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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 421 Results

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

Actinides

Evidence of Alpha Radiolysis in the Formation a Californium Nitrate Species

Publication Details

  • Authors: S. S. Galley, C. A. Gaggioli, C. Celis-Barros, M. Zeller, L. Gagliardi, T. Albrecht-Schmitt, and S. C. Bart
  • Publication Number: 371
  • Year: 2020
  • Journal: Chem. – Eur. J.
External Link

S. S. Galley, C. A. Gaggioli, C. Celis-Barros, M. Zeller, L. Gagliardi, T. Albrecht-Schmitt, and S. C. Bart, Evidence of Alpha Radiolysis in the Formation a Californium Nitrate Species, Chem. – Eur. J., 2020, 26, 8885–8888. DOI: 10.1002/chem.202001904

Electronic Structure - Methods

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

Publication Details

  • Authors: T. R. Scott, M. R. Hermes, A. M. Sand, M. S. Oakley, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 370
  • Year: 2020
  • Journal: J. Chem. Phys.
External Link

T. R. Scott, M. R. Hermes, A. M. Sand, M. S. Oakley, D. G. Truhlar, and L. Gagliardi, Analytic gradients for state-averaged multiconfiguration pair-density functional theory, J. Chem. Phys., 2020, 153, 014106. DOI: 10.1063/5.0007040

Actinides

Experimental and Quantum Mechanical Characterization of an Oxygen‐Bridged Plutonium(IV) Dimer

Publication Details

  • Authors: D. Ray, J. Xie, J. White, G. E. Sigmon, L. Gagliardi, and A. E. Hixon
  • Publication Number: 369
  • Year: 2020
  • Journal: Chem. – Eur. J.
External Link

D. Ray, J. Xie, J. White, G. E. Sigmon, L. Gagliardi, and A. E. Hixon, Experimental and Quantum Mechanical Characterization of an Oxygen‐Bridged Plutonium(IV) Dimer, Chem. – Eur. J., 2020, 26, 8115–8120. DOI: 10.1002/chem.202000638

Metal Organic Frameworks

Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework

Publication Details

  • Authors: J. Oktawiec, H. Z. H. Jiang, J. G. Vitillo, D. A. Reed, L. E. Darago, B. A. Trump, V. Bernales, H. Li, K. A. Colwell, H. Furukawa, C. M. Brown, L. Gagliardi, and J. R. Long
  • Publication Number: 368
  • Year: 2020
  • Journal: Nat. Commun.
External Link

J. Oktawiec, H. Z. H. Jiang, J. G. Vitillo, D. A. Reed, L. E. Darago, B. A. Trump, V. Bernales, H. Li, K. A. Colwell, H. Furukawa, C. M. Brown, L. Gagliardi, and J. R. Long, Negative cooperativity upon hydrogen bond-stabilized O2 adsorption in a redox-active metal–organic framework, Nat. Commun., 2020, 11, 3087. DOI: 10.1038/s41467-020-16897-z

Electronic Structure - Modeling Properties

Sulfur Vacancy Clustering and its Impact on Electronic Properties in Pyrite FeS2

Publication Details

  • Authors: D. Ray, B. Voigt, M. Manno, C. Leighton, E. S. Aydil, and L. Gagliardi
  • Publication Number: 367
  • Year: 2020
  • Journal: Chem. Mater.
External Link

D. Ray, B. Voigt, M. Manno, C. Leighton, E. S. Aydil, and L. Gagliardi, Sulfur Vacancy Clustering and its Impact on Electronic Properties in Pyrite FeS2, Chem. Mater., 2020, 32, 4820–4831. DOI: 10.1021/acs.chemmater.0c01669

Actinides Metal Organic Frameworks

Advancement of Actinide Metal–Organic Framework Chemistry via Synthesis of Pu-UiO-66

Publication Details

  • Authors: A. M. Hastings, D. Ray, W. Jeong, L. Gagliardi, O. K. Farha, and Amy E. Hixon
  • Publication Number: 366
  • Year: 2020
  • Journal: J. Am. Chem. Soc.
External Link

