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Laura Gagliardi - Publications

Affiliations: 
University of Chicago, Chicago, IL 
Area:
Computational Chemistry; Physical Chemistry; Inorganic Chemistry; Materials Chemistry
Website:
https://chemistry.uchicago.edu/faculty/laura-gagliardi
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407 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Hennefarth MR, Truhlar DG, Gagliardi L. Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory. Journal of Chemical Theory and Computation. 20: 8741-8748. PMID 39383493 DOI: 10.1021/acs.jctc.4c01061  0.397
2024 Hertler PR, Sauza-de la Vega A, Darù A, Sarkar A, Lewis RA, Wu G, Gagliardi L, Hayton TW. A homoleptic Fe(iv) ketimide complex with a low-lying excited state. Chemical Science. PMID 39309088 DOI: 10.1039/d4sc04880f  0.617
2024 Hennefarth MR, Hermes MR, Truhlar DG, Gagliardi L. Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 38639604 DOI: 10.1021/acs.jctc.4c00095  0.385
2024 Calio PB, Hermes MR, Bao JJ, Galván IF, Lindh R, Truhlar DG, Gagliardi L. Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory. The Journal of Physical Chemistry. A. 128: 1698-1706. PMID 38407944 DOI: 10.1021/acs.jpca.3c07048  0.384
2023 King DS, Truhlar DG, Gagliardi L. Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 37905518 DOI: 10.1021/acs.jctc.3c00792  0.368
2023 Sarkar A, Gagliardi L. Multiconfiguration Pair-Density Functional Theory for Vertical Excitation Energies in Actinide Molecules. The Journal of Physical Chemistry. A. 127: 9389-9397. PMID 37889499 DOI: 10.1021/acs.jpca.3c05803  0.662
2023 Sarkar A, Hermes MR, Cramer CJ, Anderson JS, Gagliardi L. Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-Decker Dimeric Cr(II) Complex. Journal of the American Chemical Society. 145: 22394-22402. PMID 37788432 DOI: 10.1021/jacs.3c05277  0.674
2023 Verma S, Mitra A, Jin Y, Haldar S, Vorwerk C, Hermes MR, Galli G, Gagliardi L. Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding. The Journal of Physical Chemistry Letters. 7703-7710. PMID 37606586 DOI: 10.1021/acs.jpclett.3c01875  0.447
2023 Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, ... ... Gagliardi L, et al. The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry. Journal of Chemical Theory and Computation. PMID 37216210 DOI: 10.1021/acs.jctc.3c00182  0.792
2023 Hennefarth MR, Hermes MR, Truhlar DG, Gagliardi L. Linearized Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 37207365 DOI: 10.1021/acs.jctc.3c00207  0.386
2023 Lykhin AO, Baumgarten MKA, Truhlar DG, Gagliardi L. Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction. The Journal of Physical Chemistry. A. 127: 4194-4205. PMID 37130157 DOI: 10.1021/acs.jpca.3c01142  0.369
2023 Wang L, Sarkar A, Grocke GL, Laorenza DW, Cheng B, Ritchhart A, Filatov AS, Patel SN, Gagliardi L, Anderson JS. Broad Electronic Modulation of Two-Dimensional Metal-Organic Frameworks over Four Distinct Redox States. Journal of the American Chemical Society. PMID 37018716 DOI: 10.1021/jacs.3c00495  0.629
2023 Ray D, Oakley MS, Sarkar A, Bai X, Gagliardi L. Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes. Inorganic Chemistry. 62: 1649-1658. PMID 36652606 DOI: 10.1021/acs.inorgchem.2c04013  0.775
2022 Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Gagliardi L, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a  0.742
2022 Pandharkar R, Hermes MR, Cramer CJ, Gagliardi L. Localized Active Space-State Interaction: a Multireference Method for Chemical Insight. Journal of Chemical Theory and Computation. 18: 6557-6566. PMID 36257065 DOI: 10.1021/acs.jctc.2c00536  0.445
2022 Sauza-de la Vega A, Pandharkar R, Stroscio GD, Sarkar A, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits. Jacs Au. 2: 2029-2037. PMID 36186551 DOI: 10.1021/jacsau.2c00306  0.8
2022 King DS, Hermes MR, Truhlar DG, Gagliardi L. Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection. Journal of Chemical Theory and Computation. PMID 36112354 DOI: 10.1021/acs.jctc.2c00630  0.402
2022 Wang L, Papoular RJ, Horwitz N, Xie J, Sarkar A, Campisi D, Zhao N, Cheng B, Grocke GL, Ma T, Filatov AS, Gagliardi L, Anderson JS. Linker Redox Mediated Control of Morphology and Properties in Semiconducting Iron-Semiquinoid Coordination Polymers. Angewandte Chemie (International Ed. in English). PMID 36070987 DOI: 10.1002/anie.202207834  0.604
2022 Zhou C, Hermes MR, Wu D, Bao JJ, Pandharkar R, King DS, Zhang D, Scott TR, Lykhin AO, Gagliardi L, Truhlar DG. Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory. Chemical Science. 13: 7685-7706. PMID 35865899 DOI: 10.1039/d2sc01022d  0.423
2022 Wang X, Ma K, Goh T, Mian MR, Xie H, Mao H, Duan J, Kirlikovali KO, Stone AEBS, Ray D, Wasielewski MR, Gagliardi L, Farha OK. Photocatalytic Biocidal Coatings Featuring ZrTi-Based Metal-Organic Frameworks. Journal of the American Chemical Society. PMID 35786901 DOI: 10.1021/jacs.2c03060  0.684
2022 Hastings AM, Ray D, Hanna SL, Jeong W, Chen Z, Oliver AG, Gagliardi L, Farha OK, Hixon AE. Leveraging Nitrogen Linkages in the Formation of a Porous Thorium-Organic Nanotube Suitable for Iodine Capture. Inorganic Chemistry. PMID 35700478 DOI: 10.1021/acs.inorgchem.2c00427  0.812
2022 Stroscio GD, Zhou C, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings. The Journal of Physical Chemistry. A. PMID 35674705 DOI: 10.1021/acs.jpca.2c02347  0.396
2022 Sharma P, Jenkins AJ, Scalmani G, Frisch MJ, Truhlar DG, Gagliardi L, Li X. Exact-Two-Component Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 35384665 DOI: 10.1021/acs.jctc.2c00062  0.706
2022 Wu D, Zhou C, Bao JJ, Gagliardi L, Truhlar DG. Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. 18: 2199-2207. PMID 35319874 DOI: 10.1021/acs.jctc.1c01115  0.418
2022 Calio PB, Truhlar DG, Gagliardi L. Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 35030306 DOI: 10.1021/acs.jctc.1c01048  0.368
2021 Ferrier MG, Valdez CA, Singh SK, Hok S, Ray D, Gagliardi L, Despotopulos JD. Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study. Inorganic Chemistry. PMID 34965111 DOI: 10.1021/acs.inorgchem.1c01869  0.671
2021 Knapp JG, Ray D, Calio PB, Wasson MC, Scott TR, Gagliardi L, Farha OK. Electron transitions in a Ce(III)-catecholate metal-organic framework. Chemical Communications (Cambridge, England). PMID 34908041 DOI: 10.1039/d1cc06440a  0.723
2021 Mitra A, Pham HQ, Pandharkar R, Hermes MR, Gagliardi L. Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory. The Journal of Physical Chemistry Letters. 12: 11688-11694. PMID 34843250 DOI: 10.1021/acs.jpclett.1c03229  0.602
2021 Lykhin AO, Truhlar DG, Gagliardi L. Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. 17: 7586-7601. PMID 34793166 DOI: 10.1021/acs.jctc.1c00915  0.417
2021 Jeong W, Gaggioli CA, Gagliardi L. Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons. Journal of Chemical Theory and Computation. PMID 34787422 DOI: 10.1021/acs.jctc.1c00769  0.772
2021 Hanikel N, Pei X, Chheda S, Lyu H, Jeong W, Sauer J, Gagliardi L, Yaghi OM. Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting. Science (New York, N.Y.). 374: 454-459. PMID 34672755 DOI: 10.1126/science.abj0890  0.749
2021 Ciborowski SM, Mitra A, Harris RM, Liu G, Sharma P, Khetrapal N, Blankenhorn M, Gagliardi L, Bowen KH. Metal-Metal Bonding in Actinide Dimers: U and U. Journal of the American Chemical Society. PMID 34609860 DOI: 10.1021/jacs.1c06417  0.586
2021 Galley SS, Pattenaude SA, Ray D, Gaggioli CA, Whitefoot MA, Qiao Y, Higgins RF, Nelson WL, Baumbach R, Sperling JM, Zeller M, Collins TS, Schelter EJ, Gagliardi L, Albrecht-Schönzart TE, et al. Using Redox-Active Ligands to Generate Actinide Ligand Radical Species. Inorganic Chemistry. PMID 34569783 DOI: 10.1021/acs.inorgchem.1c01766  0.702
2021 King DS, Truhlar DG, Gagliardi L. Machine-Learned Energy Functionals for Multiconfigurational Wave Functions. The Journal of Physical Chemistry Letters. 7761-7767. PMID 34374555 DOI: 10.1021/acs.jpclett.1c02042  0.338
2021 Zhou C, Wu D, Gagliardi L, Truhlar DG. Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 34338523 DOI: 10.1021/acs.jctc.1c00208  0.439
2021 Chen K, Ray D, Ziebel ME, Gaggioli CA, Gagliardi L, Marinescu SC. Cu[Ni(2,3-pyrazinedithiolate)] Metal-Organic Framework for Electrocatalytic Hydrogen Evolution. Acs Applied Materials & Interfaces. PMID 34275268 DOI: 10.1021/acsami.1c08998  0.72
2021 Oakley MS, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings. Molecules (Basel, Switzerland). 26. PMID 34068045 DOI: 10.3390/molecules26102881  0.673
2021 Yang B, Wu XP, Gagliardi L, Truhlar DG. Importance of Lattice Constants in QM/MM Calculations on Metal-Organic Frameworks. The Journal of Physical Chemistry. B. PMID 34037399 DOI: 10.1021/acs.jpcb.1c02328  0.718
2021 Pandharkar R, Hermes MR, Cramer CJ, Truhlar DG, Gagliardi L. Localized Active Space Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 33900078 DOI: 10.1021/acs.jctc.1c00067  0.552
2021 Sharma P, Bao JJ, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory. Annual Review of Physical Chemistry. 72: 541-564. PMID 33878898 DOI: 10.1146/annurev-physchem-090419-043839  0.624
2021 Lykhin AO, Truhlar DG, Gagliardi L. Role of Triplet States in the Photodynamics of Aniline. Journal of the American Chemical Society. 143: 5878-5889. PMID 33843225 DOI: 10.1021/jacs.1c00989  0.37
2021 Zhang D, Hermes MR, Gagliardi L, Truhlar DG. Multiconfiguration Density-Coherence Functional Theory. Journal of Chemical Theory and Computation. PMID 33818081 DOI: 10.1021/acs.jctc.0c01346  0.39
2021 Scott TR, Oakley MS, Hermes MR, Sand AM, Lindh R, Truhlar DG, Gagliardi L. Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states. The Journal of Chemical Physics. 154: 074108. PMID 33607874 DOI: 10.1063/5.0039258  0.649
2020 Vos E, Scott TR, González-Vázquez J, Corral I, Truhlar DG, Gagliardi L. Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods. The Journal of Physical Chemistry. A. PMID 33284609 DOI: 10.1021/acs.jpca.0c06814  0.38
2020 Hackler RA, Pandharkar R, Ferrandon MS, Kim IS, Vermeulen NA, Gallington LC, Chapman KW, Farha OK, Cramer CJ, Sauer J, Gagliardi L, Martinson ABF, Delferro M. Isomerization and Selective Hydrogenation of Propyne: Screening of Metal-Organic Frameworks Modified by Atomic Layer Deposition. Journal of the American Chemical Society. PMID 33201702 DOI: 10.1021/jacs.0c08641  0.454
2020 Pandharkar R, Hermes MR, Truhlar DG, Gagliardi L. A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory. The Journal of Physical Chemistry Letters. 10158-10163. PMID 33196208 DOI: 10.1021/acs.jpclett.0c02956  0.386
2020 Prat JR, Gaggioli CA, Cammarota RC, Bill E, Gagliardi L, Lu CC. Bioinspired Nickel Complexes Supported by an Iron Metalloligand. Inorganic Chemistry. PMID 32954721 DOI: 10.1021/Acs.Inorgchem.0C02041  0.343
2020 Bao JJ, Zhou C, Varga Z, Kanchanakungwankul S, Gagliardi L, Truhlar DG. Multi-state pair-density functional theory. Faraday Discussions. PMID 32940325 DOI: 10.1039/D0Fd00037J  0.457
2020 Sharma P, Truhlar DG, Gagliardi L. Magnetic Coupling in a Tris-hydroxo-bridged Chromium Dimer Occurs Through Ligand Mediated Superexchange in Conjunction with Through- Space Coupling. Journal of the American Chemical Society. PMID 32875795 DOI: 10.1021/Jacs.0C06399  0.668
2020 Bullock RM, Chen JG, Gagliardi L, Chirik PJ, Farha OK, Hendon CH, Jones CW, Keith JA, Klosin J, Minteer SD, Morris RH, Radosevich AT, Rauchfuss TB, Strotman NA, Vojvodic A, et al. Using nature's blueprint to expand catalysis with Earth-abundant metals. Science (New York, N.Y.). 369. PMID 32792370 DOI: 10.1126/Science.Abc3183  0.345
2020 Scott TR, Hermes MR, Sand AM, Oakley MS, Truhlar DG, Gagliardi L. Analytic gradients for state-averaged multiconfiguration pair-density functional theory. The Journal of Chemical Physics. 153: 014106. PMID 32640800 DOI: 10.1063/5.0007040  0.694
2020 Oktawiec J, Jiang HZH, Vitillo JG, Reed DA, Darago LE, Trump BA, Bernales V, Li H, Colwell KA, Furukawa H, Brown CM, Gagliardi L, Long JR. Negative cooperativity upon hydrogen bond-stabilized O adsorption in a redox-active metal-organic framework. Nature Communications. 11: 3087. PMID 32555184 DOI: 10.1038/S41467-020-16897-Z  0.745
