Publications

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. 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. 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, arXiv, 2025. DOI: 10.48550/arXiv.2501.16280

Q. Wang, R. D’Cunha, A. Mitra, Y. Alexeev, S. K. Gray, M. Otten, and L. Gagliardi, Non-unitary Variational Quantum Eigensolver with the Localized Active Space Method and Cost Mitigation, arXiv, 2025. DOI: 10.48550/arXiv.2501.13371

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, article no. e2419413121. DOI: 10.1073/pnas.2419413121

J. S. Feder, B. S. Soloway, S. Verma, Z. Z. Geng, S. Wang, B. Kifle, E. G. Riendeau, Y. Tsaturyan, L. R. Weiss, M. Xie, J. Huang, A. Esser-Kahn, L. Gagliardi, D. D. Awschalom, P. C. Maurer, A Fluorescent-Protein Spin Qubit, arXiv, 2024. DOI: 10.48550/arXiv.2411.16835

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

A. Darù, J. Anderson, D. Proserpio, and L. Gagliardi, Symmetry is the key to the design of reticular frameworks, ChemRxiv, 2024. DOI: 10.26434/chemrxiv-2024-37wks

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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