A. M. Hastings, D. Ray, W. Jeong, L. Gagliardi, O. K. Farha, and Amy E. Hixon, Advancement of Actinide Metal–Organic Framework Chemistry via Synthesis of Pu-UiO-66, J. Am. Chem. Soc., 2020, 142, 9363–9371. DOI: 10.1021/jacs.0c01895

Actinides Electronic Structure - Modeling Properties

Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu

Publication Details

  • Authors: S. K. Singh, C. J. Cramer, and L. Gagliardi
  • Publication Number: 365
  • Year: 2020
  • Journal: Inorg. Chem.
External Link

S. K. Singh, C. J. Cramer, and L. Gagliardi, Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np, and Pu, Inorg. Chem., 2020, 59, 6815–6825. DOI: 10.1021/acs.inorgchem.0c00105

Electronic Structure - Methods

NWChem: Past, present, and future

Publication Details

  • Authors: E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison
  • Publication Number: 364
  • Year: 2020
  • Journal: J. Chem. Phys.
External Link

E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison, NWChem: Past, present, and future, J. Chem. Phys., 2020, 152, 184102. DOI: 10.1063/5.0004997

Catalysis Metal Organic Frameworks

Tuning Catalytic Sites on Zr6O8 Metal Organic Framework Nodes via Ligand and Defect Chemistry probed with t-Butyl Alcohol Dehydration to Isobutylene

Publication Details

  • Authors: D. Yang, C. A. Gaggioli, D. Ray, M. Babucci, L. Gagliardi, and B. C. Gates
  • Publication Number: 363
  • Year: 2020
  • Journal: J. Am. Chem. Soc.
External Link

D. Yang, C. A. Gaggioli, D. Ray, M. Babucci, L. Gagliardi, and B. C. Gates, Tuning Catalytic Sites on Zr6O8 Metal Organic Framework Nodes via Ligand and Defect Chemistry probed with t-Butyl Alcohol Dehydration to Isobutylene, J. Am. Chem. Soc., 2020, 142, 8044–8056. DOI: 10.1021/jacs.0c03175

Catalysis Metal Organic Frameworks

Precise Control of Cu Nanoparticle Size and Catalytic Activity through Pore Templating in Zr Metal–Organic Frameworks

Publication Details

  • Authors: M. R. Mian, L. R. Redfern, S. M. Pratik, D. Ray, J. Liu, K. B. Idrees, T. Islamoglu, L. Gagliardi, and O. K. Farha
  • Publication Number: 362
  • Year: 2020
  • Journal: Chem. Mater.
External Link

M. R. Mian, L. R. Redfern, S. M. Pratik, D. Ray, J. Liu, K. B. Idrees, T. Islamoglu, L. Gagliardi, and O. K. Farha, Precise Control of Cu Nanoparticle Size and Catalytic Activity through Pore Templating in Zr Metal–Organic Frameworks, Chem. Mater., 2020, 32, 3078–3086. DOI: 10.1021/acs.chemmater.0c00059

Machine Learning

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Publication Details

  • Authors: W. Jeong, S. J. Stoneburner, D. King, R. Li, A. Walker, R. Lindh, and L. Gagliardi
  • Publication Number: 361
  • Year: 2020
  • Journal: J. Chem. Theory Comput.
External Link

W. Jeong, S. J. Stoneburner, D. King, R. Li, A. Walker, R. Lindh, and L. Gagliardi, Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation, J. Chem. Theory Comput., 2020, 16, 2389–2399. DOI: 10.1021/acs.jctc.9b01297

Electronic Structure - Modeling Properties

Extended separated-pair approximation for transition metal potential energy curves

Publication Details

  • Authors: S. J. Li, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 360
  • Year: 2020
  • Journal: J. Chem. Phys.
External Link

S. J. Li, L. Gagliardi, and D. G. Truhlar, Extended separated-pair approximation for transition metal potential energy curves, J. Chem. Phys., 2020, 152, 124118. DOI: 10.1063/5.0003048