2020 Hermes MR, Pandharkar R, Gagliardi L. The Variational Localized Active Space Self-Consistent Field Method. Journal of Chemical Theory and Computation. PMID 32491849 DOI: 10.1021/Acs.Jctc.0C00222  0.34
2020 Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Gagliardi L, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997  0.743
2020 Singh SK, Cramer CJ, Gagliardi L. Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)], An = U, Np, and Pu. Inorganic Chemistry. PMID 32368906 DOI: 10.1021/Acs.Inorgchem.0C00105  0.501
2020 Hastings A, Ray D, Jeong W, Gagliardi L, Farha OK, Hixon AE. Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66. Journal of the American Chemical Society. PMID 32337982 DOI: 10.1021/Jacs.0C01895  0.805
2020 Galley SS, Gaggioli C, Celis-Barros C, Zeller M, Gagliardi L, Albrecht-Schmitt T, Bart SC. Evidence of Alpha Radiolysis in the Formation a Californium Nitrate Species. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32315469 DOI: 10.1002/Chem.202001904  0.313
2020 Yang D, Gaggioli CA, Ray D, Babucci M, Gagliardi L, Gates BC. Tuning Catalytic Sites on Zr6O8 Metal Organic Framework Nodes via Ligand and Defect Chemistry probed with t-Butyl Alcohol Dehydration to Isobutylene. Journal of the American Chemical Society. PMID 32249577 DOI: 10.1021/Jacs.0C03175  0.722
2020 Li SJ, Gagliardi L, Truhlar DG. Extended separated-pair approximation for transition metal potential energy curves. The Journal of Chemical Physics. 152: 124118. PMID 32241117 DOI: 10.1063/5.0003048  0.488
2020 Stauber JM, Bloch ED, Vogiatzis KD, Zheng SL, Hadt RG, Hayes D, Chen LX, Gagliardi L, Nocera DG, Cummins CC. Retraction of "Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit". Journal of the American Chemical Society. PMID 32208617 DOI: 10.1021/Jacs.0C01749  0.549
2020 Ray D, Xie J, White J, Sigmon GE, Gagliardi L, Hixon AE. Experimental and quantum mechanical characterization of an oxygen-bridged plutonium(IV) dimer. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32176819 DOI: 10.1002/Chem.202000638  0.736
2020 Jeong W, Stoneburner SJ, King D, Li R, Walker A, Lindh R, Gagliardi L. Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation. Journal of Chemical Theory and Computation. PMID 32119542 DOI: 10.1021/Acs.Jctc.9B01297  0.788
2020 Pagano JK, Xie J, Erickson KA, Cope SK, Scott BL, Wu R, Waterman R, Morris DE, Yang P, Gagliardi L, Kiplinger JL. Actinide 2-metallabiphenylenes that satisfy Hückel's rule. Nature. 578: 563-567. PMID 32103196 DOI: 10.1038/S41586-020-2004-7  0.438
2020 Barona M, Gaggioli CA, Gagliardi L, Snurr RQ. DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol. The Journal of Physical Chemistry. A. PMID 32017850 DOI: 10.1021/Acs.Jpca.9B11835  0.324
2020 Stoneburner SJ, Truhlar DG, Gagliardi L. Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange. The Journal of Physical Chemistry. A. PMID 31962045 DOI: 10.1021/Acs.Jpca.9B10772  0.451
2020 Arteaga A, Ray D, Glass E, Martin NP, Zakharov LN, Gagliardi L, Nyman M. The Role of the Organic Solvent Polarity in Isolating Uranyl Peroxide Capsule Fragments. Inorganic Chemistry. PMID 31961146 DOI: 10.1021/Acs.Inorgchem.9B02660  0.701
2020 Ziebel ME, Gaggioli CA, Turkiewicz AB, Ryu W, Gagliardi L, Long JR. Effects of Covalency on Anionic Redox Chemistry in Semiquinoid-Based Metal-Organic Frameworks. Journal of the American Chemical Society. PMID 31940192 DOI: 10.1021/Jacs.9B13050  0.368
2020 Newcomb K, Bernales V, Tiwari SP, Gagliardi L, Maginn EJ. The role of cations in uranyl nanocluster association: a molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. PMID 31903472 DOI: 10.1039/C9Cp05138D  0.728
2020 Mandal M, Cramer CJ, Truhlar DG, Sauer J, Gagliardi L. Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks Acs Catalysis. 10: 10051-10059. DOI: 10.1021/Acscatal.0C02300  0.555
2020 Wang X, Zhang X, Pandharkar R, Lyu J, Ray D, Yang Y, Kato S, Liu J, Wasson MC, Islamoglu T, Li Z, Hupp JT, Cramer CJ, Gagliardi L, Farha OK. Insights into the Structure–Activity Relationships in Metal–Organic Framework-Supported Nickel Catalysts for Ethylene Hydrogenation Acs Catalysis. 10: 8995-9005. DOI: 10.1021/Acscatal.0C01844  0.729
2020 Pratik SM, Gagliardi L, Cramer CJ. Engineering Electrical Conductivity in Stable Zirconium-BasedPCN-222 MOFs with Permanent Mesoporosity Chemistry of Materials. 32: 6137-6149. DOI: 10.1021/Acs.Chemmater.0C01847  0.425
2020 Ray D, Voigt B, Manno M, Leighton C, Aydil ES, Gagliardi L. Sulfur Vacancy Clustering and Its Impact on Electronic Properties in Pyrite FeS2 Chemistry of Materials. 32: 4820-4831. DOI: 10.1021/Acs.Chemmater.0C01669  0.692
2020 Mian MR, Redfern LR, Pratik SM, Ray D, Liu J, Idrees KB, Islamoglu T, Gagliardi L, Farha OK. Precise Control of Cu Nanoparticle Size and Catalytic Activity through Pore Templating in Zr Metal–Organic Frameworks Chemistry of Materials. 32: 3078-3086. DOI: 10.1021/Acs.Chemmater.0C00059  0.682
2020 Yang D, Gaggioli CA, Conley E, Babucci M, Gagliardi L, Gates BC. Synthesis and characterization of tetrairidium clusters in the metal organic framework UiO-67: Catalyst for ethylene hydrogenation Journal of Catalysis. 382: 165-172. DOI: 10.1016/J.Jcat.2019.11.031  0.36
2020 Presti D, Kadlec J, Truhlar DG, Gagliardi L. Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies Theoretical Chemistry Accounts. 139. DOI: 10.1007/S00214-019-2539-6  0.465
2019 Vlaisavljevich B, Schnell SK, Dzubak AL, Lee K, Planas N, Neaton JB, Gagliardi L, Smit B. Correction: CO induced phase transitions in diamine-appended metal-organic frameworks. Chemical Science. 10: 8265-8272. PMID 32133123 DOI: 10.1039/C9Sc90137J  0.686
2019 Pham HQ, Hermes MR, Gagliardi L. Periodic Electronic Structure Calculations With Density Matrix Embedding Theory. Journal of Chemical Theory and Computation. PMID 31815455 DOI: 10.1021/Acs.Jctc.9B00939  0.646
2019 Simons MC, Vitillo JG, Babucci M, Hoffman AS, Boubnov A, Beauvais ML, Chen Z, Cramer CJ, Chapman KW, Bare SR, Gates BC, Lu CC, Gagliardi L, Bhan A. Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework. Journal of the American Chemical Society. PMID 31670511 DOI: 10.1021/Jacs.9B08686  0.512
2019 Sand AM, Kidder KM, Truhlar DG, Gagliardi L. Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals. The Journal of Physical Chemistry. A. PMID 31609619 DOI: 10.1021/Acs.Jpca.9B08134  0.495
2019 Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, ... ... Gagliardi L, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/Acs.Jctc.9B00532  0.796
2019 Hickam S, Ray D, Szymanowski JES, Li RY, Dembowski M, Smith P, Gagliardi L, Burns PC. Neptunyl Peroxide Chemistry: Synthesis and Spectroscopic Characterization of a Neptunyl Triperoxide Compound, Ca[NpO(O)]·9HO. Inorganic Chemistry. PMID 31448599 DOI: 10.1021/Acs.Inorgchem.9B01712  0.697
2019 Carlson RK, Truhlar DG, Gagliardi L. On-Top Ratio for Atoms and Molecules. The Journal of Physical Chemistry. A. PMID 31436419 DOI: 10.1021/Acs.Jpca.9B04259  0.429
2019 Gaggioli CA, Sauer J, Gagliardi L. Hydrogen Atom or Proton Coupled Electron Transfer? C-H Bond Activation by Transition Metal Oxides. Journal of the American Chemical Society. PMID 31432676 DOI: 10.1021/Jacs.9B04006  0.35
2019 Pandharkar R, Hermes MR, Cramer CJ, Gagliardi L. Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method. The Journal of Physical Chemistry Letters. PMID 31429583 DOI: 10.1021/Acs.Jpclett.9B02077  0.53
2019 Sharma P, Pahls DR, Ramirez BL, Lu CC, Gagliardi L. Multiple Bonds in Uranium-Transition Metal Complexes. Inorganic Chemistry. PMID 31329432 DOI: 10.1021/Acs.Inorgchem.9B01264  0.644
2019 Gilson SE, Li P, Szymanowski JES, White J, Ray D, Gagliardi L, Farha OK, Burns PC. In Situ Formation of Unprecedented Neptunium-Oxide Wheel Clusters Stabilized in a Metal-Organic Framework. Journal of the American Chemical Society. PMID 31327227 DOI: 10.1021/Jacs.9B06187  0.723
2019 Dong SS, Gagliardi L, Truhlar DG. Nature of the 11Bu and 21Ag excited states of butadiene and the Goldilocks principle of basis set diffuseness. Journal of Chemical Theory and Computation. PMID 31306007 DOI: 10.1021/Acs.Jctc.9B00549  0.742
2019 Zhou C, Gagliardi L, Truhlar DG. State-interaction pair density functional theory for locally avoided crossings of potential energy surfaces in methylamine. Physical Chemistry Chemical Physics : Pccp. PMID 31204766 DOI: 10.1039/C9Cp02240F  0.475
2019 Pham HQ, Holmes RJ, Aydil ES, Gagliardi L. Lead-free double perovskites CsInCuCl and (CHNH)InCuCl: electronic, optical, and electrical properties. Nanoscale. PMID 31149693 DOI: 10.1039/C9Nr01645G  0.622
2019 Wu XP, Gagliardi L, Truhlar D. The Multilink F* Method for QM/MM Calculations of Complex Systems. Journal of Chemical Theory and Computation. PMID 31145606 DOI: 10.1021/Acs.Jctc.9B00274  0.718
2019 Ramirez BL, Sharma P, Eisenhart RJ, Gagliardi L, Lu CC. Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment. Chemical Science. 10: 3375-3384. PMID 30996926 DOI: 10.1039/C8Sc04712J  0.615
2019 Moore JT, Chatterjee S, Tarrago M, Clouston LJ, Sproules S, Bill E, Bernales V, Gagliardi L, Ye S, Lancaster KM, Lu CC. Enhanced Fe-Centered Redox Flexibility in Fe-Ti Heterobimetallic Complexes. Inorganic Chemistry. PMID 30957996 DOI: 10.1021/Acs.Inorgchem.9B00442  0.742
2019 Ghosh S, Asher JC, Gagliardi L, Cramer CJ, Govind N. A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics. The Journal of Chemical Physics. 150: 104103. PMID 30876354 DOI: 10.1063/1.5061746  0.61
2019 Sharma P, Bernales V, Knecht S, Truhlar DG, Gagliardi L. Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet-triplet gaps in polyacenes and polyacetylenes. Chemical Science. 10: 1716-1723. PMID 30842836 DOI: 10.1039/C8Sc03569E  0.801
2019 Scott T, Nieman R, Luxon A, Zhang B, Lischka H, Gagliardi L, Parish CA. A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine. The Journal of Physical Chemistry. A. PMID 30779575 DOI: 10.1021/Acs.Jpca.8B12440  0.359
2019 Dong SS, Huang KB, Gagliardi L, Truhlar DG. State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound. The Journal of Physical Chemistry. A. PMID 30779572 DOI: 10.1021/Acs.Jpca.9B01301  0.759
2019 Zhou C, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces. The Journal of Physical Chemistry. A. PMID 30763100 DOI: 10.1021/Acs.Jpca.8B12479  0.441
2019 Marín MDC, De Vico L, Dong SS, Gagliardi L, Truhlar DG, Olivucci M. Assessment of MC-PDFT excitation energies for a set of QM/MM models of rhodopsins. Journal of Chemical Theory and Computation. PMID 30721054 DOI: 10.1021/Acs.Jctc.8B01069  0.754
2019 Bao JJ, Gagliardi L, Truhlar DG. Weak Interactions in Alkaline Earth Metal Dimers by Pair-Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 30715896 DOI: 10.1021/Acs.Jpclett.8B03846  0.515
2019 Galley SS, Pattenaude SA, Gaggioli CA, Qiao Y, Sperling JM, Zeller M, Pakhira S, Mendoza-Cortes JL, Schelter EJ, Albrecht-Schmitt TE, Gagliardi L, Bart SC. Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides. Journal of the American Chemical Society. PMID 30714372 DOI: 10.1021/Jacs.8B10251  0.347
2019 Wu XP, Gagliardi L, Truhlar DG. Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts. The Journal of Chemical Physics. 150: 041701. PMID 30709313 DOI: 10.1063/1.5043538  0.721
2019 Hermes MR, Gagliardi L. Multiconfigurational self-consistent field theory with density matrix embedding: the localized active space self-consistent field method. Journal of Chemical Theory and Computation. PMID 30620876 DOI: 10.1021/Acs.Jctc.8B01009  0.333
2019 Yang B, Sharkas K, Gagliardi L, Truhlar DG. The effects of active site and support on hydrogen elimination over transition-metal-functionalized yttria-decorated metal–organic frameworks Catalysis Science & Technology. 9: 7003-7015. DOI: 10.1039/C9Cy01069F  0.51
2019 Gaggioli CA, Stoneburner SJ, Cramer CJ, Gagliardi L. Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis Acs Catalysis. 9: 8481-8502. DOI: 10.1021/Acscatal.9B01775  0.524
2019 Vitillo JG, Bhan A, Cramer CJ, Lu CC, Gagliardi L. Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal–Organic Frameworks for the Oxidation of Methane to Methanol and Ethane to Ethanol Acs Catalysis. 9: 2870-2879. DOI: 10.1021/Acscatal.8B04813  0.519
