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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 480 Results

Electronic Structure - Methods Quantum Computing

Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods

Publication Details

  • Authors: Q. Wang, V. Agarawal, M. R. Hermes, M. Motta, J. E. Rice, G. O. Jones, and L. Gagliardi
  • Publication Number: 480
  • Year: 2024
  • Journal: J. Chem. Phys.
External Link

Q. Wang, V. Agarawal, M. R. Hermes, M. Motta, J. E. Rice, G. O. Jones, and L. Gagliardi, Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods, J. Chem. Phys., 2024, 161, 014106. DOI: 10.1063/5.0215697

Classical Simulations Reticular Frameworks

High-Temperature Water Adsorption Isotherms and Ambient Temperature Water Diffusion Rates on Water Harvesting Metal–Organic Frameworks

Publication Details

  • Authors: J. Hastings, T. Lassitter, Z. Zheng, S. Chheda, J. I. Siepmann, L. Gagliardi, O. M. Yaghi, and T. G. Glover
  • Publication Number: 479
  • Year: 2024
  • Journal: J. Phys. Chem. C
External Link

J. Hastings, T. Lassitter, Z. Zheng, S. Chheda, J. I. Siepmann, L. Gagliardi, O. M. Yaghi, and T. G. Glover, High-Temperature Water Adsorption Isotherms and Ambient Temperature Water Diffusion Rates on Water Harvesting Metal–Organic Frameworks, J. Phys. Chem. C, 2024. DOI: 10.1021/acs.jpcc.4c01733

Quantum Computing

Quantum-centric supercomputing for materials science: A perspective on challenges and future directions

Publication Details

  • Authors: Y. Alexeev, M. Amsler, M. A. Barroca, S. Bassini, T. Battelle, D. Camps, D. Casanova, Y. Choi, F. T. Chong, C. Chung, C. Codella, A. D. Córcoles, J. Cruise, A. Di Meglio, I. Duran, T. Eckl, S. Economou, S. Eidenbenz, B. Elmegreen, C. Fare, I. Faro, C. Sanz Fernández, R. N. B. Ferreira, K. Fuji, B. Fuller, L. Gagliardi, G. Galli, J. R. Glick, I. Gobbi, P. Gokhale, S. de la Puente Gonzalez, J. Greiner, B. Gropp, M. Grossi, E. Gull, B. Healy, M. R. Hermes, B. Huang, T. S. Humble, N. Ito, A. F. Izmaylov, A. Javadi-Abhari, D. Jennewein, S. Jha, L. Jiang, B. Jones, W. A. de Jong, P. Jurcevic, W. Kirby, S. Kister, M. Kitagawa, J. Klassen, K. Klymko, K. Koh, M. Kondo, D. M. Küçükoğlu, K. Kurowski, T. Laino, R. Landfield, M. Leininger, V. Leyton-Ortega, A. Li, M. Lin, J. Liu, N. Lorente, A. Luckow, S. Martiel, F. Martin-Fernandez, M. Martonosi, C. Marvinney, A. C. Medina, D. Merten, A. Mezzacapo, K. Michielsen, A. Mitra, T. Mittal, K. Moon, J. Moore, S. Mostame, M. Motta, Y.-H. Na, Y. Nam, P. Narang, Y.-y. Ohnishi, D. Ottaviani, M. Otten, S. Pakin, V. R. Pascuzzi, E. Penault, T. Piontek, J. Pitera, P. Rall, G. S. Ravi, N. Robertson, M. Rossi, P. Rydlichowski, H. Ryu, G. Samsonidze, M. Sato, N. Saurabh, V. Sharma, K. Sharma, S. Shin, G. Slessman, M. Steiner, I. Sitdikov, I.-S. Suh, E. Switzer, W. Tang, J. Thompson, S. Todo, M. Tran, D. Trenev, C. Trott, H.-H. Tseng, N. M. Tubman, E. Tureci, D. G. Valiñas, S. Vallecorsa, C. Wever, K. Wojciechowski, X. Wu, S. Yoo, N. Yoshioka, V. W.-z. Yu, S. Yunoki, S. Zhuk, D. Zubarev
  • Publication Number: 478
  • Year: 2024
  • Journal: Future Generation Computer Systems
External Link

