Publications

D. Zhang, Y. Kim, M. R. Hennefarth, L. Gagliardi, and D. G. Truhlar, MC25: An Accurate Meta Pair-Density Functional for Multiconfiguration Pair-Density Functional Theory and Linearized Pair-Density Functional Theory, J. Chem. Theory Comput., 2025. DOI: 10.1021/acs.jctc.5c01321

A. Seal, L. Gagliardi, and A. L. Ferguson, Computing Reaction Kinetics with MC-PDFT–OPESf: Combining Multireference Electronic Structure Theory and Enhanced Sampling, J. Phys. Chem. Lett., 2025, 16, 11458–11463. DOI: 10.1021/acs.jpclett.5c02966

H. S. Clifford, M. R. Hennefarth, D. G. Truhlar, and L. Gagliardi, Analytic Dipole Moments For Complete Active Space Linearized Pair-Density Functional Theory, J. Phys. Chem. Lett., 2025, 16, 10400–10409. DOI: 10.1021/acs.jpclett.5c02466

A. Seal, S. Perego, M. R. Hennefarth, U. Raucci, L. Bonati, A. L. Ferguson, M. Parrinello, and L. Gagliardi, Weighted Active Space Protocol for Multireference Machine-Learned Potentials, PNAS, 2025, 122, e2513693122. DOI: 10.1073/pnas.2513693122

A. E. A. Fouda, B. Jangid, E. Pelimanni, S. H. Southworth, P. J. Ho, L. Gagliardi, and L. Young, Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory, J. Phys. Chem. A, 2025. DOI: 10.1021/acs.jpca.5c01789

J. S. Feder, B. S. Soloway, S. Verma, Z. Z. Geng, S. Wang, B. B. Kifle, E. G. Riendeau, Y. Tsaturyan, L. R. Weiss, M. Xie, J. Huang, A. Esser-Kahn, L. Gagliardi, D, D. Awschalom, and P. C. Maurer, A Fluorescent-Protein Spin Qubit. Nature, 2025. DOI: 10.1038/s41586-025-09417-w

M. R. Hennefarth, Y. Kim, B. Jangid, J. Wardzala, M. R. Hermes, D. G. Truhlar, and L. Gagliardi, MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies, J. Chem. Theory Comput., 2025. DOI: 10.1021/acs.jctc.5c00899

M. Mandal, M. R. Hermes, F. Berger, J. Sauer, and L. Gagliardi, Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods, J. Phys. Chem. C, 2025, 129, 14418–14429. DOI: 10.1021/acs.jpcc.5c04695

H. Xie, M. A. Khoshooei, M. Mandal, S. M. Vornholt, J. Hofmann, L. M. Tufaro, K. O. Kirlikovali, D. A. Grimes, S. Lee, S. Su, S. Reischauer, D. Sengupta, K. Fahy, K. Ma, X. Wang, F. Sha, W. Gong, Y. Che, J. G. Vitillo, J. S. Anderson, J. M. Notestein, K. W. Chapman, L. Gagliardi, and O. K. Farha, Introducing Metal–Sulfur Active Sites in Metal–Organic Frameworks Via Post-Synthetic Modification for Hydrogenation Catalysis, Nature Chemistry, 2025. DOI: 10.1038/s41557-025-01876-y

V. Agarawal, R. Khurana, C. Liu, M. R. Hermes, C. Knight, and L. Gagliardi, Enabling Multireference Calculations on Multimetallic Systems with Graphic Processing Units, J. Chem. Theory Comput., 2025, 21, 7378–7393. DOI: 10.1021/acs.jctc.5c00648

A. Sauza-de la Vega, A. Darù, S. Nofz, and L. Gagliardi, Designing Molecular Qubits: Computational Insights into First-Row and Group 6 Transition Metal Complexes, Chem. Sci., 2025, 16, 12896-12905. DOI: 10.1039/D5SC02544C

M. R. Hermes, B. Jangid, V. Agarawal, and L. Gagliardi, Localized Active Space State Interaction Singles, J. Chem. Theory Comput., 2025, 21, 6446–6463. DOI: 10.1021/acs.jctc.5c00387

S. Verma, A. Mitra, Q. Wang, R. D’Cunha, B. Jangid, M. R. Hennefarth, V. Agarawal, L. Otis, S. Haldar, M. R. Hermes, and L. Gagliardi, Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications, arXiv, 2025. DOI: 10.48550/arXiv.2505.13394

R. Zhao, T. R. Scott, J. Schmid, L. Löbbert, R. Bermejo-Deval, Y. Liu, L. Gagliardi, M. Neurock, and J. A. Lercher, Cross-Aldol Condensation on Missing Linker Sites of Metal–Organic Framework UiO-66, Journal of Catalysis, 2025, 448, 116204. DOI: 10.1016/j.jcat.2025.116204

S. Verma, R. D’Cunha, A. Mitra, M. R. Hermes, S. K. Gray, M. Otten, and L. Gagliardi, Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles, J. Chem. Theory Comput., 2025, 21, 7460–7470. DOI: 10.1021/acs.jctc.5c00745

A. Darù, J. Anderson, D. Proserpio, and L. Gagliardi, Symmetry is the Key to the Design of Reticular Frameworks, Adv. Mater., 2025, 2414617. DOI: 10.1002/adma.202414617