2019 Pratik SM, Gagliardi L, Cramer CJ. Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60 The Journal of Physical Chemistry C. 124: 1878-1887. DOI: 10.1021/Acs.Jpcc.9B10834  0.496
2019 Demir H, Stoneburner SJ, Jeong W, Ray D, Zhang X, Farha OK, Cramer CJ, Siepmann JI, Gagliardi L. Metal-Organic Frameworks with Metal Catecholates for O2/N2 Separation Journal of Physical Chemistry C. 123: 12935-12946. DOI: 10.1021/Acs.Jpcc.9B02848  0.754
2019 Presti D, Stoneburner SJ, Truhlar DG, Gagliardi L. Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems The Journal of Physical Chemistry C. 123: 11899-11907. DOI: 10.1021/Acs.Jpcc.9B00222  0.483
2019 Wei R, Gaggioli CA, Li G, Islamoglu T, Zhang Z, Yu P, Farha OK, Cramer CJ, Gagliardi L, Yang D, Gates BC. Tuning the Properties of Zr6O8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers Chemistry of Materials. 31: 1655-1663. DOI: 10.1021/Acs.Chemmater.8B05037  0.501
2019 Yang B, Wu X, Gagliardi L, Truhlar DG. Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2498-Y  0.726
2018 Sharma P, Bernales V, Truhlar DG, Gagliardi L. Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 30540476 DOI: 10.1021/Acs.Jpclett.8B03277  0.807
2018 Desai SP, Ye J, Zheng J, Ferrandon MS, Webber TE, Platero-Prats AE, Duan J, Garcia-Holley P, Camaioni DM, Chapman KW, Delferro M, Farha OK, Fulton JL, Gagliardi L, Lercher JA, et al. Well-Defined Rh-Ga Catalytic Sites in a Metal-Organic Framework: Promoter-Controlled Selectivity in Alkyne Semi-Hydrogenation to E-Alkenes. Journal of the American Chemical Society. PMID 30352506 DOI: 10.1021/Jacs.8B08550  0.684
2018 Islamoglu T, Ray D, Li P, Majewski MB, Akpinar I, Zhang X, Cramer CJ, Gagliardi L, Farha OK. From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks. Inorganic Chemistry. PMID 30299939 DOI: 10.1021/Acs.Inorgchem.8B01748  0.766
2018 Liu J, Ye J, Li Z, Otake KI, Liao Y, Peters AW, Noh H, Truhlar DG, Gagliardi L, Cramer CJ, Farha OK, Hupp JT. Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization. Journal of the American Chemical Society. PMID 30141922 DOI: 10.1021/Jacs.8B06006  0.768
2018 Ghosh S, Verma P, Cramer CJ, Gagliardi L, Truhlar DG. Combining Wave Function Methods with Density Functional Theory for Excited States. Chemical Reviews. PMID 30044618 DOI: 10.1021/Acs.Chemrev.8B00193  0.685
2018 Sand AM, Hoyer CE, Truhlar DG, Gagliardi L. State-interaction pair-density functional theory. The Journal of Chemical Physics. 149: 024106. PMID 30007390 DOI: 10.1063/1.5036727  0.485
2018 Gaggioli CA, Gagliardi L. Theoretical Investigation of Plutonium-Based Single-Molecule Magnets. Inorganic Chemistry. PMID 29968473 DOI: 10.1021/Acs.Inorgchem.8B00170  0.336
2018 Oakley MS, Bao JJ, Klobukowski M, Truhlar DG, Gagliardi L. Multireference Methods for Calculating the Dissociation Enthalpy of Tetrahedral P to Two P. The Journal of Physical Chemistry. A. PMID 29870248 DOI: 10.1021/Acs.Jpca.7B12366  0.756
2018 Wu XP, Gagliardi L, Truhlar DG. Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms. Molecules (Basel, Switzerland). 23. PMID 29848948 DOI: 10.3390/Molecules23061309  0.697
2018 Wooles AJ, Mills DP, Tuna F, McInnes EJL, Law GTW, Fuller AJ, Kremer F, Ridgway M, Lewis W, Gagliardi L, Vlaisavljevich B, Liddle ST. Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings. Nature Communications. 9: 2097. PMID 29844376 DOI: 10.1038/S41467-018-04560-7  0.676
2018 Wu XP, Gagliardi L, Truhlar DG. Cerium Metal-Organic Framework for Photocatalysis. Journal of the American Chemical Society. PMID 29807431 DOI: 10.1021/Jacs.8B03613  0.736
2018 Vollmer M, Xie J, Cammarota R, Young V, Bill E, Gagliardi L, Lu CC. Formal nickelate(-I) complexes supported by group 13 ions: where are the valence electrons? Angewandte Chemie (International Ed. in English). PMID 29719097 DOI: 10.1002/Anie.201803356  0.455
2018 Sharma P, Truhlar DG, Gagliardi L. Publisher's Note: "Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO" [J. Chem. Phys. 148, 124305 (2018)]. The Journal of Chemical Physics. 148: 169901. PMID 29716207 DOI: 10.1063/1.5036528  0.655
2018 Xie J, Neal HA, Szymanowski J, Burns PC, Alam TM, Nyman M, Gagliardi L. Resolving Confined Li Dynamics of Uranyl Peroxide Capsule U. Inorganic Chemistry. PMID 29667814 DOI: 10.1021/Acs.Inorgchem.8B00474  0.417
2018 Bao JL, Gagliardi L, Truhlar DG. Self-Interaction Error in Density Functional Theory: An Appraisal. The Journal of Physical Chemistry Letters. PMID 29624392 DOI: 10.1021/Acs.Jpclett.8B00242  0.438
2018 Sharma P, Truhlar DG, Gagliardi L. Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO. The Journal of Chemical Physics. 148: 124305. PMID 29604854 DOI: 10.1063/1.5021185  0.685
2018 Bao JJ, Dong SS, Gagliardi L, Truhlar DG. Automatic selection of an active space for calculating electronic excitation spectra by MS-CASPT2 or MC-PDFT. Journal of Chemical Theory and Computation. PMID 29486125 DOI: 10.1021/Acs.Jctc.8B00032  0.741
2018 Dong SS, Gagliardi L, Truhlar DG. Excitation spectra of retinal by multiconfiguration pair-density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 29484326 DOI: 10.1039/C7Cp07275A  0.745
2018 Pham HQ, Bernales V, Gagliardi L. Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems? Journal of Chemical Theory and Computation. PMID 29481744 DOI: 10.1021/Acs.Jctc.7B01248  0.792
2018 Yang D, Ortuño MA, Bernales V, Cramer CJ, Gagliardi L, Gates BC. Structure and dynamics of Zr6O8 metal-organic framework node surfaces probed with ethanol dehydration as a catalytic test reaction. Journal of the American Chemical Society. PMID 29458253 DOI: 10.1021/Jacs.7B13330  0.763
2018 Stoneburner SJ, Truhlar DG, Gagliardi L. MC-PDFT can calculate singlet-triplet splittings of organic diradicals. The Journal of Chemical Physics. 148: 064108. PMID 29448785 DOI: 10.1063/1.5017132  0.489
2018 Bernales V, Ortuño MA, Truhlar DG, Cramer CJ, Gagliardi L. Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis. Acs Central Science. 4: 5-19. PMID 29392172 DOI: 10.1021/Acscentsci.7B00500  0.786
2018 Yang B, Gagliardi L, Truhlar DG. Transition states of spin-forbidden reactions. Physical Chemistry Chemical Physics : Pccp. PMID 29355254 DOI: 10.1039/C7Cp07227A  0.456
2018 Sharma P, Truhlar DG, Gagliardi L. Active Space Dependence in Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 29301088 DOI: 10.1021/Acs.Jctc.7B01052  0.655
2018 Ye J, Cammarota RC, Xie J, Vollmer MV, Truhlar DG, Cramer CJ, Lu CC, Gagliardi L. Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation Acs Catalysis. 8: 4955-4968. DOI: 10.1021/Acscatal.8B00803  0.765
2018 Simons MC, Ortuño MA, Bernales V, Gaggioli CA, Cramer CJ, Bhan A, Gagliardi L. C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level Acs Catalysis. 8: 2864-2869. DOI: 10.1021/Acscatal.8B00012  0.776
2018 Stoneburner SJ, Gagliardi L. Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening Journal of Physical Chemistry C. 122: 22345-22351. DOI: 10.1021/Acs.Jpcc.8B03599  0.387
2018 Presti D, Truhlar DG, Gagliardi L. Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT The Journal of Physical Chemistry C. 122: 12061-12070. DOI: 10.1021/Acs.Jpcc.8B01844  0.472
2018 Ray D, Clark C, Pham HQ, Borycz J, Holmes RJ, Aydil ES, Gagliardi L. Computational Study of Structural and Electronic Properties of Lead-Free CsMI3 Perovskites (M = Ge, Sn, Pb, Mg, Ca, Sr, and Ba) The Journal of Physical Chemistry C. 122: 7838-7848. DOI: 10.1021/Acs.Jpcc.8B00226  0.794
2018 Ye J, Gagliardi L, Cramer CJ, Truhlar DG. Computational screening of MOF-supported transition metal catalysts for activity and selectivity in ethylene dimerization Journal of Catalysis. 360: 160-167. DOI: 10.1016/J.Jcat.2017.12.007  0.778
2018 Pellizzeri S, Barona M, Bernales V, Miró P, Liao P, Gagliardi L, Snurr RQ, Getman RB. Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene Catalysis Today. 312: 149-157. DOI: 10.1016/J.Cattod.2018.02.024  0.753
2017 Wu XP, Gagliardi L, Truhlar DG. Combined quantum mechanical and molecular mechanical method for metal-organic frameworks: proton topologies of NU-1000. Physical Chemistry Chemical Physics : Pccp. PMID 29271426 DOI: 10.1039/C7Cp06751H  0.731
2017 Momeni MR, Pahls DR, Yang D, Wang TC, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Correction to "Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes". Journal of the American Chemical Society. PMID 29215280 DOI: 10.1021/Jacs.7B02871  0.511
2017 Sand AM, Hoyer CE, Sharkas K, Kidder KM, Lindh R, Truhlar DG, Gagliardi L. Analytic Gradients for Complete Active Space Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 29211966 DOI: 10.1021/Acs.Jctc.7B00967  0.485
2017 Vogiatzis KD, Ma D, Olsen J, Gagliardi L, de Jong WA. Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations. The Journal of Chemical Physics. 147: 184111. PMID 29141437 DOI: 10.1063/1.4989858  0.587
2017 Sharkas K, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe. The Journal of Physical Chemistry. A. PMID 29136466 DOI: 10.1021/Acs.Jpca.7B09779  0.484
2017 Bao JJ, Gagliardi L, Truhlar DG. Multiconfiguration pair-density functional theory for doublet excitation energies and excited state geometries: the excited states of CN. Physical Chemistry Chemical Physics : Pccp. PMID 29098207 DOI: 10.1039/C7Cp05156E  0.464
2017 Stoneburner SJ, Shen J, Ajala AO, Piecuch P, Truhlar DG, Gagliardi L. Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data. The Journal of Chemical Physics. 147: 164120. PMID 29096487 DOI: 10.1063/1.4998256  0.467
2017 Bao JL, Wang Y, He X, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory is Free from Delocalization Error. The Journal of Physical Chemistry Letters. PMID 29090926 DOI: 10.1021/Acs.Jpclett.7B02705  0.435
2017 Vogiatzis KD, Li G, Hensen EJM, Gagliardi L, Pidko EA. Electronic Structure of the [Cu3(μ-O)3](2+) Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 121: 22295-22302. PMID 29051794 DOI: 10.1021/Acs.Jpcc.7B08714  0.601
2017 Cammarota RC, Vollmer MV, Xie J, Ye J, Linehan JC, Burgess SA, Appel AM, Gagliardi L, Lu CC. A bimetallic nickel-gallium complex catalyzes CO2 hydrogenation via the intermediacy of an anionic d(10) nickel hydride. Journal of the American Chemical Society. PMID 28898066 DOI: 10.1021/Jacs.7B07911  0.736
2017 Anderson NH, Xie J, Ray D, Zeller M, Gagliardi L, Bart SC. Elucidating bonding preferences in tetrakis(imido)uranate(VI) dianions. Nature Chemistry. 9: 850-855. PMID 28837176 DOI: 10.1038/Nchem.2767  0.731
2017 Ghosh S, Andersen A, Gagliardi L, Cramer CJ, Govind N. Modeling Optical Spectra of Large Organic Systems using Real-Time Propagation of Semiempirical Effective Hamiltonians. Journal of Chemical Theory and Computation. PMID 28813603 DOI: 10.1021/Acs.Jctc.7B00618  0.61
2017 Ongari D, Tiana D, Stoneburner SJ, Gagliardi L, Smit B. Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 121: 15135-15144. PMID 28751926 DOI: 10.1021/Acs.Jpcc.7B02302  0.522
2017 Vitillo JG, Smit B, Gagliardi L. Introduction: Carbon Capture and Separation. Chemical Reviews. 117: 9521-9523. PMID 28743185 DOI: 10.1021/Acs.Chemrev.7B00403  0.41
2017 Pahls DR, Ortuño MA, Winegar PH, Cramer CJ, Gagliardi L. Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation. Inorganic Chemistry. PMID 28742330 DOI: 10.1021/Acs.Inorgchem.7B01334  0.533
2017 Platero-Prats AE, League AB, Bernales V, Ye J, Gallington LC, Vjunov A, Schweitzer NM, Li Z, Zheng J, Mehdi BL, Stevens AJ, Dohnalkova A, Balasubramanian M, Farha OK, Hupp JT, ... ... Gagliardi L, et al. Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-hydroxo Clusters to Form Hetero-Bimetallic Nanowires. Journal of the American Chemical Society. PMID 28696712 DOI: 10.1021/Jacs.7B04997  0.81
2017 Carlson RK, Truhlar DG, Gagliardi L. On-Top Pair Density as a Measure of Left-Right Correlation in Bond Breaking. The Journal of Physical Chemistry. A. PMID 28653838 DOI: 10.1021/Acs.Jpca.7B04259  0.448