Y. Alexeev, M. Amsler, M. A. Barroca, S. Bassini, T. Battelle, D. Camps, D. Casanova, Y. Choi, F. T. Chong, C. Chung, C. Codella, A. D. Córcoles, J. Cruise, A. Di Meglio, I. Duran, T. Eckl, S. Economou, S. Eidenbenz, B. Elmegreen, C. Fare, I. Faro, C. Sanz Fernández, R. N. B. Ferreira, K. Fuji, B. Fuller, L. Gagliardi, G. Galli, J. R. Glick, I. Gobbi, P. Gokhale, S. de la Puente Gonzalez, J. Greiner, B. Gropp, M. Grossi, E. Gull, B. Healy, M. R. Hermes, B. Huang, T. S. Humble, N. Ito, A. F. Izmaylov, A. Javadi-Abhari, D. Jennewein, S. Jha, L. Jiang, B. Jones, W. A. de Jong, P. Jurcevic, W. Kirby, S. Kister, M. Kitagawa, J. Klassen, K. Klymko, K. Koh, M. Kondo, D. M. Küçükoğlu, K. Kurowski, T. Laino, R. Landfield, M. Leininger, V. Leyton-Ortega, A. Li, M. Lin, J. Liu, N. Lorente, A. Luckow, S. Martiel, F. Martin-Fernandez, M. Martonosi, C. Marvinney, A. C. Medina, D. Merten, A. Mezzacapo, K. Michielsen, A. Mitra, T. Mittal, K. Moon, J. Moore, S. Mostame, M. Motta, Y.-H. Na, Y. Nam, P. Narang, Y.-y. Ohnishi, D. Ottaviani, M. Otten, S. Pakin, V. R. Pascuzzi, E. Penault, T. Piontek, J. Pitera, P. Rall, G. S. Ravi, N. Robertson, M. Rossi, P. Rydlichowski, H. Ryu, G. Samsonidze, M. Sato, N. Saurabh, V. Sharma, K. Sharma, S. Shin, G. Slessman, M. Steiner, I. Sitdikov, I.-S. Suh, E. Switzer, W. Tang, J. Thompson, S. Todo, M. Tran, D. Trenev, C. Trott, H.-H. Tseng, N. M. Tubman, E. Tureci, D. G. Valiñas, S. Vallecorsa, C. Wever, K. Wojciechowski, X. Wu, S. Yoo, N. Yoshioka, V. W.-z. Yu, S. Yunoki, S. Zhuk, D. Zubarev, Quantum-centric supercomputing for materials science: A perspective on challenges and future directions, Future Generation Computer Systems, 2024, 160, 666-710. DOI: 10.1016/j.future.2024.04.060

Electronic Structure - Methods Photochemistry, Spectroscopy, Dynamics

Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding-Based Equation-of-Motion Coupled-Cluster Method

Publication Details

  • Authors: B. Jangid, M. R. Hermes, and L. Gagliardi
  • Publication Number: 477
  • Year: 2024
  • Journal: J. Phys. Chem. Lett.
External Link

B. Jangid, M. R. Hermes, and L. Gagliardi, Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding-Based Equation-of-Motion Coupled-Cluster Method, J. Phys. Chem. Lett., 2024, 15, 5954-5963. DOI: 10.1021/acs.jpclett.4c00957

Electronic Structure - Methods

Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems

Publication Details

  • Authors: V. Agarawal, D. S. King, M. R. Hermes, and L. Gagliardi
  • Publication Number: 476
  • Year: 2024
  • Journal: J. Chem. Theory Comput.
External Link

V. Agarawal, D. S. King, M. R. Hermes, and L. Gagliardi, Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems, J. Chem. Theory Comput., 2024, 20, 4654-4662. DOI: 10.1021/acs.jctc.4c00376

Catalysis Reticular Frameworks

A US perspective on closing the carbon cycle to defossilize difficult-to-electrify segments of our economy

Publication Details

  • Authors: W. J. Shaw, M. K. Kidder, S. R. Bare, M. Delferro, J. R. Morris , F. M. Toma, S. D. Senanayake, T. Autrey, E. J. Biddinger, S. Boettcher, M. E. Bowden, P. F. Britt, R. C. Brown, R. M. Bullock, J. G. Chen, C. Daniel, P. K. Dorhout, R. A. Efroymson, K. J. Gaffney, L. Gagliardi, A. S. Harper, D. J. Heldebrant, O. R. Luca, M. Lyubovsky, J. L. Male, D. J. Miller, T. Prozorov, R. Rallo, R. Rana, R. M. Rioux, A. D. Sadow, J. A. Schaidle, L. A. Schulte, W. A. Tarpeh, D. G. Vlachos, B. D. Vogt, R. S. Weber, J. Y. Yang, E. Arenholz , B. A. Helms, W. Huang, J. L. Jordahl, C. Karakaya, K. (C.) Kian, J. Kothandaraman, J. Lercher, P. Liu, D. Malhotra, K. T. Mueller, C. P. O’Brien, R. M. Palomino, L. Qi, J. A. Rodriguez, R. Rousseau, J. C. Russell, M. L. Sarazen, D. S. Sholl, E. A. Smith, M. Burke Stevens, Y. Surendranath, C. J. Tassone, B. Tran, W. Tumas, and K. S. Walton
  • Publication Number: 475
  • Year: 2024
  • Journal: Nature Reviews Chemistry
External Link

