos, N.T Maitra, F. Neese, J. Perdew, K. Pernal, P. Pernot, P. Piecuch, E. Rebolini, L. Reining, P. Romaniello, A. Ruzsinszky, D. Salahub, M. Scheffler, P. Schwerdtfeger, V. N. Staroverov, J. Sun, E. Tellgren, D. J. Tozer, S. Trickey, C. A. Ullrich, A. Vela, G. Vignale, T. A. Wesolowski, X. Xu and W. Yang, DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science, Phys. Chem. Chem. Phys., 2022, Article ASAP. DOI: 10.1039/D2CP02827A

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: 436
  • Year: 2022
  • Journal: J. Chem. Theory Comput.
External Link

M. Otten, M. R. Hermes, R. Pandharkar, Y. Alexeev, S. K. Gray, and L. Gagliardi, Localized Quantum Chemistry on Quantum Computers, J. Chem. Theory Comput., 2022, Article ASAP. DOI: 10.1021/acs.jctc.2c00388

Electronic Structure - Methods

Localized Active Space-State Interaction: a Multireference Method for Chemical Insight

Publication Details

  • Authors: R. Pandharkar, M. R. Hermes, C. J. Cramer, and L. Gagliardi
  • Publication Number: 435
  • Year: 2022
  • Journal: J. Chem. Theory Comput.
External Link

R. Pandharkar, M. R. Hermes, C. J. Cramer, and L. Gagliardi, Localized Active Space-State Interaction: a Multireference Method for Chemical Insight, J. Chem. Theory Comput.2022, 18, 6557–6566. DOI: 10.1021/acs.jctc.2c00536

Catalysis Electronic Structure - Modeling Properties

The Role of Excited States of LNiII/III(Aryl)(Halide) Complexes in Ni–Halide Bond Homolysis in the Arylation of Csp3–H Bonds

Publication Details

  • Authors: B. Maity, T. R. Scott, G. D. Stroscio, L. Gagliardi, and L. Cavallo
  • Publication Number: 434
  • Year: 2022
  • Journal: ACS Catal.
External Link

B. Maity, T. R. Scott, G. D. Stroscio, L. Gagliardi, and L. Cavallo, The Role of Excited States of LNiII/III(Aryl)(Halide) Complexes in Ni–Halide Bond Homolysis in the Arylation of Csp3–H Bonds, ACS Catal.2022, 12, 13215–13224. DOI: 10.1021/acscatal.2c04284

Electronic Structure - Modeling Properties Reticular Frameworks

Linker Redox Mediated Control of Morphology and Properties in Semiconducting Iron-Semiquinoid Coordination Polymers

Publication Details

  • Authors: L. Wang, R. J. Papoular, N. E. Horwitz, J. Xie, A. Sarkar, D. Campisi, N. Zhao, B. Cheng, G. L. Grocke, T. Ma, A. S. Filatov, L. Gagliardi, and J. S. Anderson
  • Publication Number: 433
  • Year: 2022
  • Journal: Angew. Chem. Int. Ed.
External Link

L. Wang, R. J. Papoular, N. E. Horwitz, J. Xie, A. Sarkar, D. Campisi, N. Zhao, B. Cheng, G. L. Grocke, T. Ma, A. S. Filatov, L. Gagliardi, and J. S. Anderson, Linker Redox Mediated Control of Morphology and Properties in Semiconducting Iron-Semiquinoid Coordination Polymers, Angew. Chem. Int. Ed.2022, 61, e202207834. DOI:10.1002/anie.202207834

Electronic Structure - Methods

Analytic Gradients for Compressed-State Multistate Pair-Density Functional Theory

Publication Details

  • Authors: J. J. Bao, M. R. Hermes, T. R. Scott, A. M. Sand, R. Lindh, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 432
  • Year: 2022
  • Journal: Mol. Phys.
External Link

J. J. Bao, M. R. Hermes, T. R. Scott, A. M. Sand, R. Lindh, L. Gagliardi, and D. G. Truhlar, Analytic Gradients for Compressed-State Multistate Pair-Density Functional Theory, Mol. Phys., 2022, 120, e2110534. DOI: 10.1080/00268976.2022.2110534

Reticular Frameworks

Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes Assisted by Linker Amine Groups of the Metal–Organic Framework CAU-1