Actinides

Actinide 2-metallabiphenylenes that satisfy Hückel’s rule

Publication Details

  • Authors: J. K. Pagano, J. Xie, K. A. Erickson, S. K. Cope, B. L. Scott, R. Wu, R. Waterman, D. E. Morris, P. Yang, L. Gagliardi, and J. L. Kiplinger
  • Publication Number: 359
  • Year: 2020
  • Journal: Nature
External Link

J. K. Pagano, J. Xie, K. A. Erickson, S. K. Cope, B. L. Scott, R. Wu, R. Waterman, D. E. Morris, P. Yang, L. Gagliardi, and J. L. Kiplinger, Actinide 2-metallabiphenylenes that satisfy Hückel’s rule, Nature, 2020, 578, 563–567. DOI: 10.1038/s41586-020-2004-7

Catalysis

DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol

Publication Details

  • Authors: M. Barona, C. A. Gaggioli, L. Gagliardi, and R. Q. Snurr
  • Publication Number: 358
  • Year: 2020
  • Journal: J. Phys. Chem. A
External Link

M. Barona, C. A. Gaggioli, L. Gagliardi, and R. Q. Snurr, DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol, J. Phys. Chem. A, 2020, 124, 1580–1592. DOI: 10.1021/acs.jpca.9b11835

Electronic Structure - Modeling Properties

Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange

Publication Details

  • Authors: S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 357
  • Year: 2020
  • Journal: J. Phys. Chem. A
External Link

S. J. Stoneburner, D. G. Truhlar, and L. Gagliardi, Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange, J. Phys. Chem. A, 2020, 124, 1187–1195. DOI: 10.1021/acs.jpca.9b10772

Metal Organic Frameworks

Effects of Covalency on Anionic Redox Chemistry in Semiquinoid-Based Metal–Organic Frameworks

Publication Details

  • Authors: M. E. Ziebel, C. A. Gaggioli, A. B. Turkiewicz, W. Ryu, L. Gagliardi, and J. R. Long
  • Publication Number: 356
  • Year: 2020
  • Journal: J. Am. Chem. Soc.
External Link

M. E. Ziebel, C. A. Gaggioli, A. B. Turkiewicz, W. Ryu, L. Gagliardi, and J. R. Long, Effects of Covalency on Anionic Redox Chemistry in Semiquinoid-Based Metal–Organic Frameworks, J. Am. Chem. Soc., 2020, 142, 2653–2664. DOI: 10.1021/jacs.9b13050

Actinides

The Role of the Organic Solvent Polarity in Isolating Uranyl Peroxide Capsule Fragments

Publication Details

  • Authors: A. Arteaga, D. Ray, E. Glass, N. P. Martin, L. N. Zakharov, L. Gagliardi, and M. Nyman
  • Publication Number: 355
  • Year: 2020
  • Journal: Inorg. Chem.
External Link

A. Arteaga, D. Ray, E. Glass, N. P. Martin, L. N. Zakharov, L. Gagliardi, and M. Nyman, The Role of the Organic Solvent Polarity in Isolating Uranyl Peroxide Capsule Fragments, Inorg. Chem., 2020, 59, 1633–1641. DOI: 10.1021/acs.inorgchem.9b02660

Electronic Structure - Modeling Properties

Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

Publication Details

  • Authors: D. Presti, J. Kadlec, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 354
  • Year: 2020
  • Journal: Theor. Chem. Acc.
External Link

D. Presti, J. Kadlec, D. G. Truhlar, and L. Gagliardi, Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies, Theor. Chem. Acc., 2020, 139, 30. DOI: 10.1007/s00214-019-2539-6

Catalysis

Synthesis and characterization of tetrairidium clusters in the metal organic framework UiO-67: Catalyst for ethylene hydrogenation

Publication Details

  • Authors: D. Yang, C. A. Gaggioli, E. Conley, M. Babucci, L. Gagliardi, and B. C. Gates
  • Publication Number: 353
  • Year: 2020
  • Journal: J. Catal.
External Link

