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L

Laura Gagliardi

university of chicago

97H-index
1.1KPaper Count
3.8WCitation Count
Published Papers 396
Publication Date
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Unraveling Water Sorption in Single-Crystal MOFs: Insights from Spectroscopy and Modeling on the Role of Structure, Composition, and Guest Molecules
errSmall
IF12.1
err2026-05-06
err0
errOAAI
errJonas Tittel; Fabian Knechtel; Orysia Zaremba; Andrea Darù; Jacopo Andreo; Laura Gagliardi; Stefan Wuttke; Evelyn Ploetz
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Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-23
err0
errOAAI
errRommie E. Amaro; Victor Batista; Jochen Blumberger; Yee Siew Choong; Clémence Corminboeuf; Zoe Cournia; Qiang Cui; Marco De Vivo; Francesco A. Evangelista; Yi Qin Gao; Debashree Ghosh; Xiao He; Olexandr Isayev; Syma Khalid; Johannes Kirchmair; John R. Kitchin; Haiyan Liu; Kevin J. Naidoo; Duc Nguyen; Ariane Nunes Alves; Giulia Palermo; Brett Savoie; Thereza A. Soares; Pratyush Tiwary; Guowei Wei; Xiao Zheng; Tong Zhu; Kenneth M. Merz Jr.; Laura Gagliardi
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Multireference Methods for Chemistry and Materials Science: Automated Active Spaces; Efficient Dynamic Correlation; and Extended Systems
errChemical Reviews
IF55.8
err2026-04-03
err0
PREAI
errJacob J. Wardzala; Matthew R. Hennefarth; Valay Agarawal; Bhavnesh Jangid; Aniruddha Seal; Matthew R. Hermes; Daniel S. King; Laura Gagliardi
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Direct CO2 Reduction to CO with an Fe4S4-Based Coordination Polymer
errJournal of the American Chemical Society
IF15.6
err2026-04-02
err0
PREAI
errLinh N. V. Le; Andrea Darù; Špela Kunstelj; Anna Wuttig; Laura Gagliardi; John S. Anderson
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Correction to “Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to Realistic Applications”
errChemical Reviews
IF55.8
err2026-02-24
err0
PREAI
errShreya Verma; Abhishek Mitra; Qiaohong Wang; Ruhee D’Cunha; Bhavnesh Jangid; Matthew R. Hennefarth; Valay Agarawal; Leon Otis; Soumi Haldar; Matthew R. Hermes; Laura Gagliardi
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Bridging the gap between molecules and materials in quantum chemistry with localized active spaces
errNature Communications
IF15.7
err2025-12-02
err0
errOAAI
errDaniel S. King; Bhavnesh Jangid; Matthew R. Hermes; Laura Gagliardi
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errSave
Discovery of Stacking Heterogeneity, Layer Buckling, and Residual Water in COF-999-NH2 and Implications on CO2 Capture
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2025-12-01
err0
PREAI
errDaglar, Hilal; Zhou, Zihui; Zhu, Ray; Parihar, Pragya; Siepmann, J. Ilja; Yaghi, Omar M.; Gagliardi, Laura
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Linearized Pair-Density Functional Theory with Spin-Orbit Coupling
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errJangid, Bhavnesh; Hennefarth, Matthew R.; Hermes, Matthew R.; Truhlar, Donald G.; Gagliardi, Laura
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A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-11-01
err0
PREAI
errAlexeev, Yuri; Batista, Victor S.; Bauman, Nicholas; Bertels, Luke; Claudino, Daniel; Dutta, Rishab; Gagliardi, Laura; Godwin, Scott; Govind, Niranjan; Head-Gordon, Martin; Hermes, Matthew R.; Kowalski, Karol; Li, Ang; Liu, Chenxu; Liu, Junyu; Liu, Ping; Garcia-Lastra, Juan M.; Mejia-Rodriguez, Daniel; Mueller, Karl; Otten, Matthew; Peng, Bo; Raugas, Mark; Reiher, Markus; Rigor, Paul; Shaw, Wendy J.; Van Schilfgaarde, Mark; Vegge, Tejs; Zhang, Yu; Zheng, Muqing; Zhu, Linghua
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Computing Reaction Kinetics with MC-PDFT–OPESf: Combining Multireference Electronic Structure Theory and Enhanced Sampling
errThe Journal of Physical Chemistry Letters
IF0
err2025-10-27
err0
PREAI
errAniruddha Seal; Laura Gagliardi; Andrew L. Ferguson