Publication Details

  • Authors: D. Yang, S. Chheda, Y. Lyu, Z. Li, Y. Xiao, J. I. Siepmann, L. Gagliardi, and B. C. Gates
  • Publication Number: 431
  • Year: 2022
  • Journal: ACS Catal.
External Link

D. Yang, S. Chheda, Y. Lyu, Z. Li, Y. Xiao, J. I. Siepmann, L. Gagliardi, and B. C. Gates, Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes Assisted by Linker Amine Groups of the Metal–Organic Framework CAU-1, ACS Catal.2022, 12, 12845–12859. DOI: 10.1021/acscatal.2c01746

Catalysis Photochemistry, Spectroscopy, Dynamics

Light-Driven Hydrodefluorination of Electron-Rich Aryl Fluorides by an Anionic Rhodium-Gallium Photoredox Catalyst

Publication Details

  • Authors: J. T. Moore, M. J. Dorantes, Z. Pengmei, T. M. Schwartz, J. Schaffner, S. L. Apps, C. A. Gaggioli, U. Das, L. Gagliardi, D. A. Blank, C. C. Lu
  • Publication Number: 430
  • Year: 2022
  • Journal: Angew. Chem. Int. Ed.
External Link

J. T. Moore, M. J. Dorantes, Z. Pengmei, T. M. Schwartz, J. Schaffner, S. L. Apps, C. A. Gaggioli, U. Das, L. Gagliardi, D. A. Blank, C. C. Lu, Light-Driven Hydrodefluorination of Electron-Rich Aryl Fluorides by an Anionic Rhodium-Gallium Photoredox Catalyst, Angew. Chem. Int. Ed., 2022, 61, e202205575. DOI: 10.1002/anie.202205575

Electronic Structure - Methods Machine Learning

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

Publication Details

  • Authors: D. S. King, M. R. Hermes, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 429
  • Year: 2022
  • Journal: J. Chem. Theory Comput.
External Link

D. S. King, M. R. Hermes, D. G. Truhlar, and L. Gagliardi, Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection, J. Chem. Theory Comput.2022, 18, 6065–6076. DOI: 10.1021/acs.jctc.2c00630

Actinides Reticular Frameworks

Role of Metal Selection in the Radiation Stability of Isostructural M-UiO-66 Metal–Organic Frameworks

Publication Details

  • Authors: A. M. Hastings, M. Fairley, M. C. Wasson, D. Campisi, A. Sarkar, Z. C. Emory, K. Brunson, D. B. Fast, T. Islamoglu, M. Nyman, P. C. Burns, L. Gagliardi, O. K. Farha, A. E. Hixon, and J. A. LaVerne
  • Publication Number: 428
  • Year: 2022
  • Journal: Chem. Mater.
External Link

A. M. Hastings, M. Fairley, M. C. Wasson, D. Campisi, A. Sarkar, Z. C. Emory, K. Brunson, D. B. Fast, T. Islamoglu, M. Nyman, P. C. Burns, L. Gagliardi, O. K. Farha, A. E. Hixon, and J. A. LaVerne, Role of Metal Selection in the Radiation Stability of Isostructural M-UiO-66 Metal–Organic Frameworks, Chem. Mater.2022, 34, 8403–8417. DOI: 10.1021/acs.chemmater.2c02170

Molecular Qubits and Magnets

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

Publication Details

  • Authors: A. Sauza-de la Vega, R. Pandharkar, G. D. Stroscio, A. Sarkar, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 427
  • Year: 2022
  • Journal: JACS Au
External Link

A. Sauza-de la Vega, R. Pandharkar, G. D. Stroscio, A. Sarkar, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits, JACS Au, 2022, 2, 2029–2037. DOI: 10.1021/jacsau.2c00306

Reticular Frameworks

Sulfated Zirconium Metal–Organic Frameworks as Well-Defined Supports for Enhancing Organometallic Catalysis

Publication Details

  • Authors: Z. H. Syed, M. R. Mian, R. Patel, H. Xie, Z. Pengmei, Z. Chen, F. A. Son, T. A. Goetjen, A. Chapovetsky, K. M. Fahy, F. Sha, X.Wang, S. Alayoglu, D. M. Kaphan, K. W. Chapman, M. Neurock, L. Gagliardi, M.Delferro, and O. K. Farha
  • Publication Number: 426
  • Year: 2022
  • Journal: J. Am. Chem. Soc.
External Link