D. Yang, C. A. Gaggioli, E. Conley, M. Babucci, L. Gagliardi, and B. C. Gates, Synthesis and characterization of tetrairidium clusters in the metal organic framework UiO-67: Catalyst for ethylene hydrogenation, J. Catal., 2020, 382, 165–172. DOI: 10.1016/j.jcat.2019.11.031

Actinides Classical Simulations

The Role of Cations in Uranyl Nanocluster Association: A Molecular Dynamics Study

Publication Details

  • Authors: K. Newcomb, V. Bernales, S. P. Tiwari, L. Gagliardi, and E. J. Maginn
  • Publication Number: 352
  • Year: 2020
  • Journal: Phys. Chem. Chem. Phys.
External Link

K. Newcomb, V. Bernales, S. P. Tiwari, L. Gagliardi, and E. J. Maginn, The Role of Cations in Uranyl Nanocluster Association: A Molecular Dynamics Study, Phys. Chem. Chem. Phys., 2020, 22, 1847–1854. DOI: 10.1039/C9CP05138D

Metal Organic Frameworks

Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60

Publication Details

  • Authors: S. M. Pratik, L. Gagliardi, and C. J. Cramer
  • Publication Number: 351
  • Year: 2020
  • Journal: J. Phys. Chem. C
External Link

S. M. Pratik, L. Gagliardi, and C. J. Cramer, Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60, J. Phys. Chem. C, 2020, 124, 1878–1887. DOI: 10.1021/acs.jpcc.9b10834

Electronic Structure - Methods

Periodic Electronic Structure Calculations With Density Matrix Embedding Theory

Publication Details

  • Authors: H. Q. Pham, M. R. Hermes, and L. Gagliardi
  • Publication Number: 350
  • Year: 2020
  • Journal: J. Chem. Theory Comput.
External Link

H. Q. Pham, M. R. Hermes, and L. Gagliardi, Periodic Electronic Structure Calculations With Density Matrix Embedding Theory, J. Chem. Theory Comput., 2020, 16, 130–140. DOI: 10.1021/acs.jctc.9b00939

Catalysis

The Effects of Active Site and Support on Hydrogen Elimination over Transition-Metal-Functionalized Yttria-Decorated Metal–Organic Frameworks

Publication Details

  • Authors: B. Yang, K. Sharkas, L. Gagliardi, and D. G. Truhlar
  • Publication Number: 349
  • Year: 2019
  • Journal: Catal. Sci. Technol.
External Link

B. Yang, K. Sharkas, L. Gagliardi, and D. G. Truhlar, The Effects of Active Site and Support on Hydrogen Elimination over Transition-Metal-Functionalized Yttria-Decorated Metal–Organic Frameworks, Catal. Sci. Technol., 2019, 9, 7003–7015. DOI: 10.1039/C9CY01069F

Electronic Structure - Modeling Properties

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals

Publication Details

  • Authors: A. M. Sand, K. M. Kidder, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 348
  • Year: 2019
  • Journal: J. Phys. Chem. A
External Link

A. M. Sand, K. M. Kidder, D. G. Truhlar, and L. Gagliardi, Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals, J. Phys. Chem. A, 2019, 123, 9809–9817. DOI: 10.1021/acs.jpca.9b08134

Catalysis Metal Organic Frameworks

Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework

Publication Details

  • Authors: 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
  • Publication Number: 347
  • Year: 2019
  • Journal: J. Am. Chem. Soc.
External Link

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

Electronic Structure - Methods

OpenMolcas: From Source Code to Insight

Publication Details

  • Authors: 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
  • Publication Number: 346
  • Year: 2019
  • Journal: J. Chem. Theory Comput.
External Link

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

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: 345
  • 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: 344
  • 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: 343
  • 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: 342
  • 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 Metal Organic 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: 341
  • 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: 340
  • 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: 339
  • 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 Metal Organic 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: 338
  • 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: 337
  • 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: 336
  • 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: 335
  • 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: 334
  • 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

Metal Organic 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: 333
  • 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: 332
  • 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: 331
  • 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: 330
  • 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

Metal Organic 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: 329
  • 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: 328
  • 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: 327
  • 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: 326
  • 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: 325
  • 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