W. J. Shaw, M. K. Kidder, S. R. Bare, et al., A US perspective on closing the carbon cycle to defossilize difficult-to-electrify segments of our economy, Nat. Rev. Chem., 2024, 8, 376-400. DOI: 10.1038/s41570-024-00587-1

Electronic Structure - Methods Machine Learning

Deep Learning for Molecular Orbitals

Publication Details

  • Authors: D. King, D. Grzenda, R. Zhu, N. Hudson, I. Foster, and L. Gagliardi
  • Publication Number: 474
  • Year: 2024
  • Journal: ChemRxiv
External Link

D. King, D. Grzenda, R. Zhu, N. Hudson, I. Foster, and L. Gagliardi, Deep Learning for Molecular Orbitals, ChemRxiv, 2024. DOI: 10.26434/chemrxiv-2024-cvhtp

Catalysis

Catalytic, Spectroscopic, and Theoretical Studies of Fe4S4-Based Coordination Polymers as Heterogenous Coupled Proton–Electron Transfer Mediators for Electrocatalysis

Publication Details

  • Authors: N. Jiang, A. Darù, Š. Kunstelj, J. G. Vitillo, M. E. Czaikowski, A. S. Filatov, A. Wuttig, L. Gagliardi, and J. S. Anderson
  • Publication Number: 473
  • Year: 2024
  • Journal: J. Am. Chem. Soc.
External Link

N. Jiang, A. Darù, Š. Kunstelj, J. G. Vitillo, M. E. Czaikowski, A. S. Filatov, A. Wuttig, L. Gagliardi, and J. S. Anderson, Catalytic, Spectroscopic, and Theoretical Studies of Fe4S4-Based Coordination Polymers as Heterogenous Coupled Proton–Electron Transfer Mediators for Electrocatalysis, J. Am. Chem. Soc., 2024, 146, 12243–12252. DOI: 10.1021/jacs.4c03726

Electronic Structure - Methods

Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory

Publication Details

  • Authors: M. R. Hennefarth, M. R. Hermes, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 472
  • Year: 2024
  • Journal: J. Chem. Theory Comput.
External Link

M. R. Hennefarth, M. R. Hermes, D. G. Truhlar, and L. Gagliardi, Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory, J. Chem. Theory Comput., 2024, 20, 3637–3658. DOI: 10.1021/acs.jctc.4c00095

Quantum Computing

State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry

Publication Details

  • Authors: R. D’Cunha, M. Otten, M. R. Hermes, L. Gagliardi, and S. K. Gray
  • Publication Number: 471
  • Year: 2024
  • Journal: J. Chem. Theory Comput.
External Link

R. D’Cunha, M. Otten, M. R. Hermes, L. Gagliardi, and S. K. Gray, State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry, J. Chem. Theory Comput., 2024, 20, 3121–3130. DOI: 10.1021/acs.jctc.3c01283

Reticular Frameworks

Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal–Organic Framework

Publication Details

  • Authors: L. Wang, A. Daru, B. Jangid, J.-H. Chen, N. Jiang, S. N. Patel, L. Gagliardi, and J. S. Anderson
  • Publication Number: 470
  • Year: 2024
  • Journal: J. Am. Chem. Soc.
External Link

L. Wang, A. Daru, B. Jangid, J.-H. Chen, N. Jiang, S. N. Patel, L. Gagliardi, and J. S. Anderson, Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal–Organic Framework, J. Am. Chem. Soc., 2024, 146, 12063–12073. DOI: 10.1021/jacs.4c01860

Catalysis Electronic Structure - Methods

Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations

Publication Details

  • Authors: J. J. Wardzala, D.S. King, L. Ogunfowora, B. Savoie, and L. Gagliardi
  • Publication Number: 469
  • Year: 2024
  • Journal: ACS Cent. Sci.
External Link

J. J. Wardzala, D.S. King, L. Ogunfowora, B. Savoie, and L. Gagliardi, Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations, ACS Cent. Sci2024, 10, 833–841. DOI: 10.1021/acscentsci.3c01559

Catalysis Electronic Structure - Modeling Properties

Unveiling the Role of Surface Ir-Oxo Species in O2 Evolution at IrO2 Electrocatalysts via Embedded Cluster Multireference Calculations