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MC25: An Accurate Meta Pair-Density Functional for Multiconfiguration Pair-Density Functional Theory and Linearized Pair-Density Functional Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-10-01
err0
PREAI
errZhang, Dayou; Kim, Younghwan; Hennefarth, Matthew R.; Gagliardi, Laura; Truhlar, Donald G.
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Author Correction: Introducing metal–sulfur active sites in metal–organic frameworks via post-synthetic modification for hydrogenation catalysis
errNature Chemistry
IF20.2
err2025-09-23
err0
PREAI
errHaomiao Xie; Milad Ahmadi Khoshooei; Mukunda Mandal; Simon M. Vornholt; Jan Hofmann; Luke M. Tufaro; Kent O. Kirlikovali; Dawson A. Grimes; Seryeong Lee; Shengyi Su; Susanne Reischauer; Debabrata Sengupta; Kira Fahy; Kaikai Ma; Xiaoliang Wang; Fanrui Sha; Wei Gong; Yongwei Chen; Jenny G. Vitillo; John S. Anderson; Justin M. Notestein; Karena W. Chapman; Laura Gagliardi; Omar K. Farha
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A fluorescent-protein spin qubit
errNature
IF48.5
err2025-08-20
err0
errOAAI
errJacob S. Feder; Benjamin S. Soloway; Shreya Verma; Zhi Z. Geng; Shihao Wang; Bethel B. Kifle; Emmeline G. Riendeau; Yeghishe Tsaturyan; Leah R. Weiss; Mouzhe Xie; Jun Huang; Aaron Esser-Kahn; Laura Gagliardi; David D. Awschalom; Peter C. Maurer
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Computation of Auger Electron Spectra in Organic Molecules with Multiconfiguration Pair-Density Functional Theory
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-08-01
err1
PREAI
errFouda, Adam E. A.; Jangid, Bhavnesh; Pelimanni, Eetu; Southworth, Stephen H.; Ho, Phay J.; Gagliardi, Laura; Young, Linda
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Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods
errThe Journal of Physical Chemistry C
IF0
err2025-07-31
err0
PREAI
errMukunda Mandal; Matthew R. Hermes; Fabian Berger; Joachim Sauer; Laura Gagliardi
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Introducing metal–sulfur active sites in metal–organic frameworks via post-synthetic modification for hydrogenation catalysis
errNature Chemistry
IF20.2
err2025-07-24
err0
PREAI
errHaomiao Xie; Milad Ahmadi Khoshooei; Mukunda Mandal; Simon M. Vornholt; Jan Hofmann; Luke M. Tufaro; Kent O. Kirlikovali; Dawson A. Grimes; Seryeong Lee; Shengyi Su; Susanne Reischauer; Debabrata Sengupta; Kira Fahy; Kaikai Ma; Xiaoliang Wang; Fanrui Sha; Wei Gong; Yongwei Che; Jenny G. Vitillo; John S. Anderson; Justin M. Notestein; Karena W. Chapman; Laura Gagliardi; Omar K. Farha
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Enabling Multireference Calculations on Multimetallic Systems with Graphic Processing Units
errJournal of Chemical Theory and Computation
IF5.5
err2025-07-17
err0
PREAI
errValay Agarawal; Rishu Khurana; Cong Liu; Matthew R. Hermes; Christopher Knight; Laura Gagliardi
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Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles
errJournal of Chemical Theory and Computation
IF5.5
err2025-07-16
err0
PREAI
errShreya Verma; Ruhee D’Cunha; Abhishek Mitra; Matthew Hermes; Stephen K. Gray; Matthew Otten; Laura Gagliardi
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Cross-aldol condensation on missing linker sites of metal-organic framework UiO-66
errJOURNAL OF CATALYSIS
IF6.5
err2025-06-14
err0
PREAI
errZhao, Ruixue; Scott, Thais R.; Schmid, Julian; Loebbert, Laura; Bermejo-Deval, Ricardo; Liu, Yue; Gagliardi, Laura; Neurock, Matthew; Lercher, Johannes A.
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Density Matrix Embedding Pair-Density Functional Theory for Molecules
errJOURNAL OF PHYSICAL CHEMISTRY LETTERS
IF4.6
err2025-05-21
err0
PREAI
errVerma, Shreya; Hermes, Matthew R.; Gagliardi, Laura
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Research Directions

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Co-authors
Cooperation Journals
O
Omar M. Yaghi
H-index: 198 · Papers: 939
D
Donald G. Truhlar
H-index: 187 · Papers: 1.9K
O
Omar K. Farha
H-index: 169 · Papers: 1.2K
J
Joseph T. Hupp
H-index: 168 · Papers: 1.1K
J
Jeffrey R. Long
H-index: 148 · Papers: 1.1K
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