2017 Ikuno T, Zheng J, Vjunov A, Sanchez-Sanchez M, Ortuño MA, Pahls D, Fulton JL, Camaioni DM, Li Z, Ray D, Mehdi BL, Browning ND, Farha OK, Hupp JT, Cramer CJ, ... Gagliardi L, et al. Methane oxidation to methanol catalyzed by Cu-oxo clusters stabilized in NU-1000 metal-organic framework. Journal of the American Chemical Society. PMID 28613861 DOI: 10.1021/Jacs.7B02936  0.735
2017 Yang D, Momeni MR, Demir H, Pahls DR, Rimoldi M, Wang TC, Farha OK, Hupp JT, Cramer CJ, Gates BC, Gagliardi L. Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: node modification by atomic layer deposition of aluminium. Faraday Discussions. PMID 28613317 DOI: 10.1039/C7Fd00031F  0.526
2017 Ghosh S, Cramer CJ, Truhlar DG, Gagliardi L. Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems. Chemical Science. 8: 2741-2750. PMID 28553509 DOI: 10.1039/C6Sc05036K  0.694
2017 Bernales V, Yang D, Yu J, Gümüşlü G, Cramer CJ, Gates BC, Gagliardi L. Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization. Acs Applied Materials & Interfaces. PMID 28537379 DOI: 10.1021/Acsami.7B03858  0.794
2017 Wilbraham L, Verma P, Truhlar DG, Gagliardi L, Ciofini I. Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost. The Journal of Physical Chemistry Letters. 2026-2030. PMID 28436662 DOI: 10.1021/Acs.Jpclett.7B00570  0.472
2017 Li Z, Peters AW, Bernales V, Ortuño MA, Schweitzer NM, DeStefano MR, Gallington LC, Platero-Prats AE, Chapman KW, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature. Acs Central Science. 3: 31-38. PMID 28149950 DOI: 10.1021/Acscentsci.6B00290  0.772
2017 Spivak M, Vogiatzis KD, Cramer CJ, de Graaf C, Gagliardi L. Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium. The Journal of Physical Chemistry. A. PMID 28128563 DOI: 10.1021/Acs.Jpca.6B10933  0.661
2017 Sand AM, Truhlar DG, Gagliardi L. Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene. The Journal of Chemical Physics. 146: 034101. PMID 28109218 DOI: 10.1063/1.4973709  0.491
2017 Dembowski M, Bernales V, Qiu J, Hickam S, Gaspar G, Gagliardi L, Burns PC. Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes. Inorganic Chemistry. PMID 28075121 DOI: 10.1021/Acs.Inorgchem.6B02666  0.714
2017 Peruski KM, Bernales V, Dembowski M, Lobeck HL, Pellegrini KL, Sigmon GE, Hickam S, Wallace CM, Szymanowski JE, Balboni E, Gagliardi L, Burns PC. Uranyl Peroxide Cage Cluster Solubility in Water and the Role of the Electrical Double Layer. Inorganic Chemistry. PMID 28075118 DOI: 10.1021/Acs.Inorgchem.6B02435  0.701
2017 Sand AM, Truhlar DG, Gagliardi L. Erratum: “Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene” [J. Chem. Phys. 146, 034101 (2017)] The Journal of Chemical Physics. 146: 189901. DOI: 10.1063/1.4983187  0.434
2017 Stoneburner SJ, Livermore V, McGreal ME, Yu D, Vogiatzis KD, Snurr RQ, Gagliardi L. Correction to “Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation” Journal of Physical Chemistry C. 121: 20553-20553. DOI: 10.1021/Acs.Jpcc.7B08653  0.575
2017 Bernales V, League AB, Li Z, Schweitzer NM, Peters AW, Carlson RK, Hupp JT, Cramer CJ, Farha OK, Gagliardi L. Correction to “Computationally Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization” The Journal of Physical Chemistry C. 121: 11975-11975. DOI: 10.1021/Acs.Jpcc.7B03864  0.749
2017 Stoneburner SJ, Livermore V, McGreal ME, Yu D, Vogiatzis KD, Snurr RQ, Gagliardi L. Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation Journal of Physical Chemistry C. 121: 10463-10469. DOI: 10.1021/Acs.Jpcc.7B02685  0.642
2017 Rimoldi M, Bernales V, Borycz J, Vjunov A, Gallington LC, Platero-Prats AE, Kim IS, Fulton JL, Martinson ABF, Lercher JA, Chapman KW, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid Chemistry of Materials. 29: 1058-1068. DOI: 10.1021/Acs.Chemmater.6B03880  0.801
2017 Ogden WA, Ghosh S, Bruzek MJ, McGarry KA, Balhorn L, Young V, Purvis LJ, Wegwerth SE, Zhang Z, Serratore NA, Cramer CJ, Gagliardi L, Douglas CJ. Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives Crystal Growth & Design. 17: 643-658. DOI: 10.1021/Acs.Cgd.6B01497  0.606
2017 Ye J, Gagliardi L, Cramer CJ, Truhlar DG. Single Ni atoms and Ni4 clusters have similar catalytic activity for ethylene dimerization Journal of Catalysis. 354: 278-286. DOI: 10.1016/J.Jcat.2017.08.011  0.759
2016 Odoh SO, Manni GL, Carlson RK, Truhlar DG, Gagliardi L. Separated-pair approximation and separated-pair pair-density functional theory. Chemical Science. 7: 2399-2413. PMID 29997782 DOI: 10.1039/C5Sc03321G  0.503
2016 Bao JL, Odoh SO, Gagliardi L, Truhlar DG. Predicting Bond Dissociation Energies of Transition Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs. Journal of Chemical Theory and Computation. PMID 28001390 DOI: 10.1021/Acs.Jctc.6B01102  0.517
2016 Gagliardi L, Truhlar DG, Li Manni G, Carlson RK, Hoyer CE, Bao JL. Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems. Accounts of Chemical Research. PMID 28001359 DOI: 10.1021/Acs.Accounts.6B00471  0.511
2016 Gimbert-Suriñach C, Moonshiram D, Francàs L, Planas N, Bernales V, Bozoglian F, Guda A, Mognon L, López I, Hoque MA, Gagliardi L, Cramer CJ, Llobet A. Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst. Journal of the American Chemical Society. 138: 15291-15294. PMID 27933924 DOI: 10.1021/Jacs.6B08532  0.76
2016 Yang D, Bernales V, Islamoglu T, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-oxide-like Zr6 nodes of UiO-66 and NU-1000. Journal of the American Chemical Society. PMID 27792873 DOI: 10.1021/Jacs.6B08273  0.771
2016 Noh H, Cui Y, Peters AW, Pahls DR, Ortuño MA, Vermeulen NA, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation. Journal of the American Chemical Society. PMID 27779867 DOI: 10.1021/Jacs.6B08898  0.533
2016 Miller DL, Siedschlag RB, Clouston LJ, Young VG, Chen YS, Bill E, Gagliardi L, Lu CC. Redox Pairs of Diiron and Iron-Cobalt Complexes with High-Spin Ground States. Inorganic Chemistry. PMID 27626109 DOI: 10.1021/Acs.Inorgchem.6B01487  0.361
2016 Bao JL, Sand A, Gagliardi L, Truhlar DG. Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals. Journal of Chemical Theory and Computation. PMID 27438755 DOI: 10.1021/Acs.Jctc.6B00569  0.491
2016 Ma D, Li Manni G, Olsen J, Gagliardi L. Second Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions. Journal of Chemical Theory and Computation. PMID 27276688 DOI: 10.1021/Acs.Jctc.6B00382  0.332
2016 Hoyer CE, Parker K, Gagliardi L, Truhlar DG. The DQ and DQΦ electronic structure diabatization methods: Validation for general applications. The Journal of Chemical Physics. 144: 194101. PMID 27208930 DOI: 10.1063/1.4948728  0.424
2016 Yabushita M, Li P, Bernales V, Kobayashi H, Fukuoka A, Gagliardi L, Farha OK, Katz A. Unprecedented selectivity in molecular recognition of carbohydrates by a metal-organic framework. Chemical Communications (Cambridge, England). PMID 27184781 DOI: 10.1039/C6Cc03266D  0.734
2016 Xiao DJ, Gonzalez MI, Darago LE, Vogiatzis KD, Haldoupis E, Gagliardi L, Long JR. Selective, Tunable O2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks. Journal of the American Chemical Society. PMID 27180991 DOI: 10.1021/Jacs.6B03680  0.623
2016 Borycz J, Paier J, Verma P, Darago LE, Xiao DJ, Truhlar DG, Long JR, Gagliardi L. Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O. Inorganic Chemistry. PMID 27136308 DOI: 10.1021/Acs.Inorgchem.6B00467  0.783
2016 Taherinia D, Smith CE, Ghosh S, Odoh SO, Balhorn L, Gagliardi L, Cramer CJ, Frisbie CD. Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally-Assisted Polaron Tunneling. Acs Nano. PMID 27017971 DOI: 10.1021/Acsnano.5B08126  0.642
2016 Dunn PL, Carlson RK, Gagliardi L, Tonks IA. Structure and bonding of group 4-nickel heterobimetallics supported by 2-(diphenylphosphino)pyrrolide ligands. Dalton Transactions (Cambridge, England : 2003). PMID 26952589 DOI: 10.1039/C6Dt00431H  0.357
2016 Malonzo CD, Shaker SM, Ren L, Prinslow SD, Platero-Prats AE, Gallington LC, Borycz J, Thompson AB, Wang TC, Farha OK, Hupp JT, Lu CC, Chapman KW, Myers JC, Penn RL, ... Gagliardi L, et al. Thermal Stabilization of Metal-Organic Framework-Derived Single-Site Catalytic Clusters Through Nanocasting. Journal of the American Chemical Society. PMID 26848741 DOI: 10.1021/Jacs.5B12688  0.767
2016 Li Z, Schweitzer NM, League AB, Bernales V, Peters AW, Getsoian AB, Wang TC, Miller JT, Vjunov A, Fulton JL, Lercher JA, Cramer CJ, Gagliardi L, Hupp JT, Farha OK. Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework. Journal of the American Chemical Society. PMID 26836273 DOI: 10.1021/Jacs.5B12515  0.767
2016 Hoyer CE, Ghosh S, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory is as Acccurate as CASPT2 for Electronic Excitation. The Journal of Physical Chemistry Letters. PMID 26794241 DOI: 10.1021/Acs.Jpclett.5B02773  0.617
2016 Hoyer CE, Li Manni G, Truhlar DG, Gagliardi L. Comment on "Fe2: As simple as a Herculean labour. Neutral (Fe2), cationic (Fe2 (+)), and anionic (Fe2 (-)) species" [J. Chem. Phys. 142, 244304 (2015)]. The Journal of Chemical Physics. 144: 027101. PMID 26772588 DOI: 10.1063/1.4939241  0.38
2016 Yang D, Odoh SO, Borycz J, Wang TC, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Tuning Zr6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts Acs Catalysis. 6: 235-247. DOI: 10.1021/Acscatal.5B02243  0.806
2016 Bernales V, League AB, Li Z, Schweitzer NM, Peters AW, Carlson RK, Hupp JT, Cramer CJ, Farha OK, Gagliardi L. Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization The Journal of Physical Chemistry C. 120: 23576-23583. DOI: 10.1021/Acs.Jpcc.6B07362  0.795
2016 Vogiatzis KD, Haldoupis E, Xiao DJ, Long JR, Siepmann JI, Gagliardi L. Accelerated Computational Analysis of Metal-Organic Frameworks for Oxidation Catalysis Journal of Physical Chemistry C. 120: 18707-18712. DOI: 10.1021/Acs.Jpcc.6B07115  0.619
2016 Ortuño MA, Bernales V, Gagliardi L, Cramer CJ. Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation The Journal of Physical Chemistry C. 120: 24697-24705. DOI: 10.1021/Acs.Jpcc.6B06381  0.774
2016 Borycz J, Tiana D, Haldoupis E, Sung JC, Farha OK, Siepmann JI, Gagliardi L. CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba) The Journal of Physical Chemistry C. 120: 12819-12830. DOI: 10.1021/Acs.Jpcc.6B02235  0.769
2016 Thompson AB, Pahls DR, Bernales V, Gallington LC, Malonzo CD, Webber T, Tereniak SJ, Wang TC, Desai SP, Li Z, Kim IS, Gagliardi L, Penn RL, Chapman KW, Stein A, et al. Installing Heterobimetallic Cobalt-Aluminum Single Sites on a Metal Organic Framework Support Chemistry of Materials. 28: 6753-6762. DOI: 10.1021/Acs.Chemmater.6B03244  0.741
2015 Vlaisavljevich B, Odoh SO, Schnell SK, Dzubak AL, Lee K, Planas N, Neaton JB, Gagliardi L, Smit B. CO2 induced phase transitions in diamine-appended metal-organic frameworks. Chemical Science. 6: 5177-5185. PMID 28717499 DOI: 10.1039/C5Sc01828E  0.717
2015 Hoyer CE, Gagliardi L, Truhlar DG. Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions. The Journal of Physical Chemistry Letters. 6: 4184-8. PMID 26722961 DOI: 10.1021/Acs.Jpclett.5B01888  0.487
2015 Hoyer CE, Gagliardi L, Truhlar DG. Correction to "Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions". The Journal of Physical Chemistry Letters. 6: 5015. PMID 26722705 DOI: 10.1021/Acs.Jpclett.5B02661  0.434
2015 Li Manni G, Carlson RK, Luo S, Ma D, Olsen J, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. PMID 26691449 DOI: 10.1021/Acs.Jctc.5B01182  0.44
2015 Carlson RK, Manni GL, Sonnenberger AL, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics. Journal of Chemical Theory and Computation. PMID 26679862 DOI: 10.1021/Acs.Jctc.5B01154  0.476
2015 Carlson RK, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2.) Journal of Chemical Theory and Computation. PMID 26666780 DOI: 10.1021/Acs.Jctc.5B01153  0.493
2015 Klet RC, Tussupbayev S, Borycz J, Gallagher JR, Stalzer MM, Miller JT, Gagliardi L, Hupp JT, Marks TJ, Cramer CJ, Delferro M, Farha OK. Single-Site Organozirconium Catalyst Embedded in a Metal-Organic Framework. Journal of the American Chemical Society. PMID 26652625 DOI: 10.1021/Jacs.5B11350  0.789
2015 Ghosh S, Sonnenberger AL, Hoyer CE, Truhlar DG, Gagliardi L. Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. Journal of Chemical Theory and Computation. PMID 26636724 DOI: 10.1021/Acs.Jctc.5B01116  0.597