Publication Details

  • Authors: F. Fasulo, A. Mitra, A. B. Muñoz-García, M. Pavone, and L. Gagliardi
  • Publication Number: 468
  • Year: 2024
  • Journal: J. Phys. Chem. C
External Link

F. Fasulo, A. Mitra, A. B. Muñoz-García, M. Pavone, and L. Gagliardi, Unveiling the Role of Surface Ir-Oxo Species in O2 Evolution at IrO2 Electrocatalysts via Embedded Cluster Multireference Calculations, J. Phys. Chem. C, 2024, 128, 7343–7351. DOI: 10.1021/acs.jpcc.4c01045

Electronic Structure - Methods Photochemistry, Spectroscopy, Dynamics

Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory

Publication Details

  • Authors: P. B. Calio, M. R. Hermes, J. J. Bao, I. F. Galván, R. Lindh, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 467
  • Year: 2024
  • Journal: J. Phys. Chem. A
External Link

P. B. Calio, M. R. Hermes, J. J. Bao, I. F. Galván, R. Lindh, D. G. Truhlar, and L. Gagliardi, Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory, J. Phys. Chem. A, 2024, 128, 1698–1706. DOI: 10.1021/acs.jpca.3c07048

Catalysis Electronic Structure - Modeling Properties

Divergent Bimetallic Mechanisms in Copper(II)-Mediated C–C, N–N, and O–O Oxidative Coupling Reactions

Publication Details

  • Authors: D. S. King, F. Wang, J. B. Gerken, C. A. Gaggioli, I. A. Guzei, Y. J. Kim, S. S. Stahl, and L. Gagliardi
  • Publication Number: 466
  • Year: 2024
  • Journal: J. Am. Chem. Soc.
External Link

D. S. King, F. Wang, J. B. Gerken, C. A. Gaggioli, I. A. Guzei, Y. J. Kim, S. S. Stahl, and L. Gagliardi, Divergent Bimetallic Mechanisms in Copper(II)-Mediated C–C, N–N, and O–O Oxidative Coupling Reactions, J. Am. Chem. Soc., 2024, 146, 3521–3530. DOI: 10.1021/jacs.3c13649

Reticular Frameworks

Harvesting Water from Air with High-Capacity, Stable Furan-Based Metal–Organic Frameworks

Publication Details

  • Authors: A. H. Alawadhi, S. Chheda, G. D. Stroscio, Z. Rong, D. Kurandina, H. L. Nguyen, N. Rampal, Z. Zheng, L. Gagliardi, and O. M. Yaghi
  • Publication Number: 465
  • Year: 2024
  • Journal: J. Am. Chem. Soc.
External Link

A. H. Alawadhi, S. Chheda, G. D. Stroscio, Z. Rong, D. Kurandina, H. L. Nguyen, N. Rampal, Z. Zheng, L. Gagliardi, and O. M. Yaghi, Harvesting Water from Air with High-Capacity, Stable Furan-Based Metal–Organic Frameworks, J. Am. Chem. Soc., 2024, 146, 2160–2166. DOI: 10.1021/jacs.3c11947

Classical Simulations Electronic Structure - Methods

QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations

Publication Details

  • Authors: H. Lin, Y. Zhang, S. Pezeshki, A. W. Duster, B. Wang, X.-P. Wu, S.-W. Zheng, L. Gagliardi, D. G. Truhlar
  • Publication Number: 464
  • Year: 2023
  • Journal: Comput. Phys. Commun.
External Link

H. Lin, Y. Zhang, S. Pezeshki, A. W. Duster, B. Wang, X.-P. Wu, S.-W. Zheng, L. Gagliardi, D. G. Truhlar, QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations, Comput. Phys. Commun., 2024, 295, 108987. DOI: 10.1016/j.cpc.2023.108987

Machine Learning Reticular Frameworks

Shaping the Water-Harvesting Behavior of Metal–Organic Frameworks Aided by Fine-Tuned GPT Models

Publication Details

  • Authors: Z. Zheng, A. H. Alawadhi, S. Chheda, S. E. Neumann, N. Rampal, S. Liu, H. L. Nguyen, Y. Lin, Z. Rong, J. I. Siepmann, L. Gagliardi, A. Anandkumar, C. Borgs, J. T. Chayes, and O. M. Yaghi
  • Publication Number: 463
  • Year: 2023
  • Journal: J. Am. Chem. Soc.
External Link

Z. Zheng, A. H. Alawadhi, S. Chheda, S. E. Neumann, N. Rampal, S. Liu, H. L. Nguyen, Y. Lin, Z. Rong, J. I. Siepmann, L. Gagliardi, A. Anandkumar, C. Borgs, J. T. Chayes, and O. M. Yaghi, Shaping the Water-Harvesting Behavior of Metal–Organic Frameworks Aided by Fine-Tuned GPT Models, J. Am. Chem. Soc., 2023, 145, 28284–28295. DOI: 10.1021/jacs.3c12086