S. Verma, M. R. Hermes, and L. Gagliardi, Density Matrix Embedding Pair-Density Functional Theory for Molecules, J. Phys. Chem. Lett., 2025, 16, 5348–5357. DOI: 10.1021/acs.jpclett.5c00829

J. J. Wardzala, D. S. King, and L. Gagliardi, Automated Multireference Vertical Excitations for Transition-Metal Compounds, J. Phys. Chem. A, 2025, 129, 2683–2691. DOI: 10.1021/acs.jpca.4c08597

K. O. Kirlikovali, A. Gómez-Torres, A. Sauza-de la Vega, A. Darù, M. D. Krzyaniak, P. Garg, C. D. Malliakas, M. R. Wasielewski, L. Gagliardi, and O. K. Farha, Electronically Tunable Low-Valent Uranium Metallacarboranes, Inorg. Chem, 2025, 64, 4749–4760. DOI: 10.1021/acs.inorgchem.4c04431

H. L. Nguyen, A. Darù, S. Chheda, A. H. Alawadhi, S. E. Neumann, L. Wang, X. Bai, M. O. Alawad, C. Borgs, J. T. Chayes, J. Sauer, L. Gagliardi, and O. M. Yaghi, Pinpointing the Onset of Water Harvesting in Reticular Frameworks from Structure, ACS Cent. Sci., 2025, 11, 665–671. DOI: 10.1021/acscentsci.4c01878

Z. Bai, M. Redington, S. Haldar, N. B. Beck, J. M. Sperling, B. Scheibe, J. P. Brannon, E. Zurek, L. Gagliardi, and T. E. Albrecht, High-Pressure Effects on an Octa-Hydrated Curium Complex: An Experimental and Theoretical Investigation, J. Am. Chem. Soc., 2025, 147, 6137–6148. DOI: 10.1021/jacs.4c17589

L. Otis, Y. Jin, V. W. Yu, S. Chen, L. Gagliardi, and G. Galli, Strongly Correlated States of Transition Metal Spin Defects: The Case of an Iron Impurity in Aluminum Nitride, J. Phys. Chem. Lett., 2025, 16, 3092–3099. DOI: 10.1021/acs.jpclett.5c00287

Q. Wang, R. D’Cunha, A. Mitra, S. K. Gray, M. Otten, and L. Gagliardi, Non-unitary Variational Quantum Eigensolver with the Localized Active Space Method and Cost Mitigation, J. Phys. Chem. A, 2025. DOI: 10.1021/acs.jpca.5c03028

J. J. Bao, D. Zhang, S. Zhang, L. Gagliardi, and D. G. Truhlar, A Hybrid Meta On-Top Functional for Multiconfiguration Pair-Density Functional Theory, Proceedings of the National Academy of Sciences of the U. S. A., 2025, 122, e2419413121. DOI: 10.1073/pnas.2419413121

Z. Zhou, T. Ma, H. Zhang, S. Chheda, H. Li, K. Wang, S. Ehrling, R. Giovine, C. Li, A. H. Alawadhi, M. M. Abduljawad, M. O. Alawad, L. Gagliardi, J. Sauer, and O. M. Yaghi, Carbon Dioxide Capture from Open Air Using Covalent Organic Frameworks, Nature, 2024, 635, 96–101. DOI: 10.1038/s41586-024-08080-x

R. D’Cunha, C. L. Cortes, L. Gagliardi, and S. K. Gray, Fragment-Based Initialization for Quantum Subspace Methods, Physical Review A, 2024, 110, 042613. DOI: 10.1103/PhysRevA.110.042613

M. R. Hennefarth, D. G. Truhlar, and L. Gagliardi, Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory, J. Chem. Theory Comput., 2024, 20, 8741–8748. DOI: 10.1021/acs.jctc.4c01061

Q. Cui, M. De Vivo, and L. Gagliardi, The Next Twenty Years of the Journal of Chemical Theory and Computation, J. Chem. Theory Comput., 2024, 20, 7691. DOI: 10.1021/acs.jctc.4c01067

A. Mitra, R. D’Cunha, Q. Wang, M. R. Hermes, Y. Alexeev, S. K. Gray, M. Otten, and L. Gagliardi, The Localized Active Space Method with Unitary Selective Coupled Cluster, J. Chem. Theory Comput., 2024, 20, 7865–7875. DOI: 10.1021/acs.jctc.4c00528

D. S. King, B. Jangid, M. R. Hermes, and L. Gagliardi, Bridging the Gap Between Molecules and Materials in Quantum Chemistry with Localized Active Spaces, ChemRxiv, 2024. DOI: 10.26434/chemrxiv-2024-rhgvg

Š. Kunstelj, A. Darù, A. Sauza-de la Vega, G. D. Stroscio, E. Edwards, R. Papadopoulos, L. Gagliardi, and A. Wuttig, Competitive Valerate Binding Enables RuO₂-Mediated Butene Electrosynthesis in Water, J. Am. Chem. Soc., 2024, 146, 20584–20593. DOI: 10.1021/jacs.4c01776

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

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, 128, 11328–11339. DOI: 10.1021/acs.jpcc.4c01733

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

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

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

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

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

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

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

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

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

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. Sci, 2024, 10, 833–841. DOI: 10.1021/acscentsci.3c01559

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

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

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

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

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