2015 Clouston LJ, Bernales V, Cammarota RC, Carlson RK, Bill E, Gagliardi L, Lu CC. Heterobimetallic Complexes That Bond Vanadium to Iron, Cobalt, and Nickel. Inorganic Chemistry. PMID 26636345 DOI: 10.1021/Acs.Inorgchem.5B01631  0.722
2015 Carlson RK, Odoh SO, Tereniak SJ, Lu CC, Gagliardi L. Can Multiconfigurational Self-Consistent Field Theory and Density Functional Theory Correctly Predict the Ground State of Metal-Metal-Bonded Complexes? Journal of Chemical Theory and Computation. 11: 4093-4101. PMID 26575905 DOI: 10.1021/Acs.Jctc.5B00412  0.412
2015 Carlson RK, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2.). Journal of Chemical Theory and Computation. 11: 4077-85. PMID 26575903 DOI: 10.1021/Acs.Jctc.5B00609  0.506
2015 Vogiatzis KD, Li Manni G, Stoneburner SJ, Ma D, Gagliardi L. Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study. Journal of Chemical Theory and Computation. 11: 3010-3021. PMID 26575738 DOI: 10.1021/Acs.Jctc.5B00191  0.583
2015 Smith CE, Odoh SO, Ghosh S, Gagliardi L, Cramer CJ, Frisbie CD. Length Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires. Journal of the American Chemical Society. PMID 26575438 DOI: 10.1021/Jacs.5B07400  0.64
2015 Ghosh S, Sonnenberger AL, Hoyer CE, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. Journal of Chemical Theory and Computation. 11: 3643-9. PMID 26574447 DOI: 10.1021/Acs.Jctc.5B00456  0.601
2015 Carlson RK, Li Manni G, Sonnenberger AL, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics. Journal of Chemical Theory and Computation. 11: 82-90. PMID 26574206 DOI: 10.1021/Ct5008235  0.508
2015 Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, et al. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. PMID 26561362 DOI: 10.1002/Jcc.24221  0.599
2015 Stauber JM, Bloch ED, Vogiatzis KD, Zheng SL, Hadt RG, Hayes D, Chen LX, Gagliardi L, Nocera DG, Cummins CC. Pushing MOM to the Right: A Cryptand-Encapsulated Co-O-Co Unit. Journal of the American Chemical Society. PMID 26559923 DOI: 10.1021/Jacs.5B09827  0.622
2015 Li G, Govind N, Ratner MA, Cramer CJ, Gagliardi L. Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems. The Journal of Physical Chemistry Letters. PMID 26554424 DOI: 10.1021/Acs.Jpclett.5B02154  0.7
2015 Eisenhart RJ, Carlson RK, Clouston LJ, Young VG, Chen YS, Bill E, Gagliardi L, Lu CC. Influence of Copper Oxidation State on the Bonding and Electronic Structure of Cobalt-Copper Complexes. Inorganic Chemistry. PMID 26551246 DOI: 10.1021/Acs.Inorgchem.5B01950  0.33
2015 Eisenhart RJ, Rudd PA, Planas N, Boyce DW, Carlson RK, Tolman WB, Bill E, Gagliardi L, Lu CC. Pushing the Limits of Delta Bonding in Metal-Chromium Complexes with Redox Changes and Metal Swapping. Inorganic Chemistry. PMID 26168331 DOI: 10.1021/Acs.Inorgchem.5B01163  0.578
2015 Clouston LJ, Bernales V, Carlson RK, Gagliardi L, Lu CC. Bimetallic Cobalt-Dinitrogen Complexes: Impact of the Supporting Metal on N2 Activation. Inorganic Chemistry. PMID 26131773 DOI: 10.1021/Acs.Inorgchem.5B00983  0.721
2015 Yang D, Odoh SO, Wang TC, Farha OK, Hupp JT, Cramer CJ, Gagliardi L, Gates BC. Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes. Journal of the American Chemical Society. 137: 7391-6. PMID 25990021 DOI: 10.1021/Jacs.5B02956  0.532
2015 Verma P, Vogiatzis KD, Planas N, Borycz J, Xiao DJ, Long JR, Gagliardi L, Truhlar DG. Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc). Journal of the American Chemical Society. 137: 5770-81. PMID 25882096 DOI: 10.1021/Jacs.5B00382  0.793
2015 Odoh SO, Cramer CJ, Truhlar DG, Gagliardi L. Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks. Chemical Reviews. 115: 6051-111. PMID 25872949 DOI: 10.1021/Cr500551H  0.565
2015 Qiu J, Vlaisavljevich B, Jouffret L, Nguyen K, Szymanowski JE, Gagliardi L, Burns PC. Cation templating and electronic structure effects in uranyl cage clusters probed by the isolation of peroxide-bridged uranyl dimers. Inorganic Chemistry. 54: 4445-55. PMID 25868048 DOI: 10.1021/Acs.Inorgchem.5B00248  0.641
2015 Anderson NH, Odoh SO, Williams UJ, Lewis AJ, Wagner GL, Lezama Pacheco J, Kozimor SA, Gagliardi L, Schelter EJ, Bart SC. Investigation of the electronic ground states for a reduced pyridine(diimine) uranium series: evidence for a ligand tetraanion stabilized by a uranium dimer. Journal of the American Chemical Society. 137: 4690-700. PMID 25830409 DOI: 10.1021/Ja511867A  0.355
2015 Siedschlag RB, Bernales V, Vogiatzis KD, Planas N, Clouston LJ, Bill E, Gagliardi L, Lu CC. Catalytic silylation of dinitrogen with a dicobalt complex. Journal of the American Chemical Society. 137: 4638-41. PMID 25799204 DOI: 10.1021/Jacs.5B01445  0.787
2015 McDonald TM, Mason JA, Kong X, Bloch ED, Gygi D, Dani A, Crocellà V, Giordanino F, Odoh SO, Drisdell WS, Vlaisavljevich B, Dzubak AL, Poloni R, Schnell SK, Planas N, ... ... Gagliardi L, et al. Cooperative insertion of CO2 in diamine-appended metal-organic frameworks. Nature. 519: 303-8. PMID 25762144 DOI: 10.1038/Nature14327  0.701
2015 Kovács A, Konings RJ, Gibson JK, Infante I, Gagliardi L. Quantum chemical calculations and experimental investigations of molecular actinide oxides. Chemical Reviews. 115: 1725-59. PMID 25679237 DOI: 10.1021/Cr500426S  0.336
2015 Vlaisavljevich B, Odoh SO, Schnell SK, Dzubak AL, Lee K, Planas N, Neaton JB, Gagliardi L, Smit B. CO2 induced phase transitions in diamine-appended metal-organic frameworks Chemical Science. 6: 5177-5185. DOI: 10.1039/c5sc01828e  0.664
2015 Carlson RK, Li Manni G, Sonnenberger AL, Truhlar DG, Gagliardi L. Multiconfiguration pair-density functional theory: Barrier heights and main group and transition metal energetics Journal of Chemical Theory and Computation. 11: 82-90. DOI: 10.1021/ct5008235  0.391
2015 Miró P, Vlaisavljevich B, Dzubak AL, Hu S, Burns PC, Cramer CJ, Spezia R, Gagliardi L. Correction to “Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications” The Journal of Physical Chemistry C. 119: 15778-15778. DOI: 10.1021/Acs.Jpcc.5B05558  0.651
2015 Haldoupis E, Borycz J, Shi H, Vogiatzis KD, Bai P, Queen WL, Gagliardi L, Siepmann JI. Ab initio derived force fields for predicting CO2 adsorption and accessibility of metal sites in the metal-organic frameworks M-MOF-74 (M = Mn, Co, Ni, Cu) Journal of Physical Chemistry C. 119: 16058-16071. DOI: 10.1021/Acs.Jpcc.5B03700  0.798
2015 Ghosh S, Sonnenberger AL, Hoyer CE, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer Journal of Chemical Theory and Computation. 11: 3643-3649. DOI: 10.1021/acs.jctc.5b00456  0.357
2015 Kim IS, Borycz J, Platero-Prats AE, Tussupbayev S, Wang TC, Farha OK, Hupp JT, Gagliardi L, Chapman KW, Cramer CJ, Martinson ABF. Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition Chemistry of Materials. 27: 4772-4778. DOI: 10.1021/Acs.Chemmater.5B01560  0.794
2015 Eisenhart RJ, Carlson RK, Boyle KM, Gagliardi L, Lu CC. Synthesis and redox reactivity of a phosphine-ligated dichromium paddlewheel Inorganica Chimica Acta. 424: 336-344. DOI: 10.1016/J.Ica.2014.10.013  0.357
2014 Li Manni G, Carlson RK, Luo S, Ma D, Olsen J, Truhlar DG, Gagliardi L. Multiconfiguration Pair-Density Functional Theory. Journal of Chemical Theory and Computation. 10: 3669-80. PMID 26588512 DOI: 10.1021/Ct500483T  0.485
2014 Lin LC, Lee K, Gagliardi L, Neaton JB, Smit B. Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks. Journal of Chemical Theory and Computation. 10: 1477-88. PMID 26580364 DOI: 10.1021/Ct500094W  0.52
2014 Planas N, Mondloch JE, Tussupbayev S, Borycz J, Gagliardi L, Hupp JT, Farha OK, Cramer CJ. Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000. The Journal of Physical Chemistry Letters. 5: 3716-23. PMID 26278741 DOI: 10.1021/Jz501899J  0.787
2014 Hoyer CE, Manni GL, Truhlar DG, Gagliardi L. Controversial electronic structures and energies of Fe2, Fe 2 (+), and Fe 2 (-) resolved by RASPT2 calculations. The Journal of Chemical Physics. 141: 204309. PMID 25429944 DOI: 10.1063/1.4901718  0.456
2014 Ronson TK, League AB, Gagliardi L, Cramer CJ, Nitschke JR. Pyrene-edged Fe(II)4L6 cages adaptively reconfigure during guest binding. Journal of the American Chemical Society. 136: 15615-24. PMID 25350568 DOI: 10.1021/Ja507617H  0.483
2014 Anderson NH, Odoh SO, Yao Y, Williams UJ, Schaefer BA, Kiernicki JJ, Lewis AJ, Goshert MD, Fanwick PE, Schelter EJ, Walensky JR, Gagliardi L, Bart SC. Harnessing redox activity for the formation of uranium tris(imido) compounds. Nature Chemistry. 6: 919-26. PMID 25242488 DOI: 10.1038/Nchem.2009  0.387
2014 Hoyer CE, Xu X, Ma D, Gagliardi L, Truhlar DG. Diabatization based on the dipole and quadrupole: the DQ method. The Journal of Chemical Physics. 141: 114104. PMID 25240342 DOI: 10.1063/1.4894472  0.429
2014 Bloch ED, Hudson MR, Mason JA, Chavan S, Crocellà V, Howe JD, Lee K, Dzubak AL, Queen WL, Zadrozny JM, Geier SJ, Lin LC, Gagliardi L, Smit B, Neaton JB, et al. Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations. Journal of the American Chemical Society. 136: 10752-61. PMID 24999916 DOI: 10.1021/Ja505318P  0.54
2014 Gagliardi L, Solomon EI. Preface for the forum on insights into spectroscopy and reactivity from electronic structure theory. Inorganic Chemistry. 53: 6357-60. PMID 24999856 DOI: 10.1021/Ic5013654  0.425
2014 Mondloch JE, Katz MJ, Planas N, Semrouni D, Gagliardi L, Hupp JT, Farha OK. Are Zr₆-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse. Chemical Communications (Cambridge, England). 50: 8944-6. PMID 24974960 DOI: 10.1039/C4Cc02401J  0.768
2014 Xiao DJ, Bloch ED, Mason JA, Queen WL, Hudson MR, Planas N, Borycz J, Dzubak AL, Verma P, Lee K, Bonino F, Crocellà V, Yano J, Bordiga S, Truhlar DG, ... Gagliardi L, et al. Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites. Nature Chemistry. 6: 590-5. PMID 24950328 DOI: 10.1038/Nchem.1956  0.776
2014 Andrews L, Wang X, Gong Y, Kushto GP, Vlaisavljevich B, Gagliardi L. Infrared spectra and electronic structure calculations for NN complexes with U, UN, and NUN in solid argon, neon, and nitrogen. The Journal of Physical Chemistry. A. 118: 5289-303. PMID 24878246 DOI: 10.1021/Jp501637J  0.645
2014 Polinski MJ, Garner EB, Maurice R, Planas N, Stritzinger JT, Parker TG, Cross JN, Green TD, Alekseev EV, Van Cleve SM, Depmeier W, Gagliardi L, Shatruk M, Knappenberger KL, Liu G, et al. Unusual structure, bonding and properties in a californium borate. Nature Chemistry. 6: 387-92. PMID 24755589 DOI: 10.1038/Nchem.1896  0.352
2014 Isley WC, Zarra S, Carlson RK, Bilbeisi RA, Ronson TK, Nitschke JR, Gagliardi L, Cramer CJ. Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems. Physical Chemistry Chemical Physics : Pccp. 16: 10620-8. PMID 24752730 DOI: 10.1039/C4Cp01478B  0.53
2014 Brogden DW, Turov Y, Nippe M, Li Manni G, Hillard EA, Clérac R, Gagliardi L, Berry JF. Oxidative stretching of metal-metal bonds to their limits. Inorganic Chemistry. 53: 4777-90. PMID 24746142 DOI: 10.1021/Ic5007204  0.399
2014 Spezia R, Jeanvoine Y, Beuchat C, Gagliardi L, Vuilleumier R. Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis. Physical Chemistry Chemical Physics : Pccp. 16: 5824-32. PMID 24535290 DOI: 10.1039/C3Cp54958E  0.328
2014 Meng W, League AB, Ronson TK, Clegg JK, Isley WC, Semrouni D, Gagliardi L, Cramer CJ, Nitschke JR. Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures. Journal of the American Chemical Society. 136: 3972-80. PMID 24446911 DOI: 10.1021/Ja412964R  0.79
2014 Lee K, Isley WC, Dzubak AL, Verma P, Stoneburner SJ, Lin LC, Howe JD, Bloch ED, Reed DA, Hudson MR, Brown CM, Long JR, Neaton JB, Smit B, Cramer CJ, ... ... Gagliardi L, et al. Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. Journal of the American Chemical Society. 136: 698-704. PMID 24313689 DOI: 10.1021/Ja4102979  0.665
2014 Tereniak SJ, Carlson RK, Clouston LJ, Young VG, Bill E, Maurice R, Chen YS, Kim HJ, Gagliardi L, Lu CC. Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt. Journal of the American Chemical Society. 136: 1842-55. PMID 24125042 DOI: 10.1021/Ja409016W  0.389
2014 Planas N, Mondloch JE, Tussupbayev S, Borycz J, Gagliardi L, Hupp JT, Farha OK, Cramer CJ. Defining the proton topology of the Zr6-based metal-organic framework NU-1000 Journal of Physical Chemistry Letters. 5: 3716-3723. DOI: 10.1021/jz501899j  0.438