Catalysis Electronic Structure - Modeling Properties Reticular Frameworks

Mechanism of Benzene Hydroxylation on Tri-Iron Oxo-Centered Cluster-Based Metal–Organic Frameworks

Publication Details

  • Authors: J. G. Vitillo, M. Choudhary, M. C. Simons, L. Gagliardi, and A. Bhan
  • Publication Number: 462
  • Year: 2023
  • Journal: J. Phys. Chem. C
External Link

J. G. Vitillo, M. Choudhary, M. C. Simons, L. Gagliardi, and A. Bhan, Mechanism of Benzene Hydroxylation on Tri-Iron Oxo-Centered Cluster-Based Metal–Organic Frameworks, J. Phys. Chem. C, 2023, 127, 23246–23257. DOI: 10.1021/acs.jpcc.3c06423

Electronic Structure - Methods

Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: D. S. King, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 461
  • Year: 2023
  • Journal: J. Chem. Theory Comput.
External Link

D. S. King, D. G. Truhlar, and L. Gagliardi, Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2023, 19, 8118–8128. DOI: 10.1021/acs.jctc.3c00792

Electronic Structure - Modeling Properties

Linearized Pair-Density Functional Theory for Vertical Excitation Energies

Publication Details

  • Authors: M. R. Hennefarth, D. S. King, and L. Gagliardi
  • Publication Number: 460
  • Year: 2023
  • Journal: J. Chem. Theory Comput.
External Link

M. R. Hennefarth, D. S. King, and L. Gagliardi, Linearized Pair-Density Functional Theory for Vertical Excitation Energies, J. Chem. Theory Comput., 2023, 19, 7983–7988. DOI: 10.1021/acs.jctc.3c00863

Actinides Electronic Structure - Modeling Properties

Multiconfiguration Pair-Density Functional Theory for Vertical Excitation Energies in Actinide Molecules

Publication Details

  • Authors: A. Sarkar and L. Gagliardi
  • Publication Number: 459
  • Year: 2023
  • Journal: J. Phys. Chem. A
External Link

A. Sarkar and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory for Vertical Excitation Energies in Actinide Molecules, J. Phys. Chem. A, 2023, 127, 9389–9397. DOI: 10.1021/acs.jpca.3c05803

Electronic Structure - Methods

Sustainable Electronic Structure Software for Everyone, Everywhere

Publication Details

  • Authors: L. Gagliardi
  • Publication Number: 458
  • Year: 2023
  • Journal: J. Chem. Theory Comput.
External Link

L. Gagliardi, Sustainable Electronic Structure Software for Everyone, Everywhere, J. Chem. Theory Comput., 2023, 19, 6857–6858. DOI: 10.1021/acs.jctc.3c00968

Electronic Structure - Methods

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Publication Details

  • Authors: G. Li Manni, I. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. Bokarev, R. Broer, R. Cacciari, P. Calio, R. Carlson, R. Couto, L. Cerdán, L. Chibotaru, N. Chilton, J. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. Daoud, N. Dattani, P. Decleva, C. Graaf, M. Delcey, L. De Vico, W. Dobrautz, S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. Hennefarth, M. Hermes, C. Hoyer, M. Huix-Rotllant, V. Jaiswal, A. Kaiser, D. Kaliakin, M. Khamesian, D. King, V. Kochetov, M. Krośnicki, A. Kumaar, E. Larsson, S. Lehtola, M. Lepetit, H. Lischka, P. Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand, I. Merritt, F. Montorsi, M. Mörchen, A. Nenov, V. Nguyen, Y. Nishimoto, M. Oakley, M. Olivucci, M. Oppel, D. Padula, R. Pandharkar, Q. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. Safari, A. Sánchez-Mansilla, A. Sand, I. Schapiro, T. Scott, J. Segarra-Martí, F. Segatta, D. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. Staab, T. Straatsma, L. Sørensen, B. Tenorio, D. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. Voß, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. Zobel, and R. Lindh
  • Publication Number: 457
  • Year: 2023
  • Journal: J. Chem. Theory Comput.
External Link