Z. H. Syed, M. R. Mian, R. Patel, H. Xie, Z. Pengmei, Z. Chen, F. A. Son, T. A. Goetjen, A. Chapovetsky, K. M. Fahy, F. Sha, X.Wang, S. Alayoglu, D. M. Kaphan, K. W. Chapman, M. Neurock, L. Gagliardi, M.Delferro, and O. K. Farha, Sulfated Zirconium Metal–Organic Frameworks as Well-Defined Supports for Enhancing Organometallic Catalysis, J. Am. Chem. Soc.2022, 144, 16883–16897. DOI: 10.1021/jacs.2c05290

Molecular Qubits and Magnets

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

Publication Details

  • Authors: T. Goh, R. Pandharkar, and L. Gagliardi
  • Publication Number: 425
  • Year: 2022
  • Journal: J. Phys. Chem. A
External Link

T. Goh, R. Pandharkar, and L. Gagliardi, Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates, J. Phys. Chem. A, 2022, 126, 6329–6335. DOI: 10.1021/acs.jpca.2c04730

Reticular Frameworks Photochemistry, Spectroscopy, Dynamics

Photocatalytic Biocidal Coatings Featuring Zr6Ti4-Based Metal–Organic Frameworks

Publication Details

  • Authors: X. Wang, K. Ma, T. Goh, M. R. Mian, H. Xie, H. Mao, J. Duan, K. O. Kirlikovali, A. E. B. S. Stone, D. Ray, M. R. Wasielewski, L. Gagliardi, and O. K. Farha
  • Publication Number: 424
  • Year: 2022
  • Journal: J. Am. Chem. Soc.
External Link

X. Wang, K. Ma, T. Goh, M. R. Mian, H. Xie, H. Mao, J. Duan, K. O. Kirlikovali, A. E. B. S. Stone, D. Ray, M. R. Wasielewski, L. Gagliardi, and O. K. Farha, Photocatalytic Biocidal Coatings Featuring Zr6Ti4-Based Metal–Organic Frameworks, J. Am. Chem. Soc., 2022, 144, 12192–12201. DOI: 10.1021/jacs.2c03060

Actinides Catalysis Classical Simulations Electronic Structure - Methods Machine Learning Reticular Frameworks Molecular Qubits and Magnets Quantum Computing Photochemistry, Spectroscopy, Dynamics

Six Months as Editor-in-Chief of JCTC: A Reflection

Publication Details

  • Authors: L. Gagliardi
  • Publication Number: 423
  • Year: 2022
  • Journal: J. Chem. Theory Comput.
External Link

L. Gagliardi, Six Months as Editor-in-Chief of JCTC: A Reflection, J. Chem. Theory Comput., 2022, 18, 4599–4600. DOI: 10.1021/acs.jctc.2c00666

Electronic Structure - Methods

Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface

Publication Details

  • Authors: A. Mitra, M. R. Hermes, M. Cho, V. Agarawal, and L. Gagliardi
  • Publication Number: 422
  • Year: 2022
  • Journal: J. Phys. Chem. Lett.
External Link

A. Mitra, M. R. Hermes, M. Cho, V. Agarawal, and L. Gagliardi, Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface, J. Phys. Chem. Lett., 2022, 13, 7483–7489. DOI: 10.1021/acs.jpclett.2c01915

Actinides Reticular Frameworks

Leveraging Nitrogen Linkages in the Formation of a Porous Thorium–Organic Nanotube Suitable for Iodine Capture

Publication Details

  • Authors: A. M. Hastings, D. Ray, S. L. Hanna, W. Jeong, Z.Chen, A. G. Oliver, L. Gagliardi, O. K. Farha, and A. E. Hixon
  • Publication Number: 421
  • Year: 2022
  • Journal: Inorg. Chem.
External Link

A. M. Hastings, D. Ray, S. L. Hanna, W. Jeong, Z.Chen, A. G. Oliver, L. Gagliardi, O. K. Farha, and A. E. Hixon, Leveraging Nitrogen Linkages in the Formation of a Porous Thorium–Organic Nanotube Suitable for Iodine Capture, Inorg. Chem., 2022, 61, 9480–9492. DOI: 10.1021/acs.inorgchem.2c00427