2014 Luo L, Balhorn L, Vlaisavljevich B, Ma D, Gagliardi L, Frisbie CD. Hopping transport and rectifying behavior in long donor-acceptor molecular wires Journal of Physical Chemistry C. 118: 26485-26497. DOI: 10.1021/Jp507044N  0.626
2014 Miró P, Vlaisavljevich B, Dzubak AL, Hu S, Burns PC, Cramer CJ, Spezia R, Gagliardi L. Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications Journal of Physical Chemistry C. 118: 24730-24740. DOI: 10.1021/Jp504147S  0.708
2014 Borycz J, Lin LC, Bloch ED, Kim J, Dzubak AL, Maurice R, Semrouni D, Lee K, Smit B, Gagliardi L. CO2 adsorption in Fe2(dobdc): A classical force field parameterized from quantum mechanical calculations Journal of Physical Chemistry C. 118: 12230-12240. DOI: 10.1021/Jp500313J  0.782
2014 Lin LC, Lee K, Gagliardi L, Neaton JB, Smit B. Force-field development from electronic structure calculations with periodic boundary conditions: Applications to gaseous adsorption and transport in metal-organic frameworks Journal of Chemical Theory and Computation. 10: 1477-1488. DOI: 10.1021/ct500094w  0.447
2014 Todorova TK, Poineau F, Forster PM, Gagliardi L, Czerwinski KR, Sattelberger AP. Molecular and electronic structure of Tc2(O2CCH 3)2Cl4 studied by multiconfigurational quantum chemical methods Polyhedron. 70: 144-147. DOI: 10.1016/J.Poly.2013.12.001  0.343
2014 Semrouni D, Cramer CJ, Gagliardi L. AMOEBA force field parameterization of the azabenzenes Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-014-1590-6  0.788
2014 Poineau F, Forster PM, Todorova TK, Johnstone EV, Kerlin WM, Gagliardi L, Czerwinski KR, Sattelberger AP. A decade of dinuclear technetium complexes with multiple metal-metal bonds European Journal of Inorganic Chemistry. 2014: 4484-4495. DOI: 10.1002/Ejic.201402340  0.392
2014 Miró P, Ertem MZ, Gagliardi L, Cramer CJ. Quantum Chemical Characterization of Water Oxidation Catalysts Molecular Water Oxidation Catalysis: a Key Topic For New Sustainable Energy Conversion Schemes. 233-255. DOI: 10.1002/9781118698648.ch12  0.373
2013 Li Manni G, Ma D, Aquilante F, Olsen J, Gagliardi L. SplitGAS Method for Strong Correlation and the Challenging Case of Cr2. Journal of Chemical Theory and Computation. 9: 3375-84. PMID 26584093 DOI: 10.1021/Ct400046N  0.359
2013 Semrouni D, Isley WC, Clavaguéra C, Dognon JP, Cramer CJ, Gagliardi L. Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.). Journal of Chemical Theory and Computation. 9: 3062-71. PMID 26583987 DOI: 10.1021/Ct400237R  0.797
2013 Weaver MN, Merz KM, Ma D, Kim HJ, Gagliardi L. Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods. Journal of Chemical Theory and Computation. 9. PMID 24409106 DOI: 10.1021/Ct400856G  0.398
2013 Andrews L, Wang X, Gong Y, Vlaisavljevich B, Gagliardi L. Infrared spectra and electronic structure calculations for the NUN(NN)1-5 and NU(NN)1-6 complexes in solid argon. Inorganic Chemistry. 52: 9989-93. PMID 23944737 DOI: 10.1021/Ic401857U  0.652
2013 Zall CM, Clouston LJ, Young VG, Ding K, Kim HJ, Zherebetskyy D, Chen YS, Bill E, Gagliardi L, Lu CC. Mixed-valent dicobalt and iron-cobalt complexes with high-spin configurations and short metal-metal bonds. Inorganic Chemistry. 52: 9216-28. PMID 23902538 DOI: 10.1021/Ic400292G  0.362
2013 Clouston LJ, Siedschlag RB, Rudd PA, Planas N, Hu S, Miller AD, Gagliardi L, Lu CC. Systematic variation of metal-metal bond order in metal-chromium complexes. Journal of the American Chemical Society. 135: 13142-8. PMID 23901938 DOI: 10.1021/Ja406506M  0.368
2013 Maurice R, Verma P, Zadrozny JM, Luo S, Borycz J, Long JR, Truhlar DG, Gagliardi L. Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe2(dobdc). Inorganic Chemistry. 52: 9379-89. PMID 23898818 DOI: 10.1021/Ic400953E  0.769
2013 Noor A, Bauer T, Todorova TK, Weber B, Gagliardi L, Kempe R. The ligand-based quintuple bond-shortening concept and some of its limitations. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 9825-32. PMID 23821345 DOI: 10.1002/Chem.201301240  0.355
2013 Johnstone EV, Grant DJ, Poineau F, Fox L, Forster PM, Ma L, Gagliardi L, Czerwinski KR, Sattelberger AP. A trigonal-prismatic hexanuclear technetium(II) bromide cluster: solid-state synthesis and crystallographic and electronic structure. Inorganic Chemistry. 52: 5660-2. PMID 23659536 DOI: 10.1021/Ic400967K  0.314
2013 Planas N, Dzubak AL, Poloni R, Lin LC, McManus A, McDonald TM, Neaton JB, Long JR, Smit B, Gagliardi L. The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework. Journal of the American Chemical Society. 135: 7402-5. PMID 23627764 DOI: 10.1021/Ja4004766  0.52
2013 Rudd PA, Liu S, Planas N, Bill E, Gagliardi L, Lu CC. Multiple metal-metal bonds in iron-chromium complexes. Angewandte Chemie (International Ed. in English). 52: 4449-52. PMID 23495232 DOI: 10.1002/Anie.201208686  0.363
2013 Vlaisavljevich B, Miró P, Ma D, Sigmon GE, Burns PC, Cramer CJ, Gagliardi L. Synthesis and characterization of the first 2D neptunyl structure stabilized by side-on cation-cation interactions. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 2937-41. PMID 23362171 DOI: 10.1002/Chem.201204149  0.7
2013 Siladke NA, Webster CL, Walensky JR, Takase MK, Ziller JW, Grant DJ, Gagliardi L, Evans WJ. Actinide metallocene hydride chemistry: C-H activation in tetramethylcyclopentadienyl ligands to form [μ-η5-C 5Me3H(CH2)-κc ]2- tuck-over ligands in a tetrathorium octahydride complex Organometallics. 32: 6522-6531. DOI: 10.1021/Om4008482  0.302
2013 Vlaisavljevich B, Diaconescu PL, Lukens WL, Gagliardi L, Cummins CC. Investigations of the electronic structure of arene-bridged diuranium complexes Organometallics. 32: 1341-1352. DOI: 10.1021/Om3010367  0.662
2013 Semrouni D, Isley WC, Clavaguéra C, Dognon JP, Cramer CJ, Gagliardi L. Ab initio extension of the AMOEBA polarizable force field to Fe 2+ Journal of Chemical Theory and Computation. 9: 3062-3071. DOI: 10.1021/ct400237r  0.77
2013 Quemet A, Vitorge P, Cimas A, Liu S, Salpin JY, Marsden C, Tortajada J, Gagliardi L, Spezia R, Gaigeot MP, Brennetot R. Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation International Journal of Mass Spectrometry. 334: 27-37. DOI: 10.1016/J.Ijms.2012.10.005  0.307
2013 Kovács A, Infante I, Gagliardi L. Theoretic study of the electronic spectra of neutral and cationic PaO and PaO2 Structural Chemistry. 24: 917-925. DOI: 10.1007/S11224-013-0251-Z  0.353
2013 Alex Rudd P, Planas N, Bill E, Gagliardi L, Lu CC. Dinitrogen activation at iron and cobalt metallalumatranes European Journal of Inorganic Chemistry. 3898-3906. DOI: 10.1002/Ejic.201300272  0.325
2013 Ono T, Planas N, Mirõ P, Ertem MZ, Escudero-Adán EC, Benet-Buchholz J, Gagliardi L, Cramer CJ, Llobet A. Carbon dioxide reduction catalyzed by dinuclear ruthenium polypyridyl complexes Chemcatchem. 5: 3897-3903. DOI: 10.1002/Cctc.201300372  0.487
2012 Dzubak AL, Lin LC, Kim J, Swisher JA, Poloni R, Maximoff SN, Smit B, Gagliardi L. Ab initio carbon capture in open-site metal-organic frameworks. Nature Chemistry. 4: 810-6. PMID 23000994 DOI: 10.1038/Nchem.1432  0.679
2012 Abe M, Furunaga H, Ma D, Gagliardi L, Bodwell GJ. Stretch effects induced by molecular strain on weakening σ-bonds: molecular design of long-lived diradicals (biradicals). The Journal of Organic Chemistry. 77: 7612-9. PMID 22876880 DOI: 10.1021/Jo3016105  0.314
2012 Miró P, Ling J, Qiu J, Burns PC, Gagliardi L, Cramer CJ. Experimental and computational study of a new wheel-shaped {[W5O21]3[(U(VI)O))2(μ-O2)]3}30- polyoxometalate. Inorganic Chemistry. 51: 8784-90. PMID 22857707 DOI: 10.1021/Ic3005536  0.523
2012 Grant DJ, Weng Z, Jouffret LJ, Burns PC, Gagliardi L. Synthesis of a uranyl persulfide complex and quantum chemical studies of formation and topologies of hypothetical uranyl persulfide cage clusters. Inorganic Chemistry. 51: 7801-9. PMID 22765850 DOI: 10.1021/Ic3008574  0.324
2012 Diwu J, Grant DJ, Wang S, Gagliardi L, Albrecht-Schmitt TE. Periodic trends in lanthanide and actinide phosphonates: discontinuity between plutonium and americium. Inorganic Chemistry. 51: 6906-15. PMID 22667198 DOI: 10.1021/Ic300742P  0.356
2012 Polinski MJ, Grant DJ, Wang S, Alekseev EV, Cross JN, Villa EM, Depmeier W, Gagliardi L, Albrecht-Schmitt TE. Differentiating between trivalent lanthanides and actinides. Journal of the American Chemical Society. 134: 10682-92. PMID 22642795 DOI: 10.1021/Ja303804R  0.335
2012 Spezia R, Beuchat C, Vuilleumier R, D'Angelo P, Gagliardi L. Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy. The Journal of Physical Chemistry. B. 116: 6465-75. PMID 22571631 DOI: 10.1021/Jp210350B  0.302
2012 Grant DJ, Stewart TJ, Bau R, Miller KA, Mason SA, Gutmann M, McIntyre GJ, Gagliardi L, Evans WJ. Uranium and thorium hydride complexes as multielectron reductants: a combined neutron diffraction and quantum chemical study. Inorganic Chemistry. 51: 3613-24. PMID 22360641 DOI: 10.1021/Ic202503H  0.327
2012 Li Manni G, Walensky JR, Kraft SJ, Forrest WP, Pérez LM, Hall MB, Gagliardi L, Bart SC. Computational insights into uranium complexes supported by redox-active α-diimine ligands. Inorganic Chemistry. 51: 2058-64. PMID 22289187 DOI: 10.1021/Ic202522W  0.376
2012 Li Manni G, Dzubak AL, Mulla A, Brogden DW, Berry JF, Gagliardi L. Assessing metal-metal multiple bonds in Cr-Cr, Mo-Mo, and W-W compounds and a hypothetical U-U compound: a quantum chemical study comparing DFT and multireference methods. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 1737-49. PMID 22237933 DOI: 10.1002/Chem.201103096  0.38
2012 Zall CM, Zherebetskyy D, Dzubak AL, Bill E, Gagliardi L, Lu CC. A combined spectroscopic and computational study of a high-spin S = 7/2 diiron complex with a short iron-iron bond. Inorganic Chemistry. 51: 728-36. PMID 22148181 DOI: 10.1021/Ic202384B  0.343
2012 Vigara L, Ertem MZ, Planas N, Bozoglian F, Leidel N, Dau H, Haumann M, Gagliardi L, Cramer CJ, Llobet A. Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+ Chemical Science. 3: 2576-2586. DOI: 10.1039/C2Sc20399E  0.516
2012 Ertem MZ, Gagliardi L, Cramer CJ. Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst Chemical Science. 3: 1293-1299. DOI: 10.1039/C2Sc01030E  0.523
2012 Vlaisavljevich B, Miró P, Koballa D, Todorova TK, Daly SR, Girolami GS, Cramer CJ, Gagliardi L. Volatilities of actinide and lanthanide N, N -dimethylaminodiboranate chemical vapor deposition precursors: A DFT study Journal of Physical Chemistry C. 116: 23194-23200. DOI: 10.1021/Jp305691Y  0.703
2011 Sauri V, Serrano-Andrés L, Shahi AR, Gagliardi L, Vancoillie S, Pierloot K. Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study. Journal of Chemical Theory and Computation. 7: 153-68. PMID 26606229 DOI: 10.1021/Ct100478D  0.393
2011 Rudd PA, Liu S, Gagliardi L, Young VG, Lu CC. Metal-alane adducts with zero-valent nickel, cobalt, and iron. Journal of the American Chemical Society. 133: 20724-7. PMID 22122804 DOI: 10.1021/Ja2099744  0.362
2011 Planas N, Vigara L, Cady C, Miró P, Huang P, Hammarström L, Styring S, Leidel N, Dau H, Haumann M, Gagliardi L, Cramer CJ, Llobet A. Electronic structure of oxidized complexes derived from cis-[Ru(II)(bpy)2(H2O)2]2+ and its photoisomerization mechanism. Inorganic Chemistry. 50: 11134-42. PMID 21992177 DOI: 10.1021/Ic201686C  0.515
2011 Planas N, Ono T, Vaquer L, Miró P, Benet-Buchholz J, Gagliardi L, Cramer CJ, Llobet A. Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes. Physical Chemistry Chemical Physics : Pccp. 13: 19480-4. PMID 21970895 DOI: 10.1039/C1Cp22814E  0.509
2011 Sarangi R, Yang L, Winikoff SG, Gagliardi L, Cramer CJ, Tolman WB, Solomon EI. X-ray absorption spectroscopic and computational investigation of a possible S···S interaction in the [Cu3S2]3+ core. Journal of the American Chemical Society. 133: 17180-91. PMID 21923178 DOI: 10.1021/Ja111323M  0.597
2011 Vlaisavljevich B, Miró P, Cramer CJ, Gagliardi L, Infante I, Liddle ST. On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 8424-33. PMID 21714020 DOI: 10.1002/Chem.201100774  0.697