G. Li Manni, I. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. Bokarev, R. Broer, R. Cacciari, P. Calio, R. Carlson, R. Couto, L. Cerdán, L. Chibotaru, N. Chilton, J. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. Daoud, N. Dattani, P. Decleva, C. Graaf, M. Delcey, L. De Vico, W. Dobrautz, S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. Hennefarth, M. Hermes, C. Hoyer, M. Huix-Rotllant, V. Jaiswal, A. Kaiser, D. Kaliakin, M. Khamesian, D. King, V. Kochetov, M. Krośnicki, A. Kumaar, E. Larsson, S. Lehtola, M. Lepetit, H. Lischka, P. Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand, I. Merritt, F. Montorsi, M. Mörchen, A. Nenov, V. Nguyen, Y. Nishimoto, M. Oakley, M. Olivucci, M. Oppel, D. Padula, R. Pandharkar, Q. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. Safari, A. Sánchez-Mansilla, A. Sand, I. Schapiro, T. Scott, J. Segarra-Martí, F. Segatta, D. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. Staab, T. Straatsma, L. Sørensen, B. Tenorio, D. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. Voß, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. Zobel, and R. Lindh, The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry, J. Chem. Theory Comput., 2023, 19, 6933–6991. DOI: 10.1021/acs.jctc.3c00182

Electronic Structure - Modeling Properties Molecular Qubits and Magnets

Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-Decker Dimeric Cr(II) Complex

Publication Details

  • Authors: A. Sarkar, M. R. Hermes, C. J. Cramer, J. S. Anderson, and L. Gagliardi
  • Publication Number: 456
  • Year: 2023
  • Journal: J. Am. Chem. Soc.
External Link

A. Sarkar, M. R. Hermes, C. J. Cramer, J. S. Anderson, and L. Gagliardi, Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-Decker Dimeric Cr(II) Complex, J. Am. Chem. Soc., 2023, 145, 22394–22402. DOI: 10.1021/jacs.3c05277

Reticular Frameworks

A Porous Crystalline Nitrone-Linked Covalent Organic Framework

Publication Details

  • Authors: D. Kurandina, B. Huang, W. Xu, N. Hanikel, A. Darù, G. D. Stroscio, K. Wang, L. Gagliardi, F. D. Toste, and O. M. Yaghi
  • Publication Number: 455
  • Year: 2023
  • Journal: Angew. Chem., Int. Ed.
External Link

D. Kurandina, B. Huang, W. Xu, N. Hanikel, A. Darù, G. D. Stroscio, K. Wang, L. Gagliardi, F. D. Toste, and O. M. Yaghi, A Porous Crystalline Nitrone-Linked Covalent Organic Framework, Angew. Chem., Int. Ed., 2023, 62, e202307674. DOI: 10.1002/anie.202307674

Electronic Structure - Modeling Properties Molecular Qubits and Magnets

Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding

Publication Details

  • Authors: S. Verma, A. Mitra, Y. Jin, S. Haldar, C. Vorwerk, M. R. Hermes, G. Galli, and L. Gagliardi
  • Publication Number: 454
  • Year: 2023
  • Journal: J. Phys. Chem. Lett.
External Link

S. Verma, A. Mitra, Y. Jin, S. Haldar, C. Vorwerk, M. R. Hermes, G. Galli, and L. Gagliardi, Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding, J. Phys. Chem. Lett., 2023, 14, 7703–7710. DOI: 10.1021/acs.jpclett.3c01875

Catalysis Electronic Structure - Modeling Properties Reticular Frameworks

Challenge of Small Energy Differences in Metal–Organic Framework Reactivity

Publication Details

  • Authors: N. Dohrmann, D. S. King, C. A. Gaggioli, and L. Gagliardi
  • Publication Number: 453
  • Year: 2023
  • Journal: J. Phys. Chem. C
External Link

N. Dohrmann, D. S. King, C. A. Gaggioli, and L. Gagliardi, Challenge of Small Energy Differences in Metal–Organic Framework Reactivity, J. Phys. Chem. C, 2023, 127, 16891–16900. DOI: 10.1021/acs.jpcc.3c03888

Reticular Frameworks

Three Future Directions for Metal–Organic Frameworks

Publication Details

  • Authors: L. Gagliardi and O. M. Yaghi
  • Publication Number: 452
  • Year: 2023
  • Journal: Chem. Mater.
External Link

L. Gagliardi and O. M. Yaghi, Three Future Directions for Metal–Organic Frameworks, Chem. Mater., 2023, 35, 5711–5712. DOI: 10.1021/acs.chemmater.3c01706

Catalysis Reticular Frameworks

Validation of the Cossee-Arlman Mechanism for Propylene Oligomerization on Ni/UiO-66

Publication Details

  • Authors: B. Yeh, S. Chheda, J. Zheng, J. Schmid, L. Löbbert, R. Bermejo-Deval, O. Y. Gutiérrez, J. A. Lercher, L. Gagliardi, and A. Bhan
  • Publication Number: 451
  • Year: 2023
  • Journal: Catal. Sci. Technol.
External Link

