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Publications

The inquisitive nature of the Gagliardi group is what leads us to new discoveries, further research, and open possibilities as a result of our findings. We invite you to read our publications in peer-reviewed journals across the globe!

Found 442 Results

Electronic Structure - Modeling Properties 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

Machine Learning Reticular 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: 387
  • 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: 386
  • 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

Electronic Structure - Methods

Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: P. Sharma, J. J. Bao, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 385
  • 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

Reticular 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: 384
  • 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: 383
  • 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: 382
  • 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: 381
  • 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: 380
  • 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: 379
  • 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: 378
  • 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: 377
  • 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: 376
  • 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: 375
  • 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

Reticular 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: 374
  • 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

Reticular 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: 373
  • 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 Reticular 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: 372
  • 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: 371
  • 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: 370
  • 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

Reticular 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: 369
  • 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: 368
  • 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: 367
  • 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: 366
  • 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

Reticular 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: 365
  • 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: 364
  • 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 Reticular 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: 363
  • 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: 362
  • 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: 361
  • 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 Reticular 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: 360
  • 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 Reticular 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: 359
  • 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: 358
  • 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: 357
  • 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: 356
  • 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: 355
  • 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: 354
  • 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

Reticular 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: 353
  • 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: 352
  • 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: 351
  • 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: 350
  • 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: 349
  • 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

Reticular Frameworks

Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60

Publication Details

  • Authors: S. M. Pratik, L. Gagliardi, and C. J. Cramer
  • Publication Number: 348
  • 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: 347
  • 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: 346
  • 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: 345
  • 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 Reticular 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: 344
  • 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: 343
  • 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