2011 Wang X, Andrews L, Vlaisavljevich B, Gagliardi L. Combined triple and double bonds to uranium: the N≡U=N-H uranimine nitride molecule prepared in solid argon. Inorganic Chemistry. 50: 3826-31. PMID 21405096 DOI: 10.1021/Ic2003244  0.643
2011 Li Manni G, Aquilante F, Gagliardi L. Strong correlation treated via effective hamiltonians and perturbation theory. The Journal of Chemical Physics. 134: 034114. PMID 21261337 DOI: 10.1063/1.3532927  0.323
2011 Jones C, Schulten C, Fohlmeister L, Stasch A, Murray KS, Moubaraki B, Kohl S, Ertem MZ, Gagliardi L, Cramer CJ. Bulky guanidinato nickel(I) complexes: synthesis, characterization, isomerization, and reactivity studies. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 1294-303. PMID 21243697 DOI: 10.1002/Chem.201002388  0.478
2011 Ricks AM, Gagliardi L, Duncan MA. Uranium oxo and superoxo cations revealed using infrared spectroscopy in the gas phase Journal of Physical Chemistry Letters. 2: 1662-1666. DOI: 10.1021/Jz2006868  0.31
2011 Averkiev BB, Mantina M, Valero R, Infante I, Kovacs A, Truhlar DG, Gagliardi L. How accurate are electronic structure methods for actinoid chemistry? Theoretical Chemistry Accounts. 129: 657-666. DOI: 10.1007/S00214-011-0913-0  0.481
2011 Vlaisavljevich B, Miró P, Cramer CJ, Gagliardi L, Infante I, Liddle ST. Corrigendum: On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds Chemistry - a European Journal. 17: 8509-8509. DOI: 10.1002/Chem.201102104  0.697
2010 Infante I, Andrews L, Wang X, Gagliardi L. Noble gas matrices may change the electronic structure of trapped molecules: the UO(2)(Ng)(4) [Ng=Ne, Ar] case. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 12804-7. PMID 20931640 DOI: 10.1002/Chem.201002549  0.355
2010 Vlaisavljevich B, Gagliardi L, Burns PC. Understanding the structure and formation of uranyl peroxide nanoclusters by quantum chemical calculations. Journal of the American Chemical Society. 132: 14503-8. PMID 20866070 DOI: 10.1021/Ja104964X  0.639
2010 Vlaisavljevich B, Gagliardi L, Wang X, Liang B, Andrews L, Infante I. U and P4 reaction products: a quantum chemical and matrix isolation spectroscopic investigation. Inorganic Chemistry. 49: 9230-5. PMID 20843087 DOI: 10.1021/Ic100407E  0.67
2010 Sala X, Ertem MZ, Vigara L, Todorova TK, Chen W, Rocha RC, Aquilante F, Cramer CJ, Gagliardi L, Llobet A. The cis-[Ru(II)(bpy)2(H2O)2]2+ water-oxidation catalyst revisited. Angewandte Chemie (International Ed. in English). 49: 7745-7. PMID 20821776 DOI: 10.1002/Anie.201002398  0.465
2010 Todorova TK, Gagliardi L, Walensky JR, Miller KA, Evans WJ. DFT and CASPT2 analysis of polymetallic uranium nitride and oxide complexes: how theory can help when X-ray analysis is inadequate. Journal of the American Chemical Society. 132: 12397-403. PMID 20718416 DOI: 10.1021/Ja103588W  0.325
2010 Poineau F, Forster PM, Todorova TK, Gagliardi L, Sattelberger AP, Czerwinski KR. Structural, spectroscopic, and multiconfigurational quantum chemical investigations of the electron-rich metal-metal triple-bonded Tc(2)X(4)(PMe(3))(4) (X = Cl, Br) complexes. Inorganic Chemistry. 49: 6646-54. PMID 20557033 DOI: 10.1021/Ic100641J  0.402
2010 La Macchia G, Li Manni G, Todorova TK, Brynda M, Aquilante F, Roos BO, Gagliardi L. On the analysis of the Cr-Cr multiple bond in several classes of dichromium compounds. Inorganic Chemistry. 49: 5216-22. PMID 20426405 DOI: 10.1021/Ic100345B  0.336
2010 Infante I, Kovacs A, La Macchia G, Shahi AR, Gibson JK, Gagliardi L. Ionization energies for the actinide mono- and dioxides series, from Th to Cm: theory versus experiment. The Journal of Physical Chemistry. A. 114: 6007-15. PMID 20329784 DOI: 10.1021/Jp1016328  0.321
2010 Sattelberger A, Poineau F, Forster P, Todorova T, Gagliardi L, Czerwinski K. Radioactive electron-rich metal-metal triple bonds: the Tc2X4(PMe3)4 complexes (X=Cl, Br) Nuclear Medicine and Biology. 37: 686. DOI: 10.1016/J.Nucmedbio.2010.04.034  0.36
2010 Nakamura T, Gagliardi L, Abe M. Computational study of the cooperative effects of nitrogen and silicon atoms on the singlet-triplet energy spacing in 1,3-diradicals and the reactivity of their singlet states Journal of Physical Organic Chemistry. 23: 300-307. DOI: 10.1002/Poc.1643  0.341
2009 Huber SM, Moughal Shahi AR, Aquilante F, Cramer CJ, Gagliardi L. What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate. Journal of Chemical Theory and Computation. 5: 2967-76. PMID 26609978 DOI: 10.1021/Ct900282M  0.655
2009 Moughal Shahi AR, Cramer CJ, Gagliardi L. Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons. Physical Chemistry Chemical Physics : Pccp. 11: 10964-72. PMID 19924332 DOI: 10.1039/B912607D  0.514
2009 Riis-Johannessen T, Dalla Favera N, Todorova TK, Huber SM, Gagliardi L, Piguet C. Understanding, controlling and programming cooperativity in self-assembled polynuclear complexes in solution. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 12702-18. PMID 19844923 DOI: 10.1002/Chem.200900904  0.557
2009 Bozoglian F, Romain S, Ertem MZ, Todorova TK, Sens C, Mola J, Rodríguez M, Romero I, Benet-Buchholz J, Fontrodona X, Cramer CJ, Gagliardi L, Llobet A. The Ru-Hbpp water oxidation catalyst. Journal of the American Chemical Society. 131: 15176-87. PMID 19791789 DOI: 10.1021/Ja9036127  0.501
2009 Jones C, Schulten C, Rose RP, Stasch A, Aldridge S, Woodul WD, Murray KS, Moubaraki B, Brynda M, La Macchia G, Gagliardi L. Amidinato- and guanidinato-cobalt(I) complexes: characterization of exceptionally short Co-Co interactions. Angewandte Chemie (International Ed. in English). 48: 7406-10. PMID 19722244 DOI: 10.1002/Anie.200900780  0.336
2009 Aquilante F, Todorova TK, Gagliardi L, Pedersen TB, Roos BO. Systematic truncation of the virtual space in multiconfigurational perturbation theory. The Journal of Chemical Physics. 131: 034113. PMID 19624187 DOI: 10.1063/1.3157463  0.349
2009 Poineau F, Gagliardi L, Forster PM, Sattelberger AP, Czerwinski KR. Crystal structure of octabromoditechnetate(III) and a multi-configurational quantum chemical study of the delta-->delta* transition in quadruply bonded [M2X8]2- dimers (M = Tc, Re; X = Cl, Br). Dalton Transactions (Cambridge, England : 2003). 5954-9. PMID 19623396 DOI: 10.1039/B902106J  0.356
2009 Wang X, Andrews L, Infante I, Gagliardi L. Matrix infrared spectroscopic and computational investigation of late lanthanide metal hydride species MH(x)(H(2))(y) (M = Tb-Lu, x = 1-4, y = 0-3). The Journal of Physical Chemistry. A. 113: 12566-72. PMID 19601614 DOI: 10.1021/Jp9043754  0.379
2009 Aquilante F, Gagliardi L, Pedersen TB, Lindh R. Atomic Cholesky decompositions: a route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency. The Journal of Chemical Physics. 130: 154107. PMID 19388736 DOI: 10.1063/1.3116784  0.332
2009 Huber SM, Ertem MZ, Aquilante F, Gagliardi L, Tolman WB, Cramer CJ. Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 4886-95. PMID 19322769 DOI: 10.1002/Chem.200802338  0.712
2009 Cho HG, Andrews L, Vlaisavljevich B, Gagliardi L. Infrared spectra of small insertion and methylidene complexes in reactions of laser-ablated nickel atoms with halomethanes Organometallics. 28: 5623-5632. DOI: 10.1021/Om900498M  0.661
2009 Brynda M, Gagliardi L, Roos BO. Analysing the chromium-chromium multiple bonds using multiconfigurational quantum chemistry Chemical Physics Letters. 471: 1-10. DOI: 10.1016/J.Cplett.2009.02.006  0.352
2008 La Macchia G, Infante I, Raab J, Gibson JK, Gagliardi L. A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO(2)0/+/+2. Physical Chemistry Chemical Physics : Pccp. 10: 7278-83. PMID 19060973 DOI: 10.1039/B810744K  0.341
2008 Schultz D, Biaso F, Shahi AR, Geoffroy M, Rissanen K, Gagliardi L, Cramer CJ, Nitschke JR. Helicate extension as a route to molecular wires. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 7180-5. PMID 18613173 DOI: 10.1002/Chem.200800503  0.506
2008 Malmqvist PA, Pierloot K, Shahi AR, Cramer CJ, Gagliardi L. The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems. The Journal of Chemical Physics. 128: 204109. PMID 18513012 DOI: 10.1063/1.2920188  0.522
2008 Matxain JM, Rezabal E, Lopez X, Ugalde JM, Gagliardi L. Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer. The Journal of Chemical Physics. 128: 194315. PMID 18500873 DOI: 10.1063/1.2920480  0.346
2008 Cramer CJ, Gour JR, Kinal A, WÅ‚och M, Piecuch P, Shahi AR, Gagliardi L. Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes. The Journal of Physical Chemistry. A. 112: 3754-67. PMID 18341313 DOI: 10.1021/Jp800627E  0.54
2008 La Macchia G, Gagliardi L, Power PP, Brynda M. Large differences in secondary metal-arene interactions in the transition-metal dimers ArMMAr (Ar = terphenyl; M = Cr, Fe, or Co): implications for Cr-Cr quintuple bonding. Journal of the American Chemical Society. 130: 5104-14. PMID 18335988 DOI: 10.1021/Ja0771890  0.331
2008 Kovács A, Konings RJ, Raab J, Gagliardi L. A theoretical study of AmOn and CmOn (n = 1, 2). Physical Chemistry Chemical Physics : Pccp. 10: 1114-7. PMID 18270612 DOI: 10.1039/B714853D  0.31
2008 Wang X, Andrews L, Gagliardi L. Infrared spectra of ThH2, ThH4, and the hydride bridging ThH4(H2)x (x = 1-4) complexes in solid neon and hydrogen. The Journal of Physical Chemistry. A. 112: 1754-61. PMID 18251527 DOI: 10.1021/Jp710326K  0.353
2008 Balazs G, Cloke FGN, Gagliardi L, Green JC, Harrison A, Hitchcock PB, Shahi ARM, Summerscales OT. A dichromium(II) bis(η8-pentalene) double-sandwich complex with a spin equilibrium: Synthetic, structural, magnetic, and theoretical studies Organometallics. 27: 2013-2020. DOI: 10.1021/Om701153T  0.389
2008 Wang X, Andrews L, Infante I, Gagliardi L. Infrared spectra of the WH4(H2)4 complex in solid hydrogen Journal of the American Chemical Society. 130: 1972-1978. DOI: 10.1021/Ja077322O  0.315
2008 La Macchia G, Gagliardi L, Carlson GS, Jay AN, Davis E, Cramer CJ. Theoretical prediction of linear free energy relationships using proton nucleomers Journal of Physical Organic Chemistry. 21: 136-145. DOI: 10.1002/Poc.1297  0.473
2007 Hong S, Huber SM, Gagliardi L, Cramer CC, Tolman WB. Copper(I)-alpha-ketocarboxylate complexes: characterization and O2 reactions that yield copper-oxygen intermediates capable of hydroxylating arenes. Journal of the American Chemical Society. 129: 14190-2. PMID 17958429 DOI: 10.1021/Ja0760426  0.643
2007 Hutin M, Cramer CJ, Gagliardi L, Shahi AR, Bernardinelli G, Cerny R, Nitschke JR. Self-sorting chiral subcomponent rearrangement during crystallization. Journal of the American Chemical Society. 129: 8774-80. PMID 17592841 DOI: 10.1021/Ja070320J  0.514
2007 Raab J, Lindh RH, Wang X, Andrews L, Gagliardi L. A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H2)6. The Journal of Physical Chemistry. A. 111: 6383-7. PMID 17530832 DOI: 10.1021/Jp0713007  0.344
2007 Ghigo G, Shahi AR, Gagliardi L, Solstad LM, Cramer CJ. Quantum chemical characterization of low-energy states of calicene in the gas phase and in solution. The Journal of Organic Chemistry. 72: 2823-31. PMID 17371070 DOI: 10.1021/Jo062420Y  0.52
2007 Roos BO, Borin AC, Gagliardi L. Reaching the maximum multiplicity of the covalent chemical bond. Angewandte Chemie (International Ed. in English). 46: 1469-72. PMID 17225237 DOI: 10.1002/Anie.200603600  0.335
2007 Cramer CJ, Kinal A, Włoch M, Piecuch P, Gagliardi L. Erratum: Theoretical character-ization of end-on and side-on peroxide coordination in ligated Cu2O2 models (Journal of Physical Chemistry A (2006) 110A (11557-11568)) Journal of Physical Chemistry A. 111. DOI: 10.1021/Jp0731295  0.427
2007 Cramer CJ, Włoch M, Piecuch P, Puzzarini C, Gagliardi L. Erratum: Theoretical models on the Cu2O2 torture track: Mechanistic implications for oxytyrosinase and small-molecule analogues (Journal of Physical Chemistry A (2006) 110A (1991-2004)) Journal of Physical Chemistry A. 111. DOI: 10.1021/Jp073128C  0.427
2007 Gaenko AV, Devarajan A, Gagliardi L, Lindh R, Orlandi G. Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline Theoretical Chemistry Accounts. 118: 271-279. DOI: 10.1007/S00214-007-0319-1  0.351