B. Yeh, S. Chheda, J. Zheng, J. Schmid, L. Löbbert, R. Bermejo-Deval, O. Y. Gutiérrez, J. A. Lercher, L. Gagliardi, and A. Bhan, Validation of the Cossee–Arlman mechanism for propylene oligomerization on Ni/UiO-66, Catal. Sci. Technol., 2023, 13, 4213–4222. DOI: 10.1039/D3CY00570D

Electronic Structure - Methods

Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory

Publication Details

  • Authors: A. Mitra, M. R. Hermes, and L. Gagliardi
  • Publication Number: 450
  • Year: 2023
  • Journal: J. Chem. Theory Comput.
External Link

A. Mitra, M. R. Hermes, and L. Gagliardi, Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory, J. Chem. Theory Comput., 2023, 19, 3498–3508. DOI: 10.1021/acs.jctc.3c00247

Reticular Frameworks

Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation

Publication Details

  • Authors: J. G. Vitillo, C. C. Lu, A. Bhan, and L. Gagliardi
  • Publication Number: 449
  • Year: 2023
  • Journal: Cell Rep. Phys. Sci.
External Link

J. G. Vitillo, C. C. Lu, A. Bhan, and L. Gagliardi, Comparing the reaction profiles of single iron catalytic sites in enzymes and in reticular frameworks for methane-to-methanol oxidation, Cell Rep. Phys. Sci., 2023, 4, 101422. DOI: 10.1016/j.xcrp.2023.101422

Electronic Structure - Methods

Linearized Pair-Density Functional Theory

Publication Details

  • Authors: M. Hennefarth, M. Hermes, D. Truhlar, and L. Gagliardi
  • Publication Number: 448
  • Year: 2023
  • Journal: J. Chem. Theory Comput.
External Link

Hennefarth, M. Hermes, D. Truhlar, and L. Gagliardi, Linearized Pair-Density Functional Theory, J. Chem. Theory Comput.., 2023, 19, 3172–3183. DOI: 10.1021/acs.jctc.3c00207

Electronic Structure - Methods

Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction

Publication Details

  • Authors: A. Lykhin, M. Baumgarten, D. Truhlar, and L. Gagliardi
  • Publication Number: 447
  • Year: 2023
  • Journal: J. of Phys. Chem. A
External Link

A. Lykhin, M. Baumgarten, D. Truhlar, and L. Gagliardi, Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction, J. of Phys. Chem. A, 2023, 127, 4194–4205. DOI: 10.1021/acs.jpca.3c01142

Electronic Structure - Methods Molecular Qubits and Magnets

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

Publication Details

  • Authors: Haldar, A. Mitra, M. Hermes, and L. Gagliardi
  • Publication Number: 446
  • Year: 2023
  • Journal: J. Phys. Chem. Lett.
External Link

S. Haldar, A. Mitra, M. Hermes, and L. Gagliardi, Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory, J. Phys. Chem. Lett., 2023, 14, 4273–4280. DOI: 10.1021/acs.jpclett.3c00551

Classical Simulations Reticular Frameworks

Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal–Organic Frameworks

Publication Details

  • Authors: S. Chheda, W. Jeong, N. Hanikel, L. Gagliardi, and J. Siepmann
  • Publication Number: 445
  • Year: 2023
  • Journal: J. Phys. Chem. C
External Link

S. Chheda, W. Jeong, N. Hanikel, L. Gagliardi, and J. Siepmann, Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal–Organic Frameworks, J. Phys. Chem. C., 2023, 127, 7837–7851. DOI: 10.1021/acs.jpcc.3c00354

Classical Simulations Reticular Frameworks

MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting

Publication Details

  • Authors: N. Hanikel, D. Kurandina, S. Chheda, Z. Zheng, Z. Rong, S. E. Neumann, J. Sauer, J. I. Siepmann, L. Gagliardi, and O. M. Yaghi
  • Publication Number: 444
  • Year: 2023
  • Journal: ACS Cent. Sci.
External Link

N. Hanikel, D. Kurandina, S. Chheda, Z. Zheng, Z. Rong, S. E. Neumann, J. Sauer, J. I. Siepmann, L. Gagliardi, and O. M. Yaghi, MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting, ACS Cent. Sci., 2023, 9, 551–557. DOI: 10.1021/acscentsci.3c00018

Reticular Frameworks

Broad Electronic Modulation of 2D Metal-Organic Frameworks Over Four Distinct Redox States