Catalysis Reticular Frameworks

Metal-organic framework supported single-site nickel catalysts for butene dimerization

Publication Details

  • Authors: J. Zheng, L. Löbbert, S. Chheda, N. Khetrapal, J. Schmid, C.A. Gaggioli, B. Yeh, R. Bermejo-Deval, R.K. Motkuri, M. Balasubramanian, J.L Fulton, O. Y. Gutiérreza, J. I. Siepmann, M. Neurock, L. Gagliardi, and J. A. Lercher
  • Publication Number: 420
  • Year: 2022
  • Journal: J. Catal.
External Link

J. Zheng, L. Löbbert, S. Chheda, N. Khetrapal, J. Schmid, C.A. Gaggioli, B. Yeh, R. Bermejo-Deval, R.K. Motkuri, M. Balasubramanian, J.L Fulton, O. Y. Gutiérreza, J. I. Siepmann, M. Neurock, L. Gagliardi, and J. A. Lercher, Metal-organic framework supported single-site nickel catalysts for butene dimerization, J. Catal., 2022, 413, 176-183. DOI: 10.1016/j.jcat.2022.06.019

Electronic Structure - Methods

Electronic Structure of Strongly Correlated Systems: Recent Developments in Multiconfiguration Pair-Density Functional Theory and Multiconfiguration Nonclassical-Energy Functional Theory

Publication Details

  • Authors: C. Zhou, M. Hermes, D. Wu, J. J. Bao, R. Pandharkar, D. R. King, D. Zhang, T. Scott, A. Lykhin, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 419
  • Year: 2022
  • Journal: Chem. Sci.
External Link

C. Zhou, M. Hermes, D. Wu, J. J. Bao, R. Pandharkar, D. R. King, D. Zhang, T. Scott, A. Lykhin, L. Gagliardi, and D. G. Truhlar, Electronic Structure of Strongly Correlated Systems: Recent Developments in Multiconfiguration Pair-Density Functional Theory and Multiconfiguration Nonclassical-Energy Functional Theory, Chem. Sci., 2022, 13, 7685-7706 . DOI: 10.1039/D2SC01022D

Electronic Structure - Modeling Properties

Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings

Publication Details

  • Authors: G. D. Stroscio, C. Zhou, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 418
  • Year: 2022
  • Journal: J. Phys. Chem. A
External Link

G. D. Stroscio, C. Zhou, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings, J. Phys. Chem. A, 2022, 126, 3957–3963. DOI: 10.1021/acs.jpca.2c02347

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: 417
  • 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, 18, 2947–2954. DOI: 10.1021/acs.jctc.2c00062

Electronic Structure - Modeling Properties

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

Publication Details

  • Authors: B. J. Graziano, T. R. Scott, M. V. Vollmer, M. J. Dorantes, V. G. Young Jr, E. Bill, L. Gagliardi, and C. C. Lu
  • Publication Number: 416
  • Year: 2022
  • Journal: Chem. Sci.
External Link

B. J. Graziano, T. R. Scott, M. V. Vollmer, M. J. Dorantes, V. G. Young Jr, E. Bill, L. Gagliardi, and C. C. Lu, One-electron Bonds in Copper-Aluminum and Copper-Gallium Complexes, Chem. Sci., 2022, 13, 6525-6531. 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: 415
  • 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: 414
  • 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 Reticular 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: 413
  • 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: 412
  • 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: 411
  • 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

Actinides Reticular 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: 410
  • 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

Electronic Structure - Modeling Properties Reticular 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: 409
  • 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

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: 408
  • 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 Reticular 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: 407
  • 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

Reticular 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: 406
  • 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: 405
  • 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: 404
  • 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: 403
  • 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

Reticular 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: 402
  • 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: 401
  • 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: 400
  • 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 Reticular 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: 399
  • 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: 398
  • 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

Reticular 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: 397
  • 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 Reticular 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: 396
  • 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: 395
  • 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 Reticular 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: 394
  • 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 Reticular Frameworks

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

Publication Details

  • Authors: J. G. Vitillo and L. Gagliardi
  • Publication Number: 393
  • 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 Reticular 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: 392
  • 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: 391
  • 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: 390
  • 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

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 Density-Coherence Functional Theory

Publication Details

  • Authors: D. Zhang, M. R. Hermes, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 388
  • 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