2007 Gagliardi L. Transition metal and actinide containing systems studied with multiconfigurational quantum chemical methods Reviews in Computational Chemistry. 25: 249-284. DOI: 10.1002/9780470189078.Ch6  0.333
2006 Roos BO, Malmqvist PA, Gagliardi L. Exploring the actinide-actinide bond: theoretical studies of the chemical bond in Ac2, Th2, Pa2, and U2. Journal of the American Chemical Society. 128: 17000-6. PMID 17177451 DOI: 10.1021/Ja066615Z  0.31
2006 Gagliardi L, Cramer CJ. Quantum chemical characterization of the bonding of N-heterocyclic carbenes to Cp2MI compounds [M = Ce(III), U(III)]. Inorganic Chemistry. 45: 9442-7. PMID 17083245 DOI: 10.1021/Ic061306V  0.529
2006 Cramer CJ, Kinal A, WÅ‚och M, Piecuch P, Gagliardi L. Theoretical characterization of end-on and side-on peroxide coordination in ligated Cu2O2 models. The Journal of Physical Chemistry. A. 110: 11557-68. PMID 17020270 DOI: 10.1021/Jp064232H  0.523
2006 Pigliucci A, Nikolov P, Rehaman A, Gagliardi L, Cramer CJ, Vauthey E. Early excited state dynamics of 6-styryl-substituted pyrylium salts exhibiting dual fluorescence. The Journal of Physical Chemistry. A. 110: 9988-94. PMID 16913670 DOI: 10.1021/Jp063214X  0.457
2006 Brynda M, Gagliardi L, Widmark PO, Power PP, Roos BO. A quantum chemical study of the quintuple bond between two chromium centers in [PhCrCrPh]: trans-bent versus linear geometry. Angewandte Chemie (International Ed. in English). 45: 3804-7. PMID 16671122 DOI: 10.1002/Anie.200600110  0.329
2006 Ogden JS, Dyke JM, Levason W, Ferrante F, Gagliardi L. The characterisation of molecular alkali-metal azides. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 3580-6. PMID 16491492 DOI: 10.1002/Chem.200501101  0.382
2006 Cramer CJ, WÅ‚och M, Piecuch P, Puzzarini C, Gagliardi L. Theoretical models on the Cu2O2 torture track: mechanistic implications for oxytyrosinase and small-molecule analogues. The Journal of Physical Chemistry. A. 110: 1991-2004. PMID 16451035 DOI: 10.1021/Jp056791E  0.559
2006 Gagliardi L. Prediction of new inorganic molecules with quantum chemical methods Theoretical Chemistry Accounts. 116: 307-315. DOI: 10.1007/S00214-005-0031-Y  0.349
2006 La Macchia G, Brynda M, Gagliardi L. Quantum chemical calculations predict the diphenyl diuranium compound [PhUUPh] to have a stable 1Ag ground state Angewandte Chemie - International Edition. 45: 6210-6213. DOI: 10.1002/Anie.200602280  0.327
2005 Ferrante F, Gagliardi L, Bursten BE, Sattelberger AP. Multiconfigurational theoretical study of the octamethyldimetalates of Cr(II), Mo(II), W(II), and Re(III): revisiting the correlation between the M-M bond length and the delta --> delta* transition energy. Inorganic Chemistry. 44: 8476-80. PMID 16270986 DOI: 10.1021/Ic050406I  0.374
2005 Hagberg D, Karlström G, Roos BO, Gagliardi L. The coordination of uranyl in water: a combined quantum chemical and molecular simulation study. Journal of the American Chemical Society. 127: 14250-6. PMID 16218619 DOI: 10.1021/Ja0526719  0.313
2005 Kinsinger CR, Gherman BF, Gagliardi L, Cramer CJ. How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 10: 778-89. PMID 16187071 DOI: 10.1007/S00775-005-0026-0  0.484
2005 Gagliardi L, Pyykkö P, Roos BO. A very short uranium-uranium bond: the predicted metastable U(2)2+. Physical Chemistry Chemical Physics : Pccp. 7: 2415-7. PMID 15962023 DOI: 10.1039/B505593H  0.348
2005 Paulovic J, Gagliardi L, Dyke JM, Hirao K. A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms. The Journal of Chemical Physics. 122: 144317. PMID 15847532 DOI: 10.1063/1.1879832  0.323
2005 Gagliardi L, Roos BO. Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond. Nature. 433: 848-51. PMID 15729337 DOI: 10.1038/Nature03249  0.36
2005 Gagliardi L, Heaven MC, Krogh JW, Roos BO. The electronic spectrum of the UO2 molecule. Journal of the American Chemical Society. 127: 86-91. PMID 15631457 DOI: 10.1021/Ja044940L  0.33
2005 Gagliardi L. Metal-polyhydride molecules are compact inside a fullerene cage Journal of Chemical Theory and Computation. 1: 1172-1175. DOI: 10.1021/Ct0501856  0.355
2005 Ghigo G, Ciofalo M, Gagliardi L, La Manna G, Cramer CJ. The electronic spectra of 2-(2′-hydroxybenzoyl)pyrrole and 2-(2′-methoxybenzoyl)pyrrole: a theoretical study Journal of Physical Organic Chemistry. 18: 1099-1106. DOI: 10.1002/Poc.972  0.505
2004 Paulovic J, Gagliardi L, Dyke JM, Hirao K. The gas-phase chemiionization reaction between samarium and oxygen atoms: a theoretical study. The Journal of Chemical Physics. 120: 9998-10001. PMID 15268019 DOI: 10.1063/1.1730034  0.345
2004 Gagliardi L, Pyykkö P. Study of the MAu6 (M = Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold Physical Chemistry Chemical Physics. 6: 2904-2906. DOI: 10.1039/B404255G  0.317
2004 Gagliardi L, Pyykkö P. How many hydrogen atoms can be bound to a metal? Predicted MH12 species Journal of the American Chemical Society. 126: 15014-15015. DOI: 10.1021/Ja045991L  0.331
2004 Gagliardi L, Orlandi G, Bernardi F, Cembran A, Garavelli M. A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization Theoretical Chemistry Accounts. 111: 363-372. DOI: 10.1007/S00214-003-0528-1  0.312
2004 Gagliardi L. Relativistic Electronic Structure Theory. Part 1. Fundamentals. By Peter Schwerdtfeger. Angewandte Chemie. 43: 2599-2600. DOI: 10.1002/Anie.200385079  0.32
2004 Gagliardi L, Pyykkö P. Theoretical search for very short metal-actinide bonds: NUIr and isoelectronic systems Angewandte Chemie - International Edition. 43: 1573-1576. DOI: 10.1002/Anie.200353261  0.332
2004 Gagliardi L. Relativistic Electronic Structure Theory. Part 1. Fundamentals. Herausgegeben von Peter Schwerdtfeger. Angewandte Chemie. 116: 2651-2651. DOI: 10.1002/Ange.200385079  0.32
2003 Gagliardi L, La Manna G, Roos BO. On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt. Faraday Discussions. 124: 63-8; discussion 85-. PMID 14527210 DOI: 10.1039/B211224H  0.322
2003 Roos BO, Widmark PO, Gagliardi L. The ground state and electronic spectrum of CUO: a mystery. Faraday Discussions. 124: 57-62; discussion 85. PMID 14527209 DOI: 10.1039/B211646B  0.326
2003 Gagliardi L, Roos BO. The electronic spectrum of Re2Cl8 2-: a theoretical study. Inorganic Chemistry. 42: 1599-603. PMID 12611528 DOI: 10.1021/Ic0261068  0.397
2003 Gagliardi L. When does gold behave as a halogen? Predicted uranium tetraauride and other MAu4 tetrahedral species, (M = Ti, Zr, Hf, Th) Journal of the American Chemical Society. 125: 7504-7505. DOI: 10.1021/Ja035385A  0.321
2003 Gagliardi L, Pyykkö P. Cesium and barium as honorary d elements: CsN7Ba as an example Theoretical Chemistry Accounts. 110: 205-210. DOI: 10.1007/S00214-003-0485-8  0.369
2002 Gagliardi L. New group 2 chemistry: A multiple barium-nitrogen bond in the CsNBa molecule Journal of the American Chemical Society. 124: 8757-8761. PMID 12121121 DOI: 10.1021/Ja0260216  0.374
2002 Gagliardi L, Roos BO. Coordination of the neptunyl ion with carbonate ions and water: a theoretical study. Inorganic Chemistry. 41: 1315-9. PMID 11874370 DOI: 10.1021/Ic011076E  0.356
2002 Gagliardi L, Orlandi G, Molina V, Malmqvist PA, Roos B. Theoretical study of the lowest 1BU states of trans-stilbene Journal of Physical Chemistry A. 106: 7355-7361. DOI: 10.1021/Jp0256138  0.316
2002 Gagliardi L, Pyykkö P. η5-N5--metal-η7- N73-: A new class of compounds Journal of Physical Chemistry A. 106: 4690-4694. DOI: 10.1021/Jp0155821  0.305
2001 Gagliardi L, Grenthe I, Roos BO. A theoretical study of the structure of tricarbonatodioxouranate. Inorganic Chemistry. 40: 2976-8. PMID 11399163 DOI: 10.1021/Ic001355M  0.354
2001 Gagliardi L, Roos BO, Malmqvist PA, Dyke JM. On the electronic structure of the UO2 molecule Journal of Physical Chemistry A. 105: 10602-10606. DOI: 10.1021/Jp012888Z  0.345
2001 Gagliardi L, Schimmelpfennig B, Maron L, Wahlgren U, Willetts A. Spin–orbit coupling within a two-component density functional theory approach: theory, implementation and first applications Chemical Physics Letters. 344: 207-212. DOI: 10.1016/S0009-2614(01)00761-8  0.344
2000 Willetts A, Gagliardi L, Ioannou AG, Simper AM, Skylaris CK, Spencer S, Handy NC. MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry International Reviews in Physical Chemistry. 19: 327-362. DOI: 10.1080/01442350050034162  0.527
2000 Gagliardi L, Willetts A. A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution Molecular Physics. 98: 1803-1809. DOI: 10.1080/00268970009483384  0.327
2000 Gagliardi L, Skylaris C, Willetts A, Dyke JM, Barone V. A density functional study of thorium tetrahalides Physical Chemistry Chemical Physics. 2: 3111-3114. DOI: 10.1039/B001447H  0.312
2000 Gagliardi L, Handy NC, Skylaris CK, Willetts A. A theoretical study of plutonium diketone complexes for solvent extraction Chemical Physics. 252: 47-55. DOI: 10.1016/S0301-0104(99)00359-6  0.519
2000 Skylaris CK, Gagliardi L, Handy NC, Ioannou AG, Spencer S, Willetts A. On the resolution of identity Coulomb energy approximation in density functional theory Journal of Molecular Structure: Theochem. 501: 229-239. DOI: 10.1016/S0166-1280(99)00434-0  0.529
2000 Gagliardi L, Roos BO. Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study Chemical Physics Letters. 331: 229-234. DOI: 10.1016/S0009-2614(00)01218-5  0.351
2000 Gagliardi L, Evangelisti S, Barone V, Roos BO. On the dissociation of N6 into 3 N2 molecules Chemical Physics Letters. 320: 518-522. DOI: 10.1016/S0009-2614(00)00281-5  0.308
2000 Gagliardi L, Evangelisti S, Bernhardsson A, Lindh R, Roos BO. Dissociation Reaction of N8 Azapentalene to 4N2: A Theoretical Study International Journal of Quantum Chemistry. 77: 311-315. DOI: 10.1002/(Sici)1097-461X(2000)77:1<311::Aid-Qua29>3.0.Co;2-L  0.322
1999 Spencer S, Gagliardi L, Handy NC, Ioannou AG, Skylaris C, Willetts A, Simper AM. Hydration of UO22+ and PuO22+ Journal of Physical Chemistry A. 103: 1831-1837. DOI: 10.1021/Jp983543S  0.549
1998 Gagliardi L, Willetts A, Skylaris CK, Handy NC, Spencer S, Ioannou AG, Simper AM. A relativistic density functional study on the uranium hexafluoride and plutonium hexafluoride monomer and dimer species Journal of the American Chemical Society. 120: 11727-11731. DOI: 10.1021/Ja9811492  0.541
1998 Skylaris CK, Gagliardi L, Handy NC, Ioannou AG, Spencer S, Willetts A, Simper AM. An efficient method for calculating effective core potential integrals which involve projection operators Chemical Physics Letters. 296: 445-451. DOI: 10.1016/S0009-2614(98)01077-X  0.509
1998 Gagliardi L, Handy NC, Ioannou AG, Skylaris CK, Spencer S, Willetts A, Simper AM. A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations Chemical Physics Letters. 283: 187-193. DOI: 10.1016/S0009-2614(97)01346-8  0.508
1997 Gagliardi L, Bendazzoli GL, Evangelisti S. A full configuration interaction study of the low-lying states of the BH molecule Molecular Physics. 91: 861-871. DOI: 10.1080/002689797170969  0.601
1997 Gagliardi L, Evangelisti S, Widmark PO, Roos BO. A theoretical study of the N8 cubane to N8 pentalene isomerization reaction Theoretical Chemistry Accounts. 97: 136-142. DOI: 10.1007/S002140050246  0.358
1997 Gagliardi L, Bendazzoli GL, Evangelisti S. Direct-List Algorithm for Configuration Interaction Calculations Journal of Computational Chemistry. 18: 1329-1343. DOI: 10.1002/(Sici)1096-987X(199708)18:11<1329::Aid-Jcc1>3.0.Co;2-N  0.564
1996 Evangelisti S, Gagliardi L. A complete active-space self-consistent-field study on cubic N8 Il Nuovo Cimento D. 18: 1395-1405. DOI: 10.1007/Bf02453781  0.311
1995 Evangelisti S, Bendazzoli GL, Gagliardi L. Complete active-space configuration interaction with optimized orbitals: Application to Li2 International Journal of Quantum Chemistry. 55: 277-280. DOI: 10.1002/Qua.560550309  0.59
1994 Evangelisti S, Bendazzoli GL, Gagliardi L. Full configuration interaction calculations on Be2 Chemical Physics. 185: 47-56. DOI: 10.1016/0301-0104(94)00103-0  0.609
1994 Bendazzoli GL, Evangelisti S, Gagliardi L. Full configuration interaction study of the ground state of closed-shell cyclicPPP polyenes International Journal of Quantum Chemistry. 51: 13-25. DOI: 10.1002/Qua.560510104  0.603
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