Publication Details

  • Authors: L. Wang, A. Sarkar, G. Grocke, D. Laorenza, B. Cheng, A. Ritchhart, A. Filatov, S. Patel, L. Gagliardi, and J. Anderson
  • Publication Number: 443
  • Year: 2023
  • Journal: J. Am. Chem. Soc.
External Link

L. Wang, A. Sarkar, G. Grocke, D. Laorenza, B. Cheng, A. Ritchhart, A. Filatov, S. Patel, L. Gagliardi, and J. Anderson, Broad Electronic Modulation of 2D Metal-Organic Frameworks Over Four Distinct Redox States, J. Am. Chem. Soc., 2023, 145, 8486–8497. DOI: 10.1021/jacs.3c00495

Catalysis Machine Learning Reticular Frameworks

High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal–Organic-Framework-Supported Catalyst Design

Publication Details

  • Authors: K. E. McCullough, D. S. King, S. P. Chheda, M. S. Ferrandon, T. A. Goetjen, Z. H. Syed, T. R. Graham, N. M. Washton, O. K. Farha, L. Gagliardi, and M. Delferro
  • Publication Number: 442
  • Year: 2023
  • Journal: ACS Cent. Sci.
External Link

K. E. McCullough, D. S. King, S. P. Chheda, M. S. Ferrandon, T. A. Goetjen, Z. H. Syed, T. R. Graham, N. M. Washton, O. K. Farha, L. Gagliardi, and M. Delferro, High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal–Organic-Framework-Supported Catalyst Design, ACS Cent. Sci., 2023, 9, 266–276. DOI: 10.1021/acscentsci.2c01422

Catalysis Reticular Frameworks

Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis

Publication Details

  • Authors: B. Yeh, S. Chheda, S. D. Prinslow, A. S. Hoffman, J. Hong, J. E. Perez-Aguilar, S. R. Bare, C. C. Lu, L. Gagliardi, and A. Bhan
  • Publication Number: 441
  • Year: 2023
  • Journal: J. Am. Chem. Soc.
External Link

B. Yeh, S. Chheda, S. D. Prinslow, A. S. Hoffman, J. Hong, J. E. Perez-Aguilar, S. R. Bare, C. C. Lu, L. Gagliardi, and A. Bhan, Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis, J. Am. Chem. Soc.2023, 145, 3408–3418. DOI: 10.1021/jacs.2c10551

Actinides Molecular Qubits and Magnets

Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes

Publication Details

  • Authors: D. Ray, M. S. Oakley, A. Sarkar, X. Bai, and L. Gagliardi
  • Publication Number: 440
  • Year: 2023
  • Journal: Inorg. Chem.
External Link

D. Ray, M. S. Oakley, A. Sarkar, X. Bai, and L. Gagliardi, Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes, Inorg. Chem.2023, 62, 1649–1658. DOI: 10.1021/acs.inorgchem.2c04013

Catalysis Reticular Frameworks

Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes

Publication Details

  • Authors: L. Löbbert, S. Chheda, J. Zheng, N. Khetrapal, J. Schmid, R. Zhao, C. A. Gaggioli, D. M. Camaioni, R. Bermejo-Deval, O. Y. Gutiérrez, Y. Liu, J. I. Siepmann, M. Neurock, L. Gagliardi, and J. A. Lercher
  • Publication Number: 439
  • Year: 2023
  • Journal: J. Am. Chem. Soc.
External Link

L. Löbbert, S. Chheda, J. Zheng, N. Khetrapal, J. Schmid, R. Zhao, C. A. Gaggioli, D. M. Camaioni, R. Bermejo-Deval, O. Y. Gutiérrez, Y. Liu, J. I. Siepmann, M. Neurock, L. Gagliardi, and J. A. Lercher, Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes, J. Am. Chem. Soc., 2023, 145, 1407–1422. DOI: 10.1021/jacs.2c12192

Reticular Frameworks

Node Distortion as a Tunable Mechanism for Negative Thermal Expansion in Metal–Organic Frameworks

Publication Details

  • Authors: Z. Chen, G. D. Stroscio, J. Liu, Z. Lu, J. T. Hupp, L. Gagliardi, and K. W. Chapman
  • Publication Number: 438
  • Year: 2022
  • Journal: J. Am. Chem. Soc.
External Link

Z. Chen, G. D. Stroscio, J. Liu, Z. Lu, J. T. Hupp, L. Gagliardi, and K. W. Chapman, Node Distortion as a Tunable Mechanism for Negative Thermal Expansion in Metal–Organic Frameworks, J. Am. Chem. Soc., 2022, 145, 268–276. DOI: 10.1021/jacs.2c09877

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: 437
  • 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, 18, 7205–7217. 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: 436
  • 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: 435
  • 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: 434
  • 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: 433
  • 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: 432
  • 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: 431
  • 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