Laura Gagliardi - Publications

Affiliations: 
Chemistry University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Computational Chemistry; Physical Chemistry; Inorganic Chemistry; Materials Chemistry
Website:
http://www.chem.umn.edu/directory/faculty.lasso?serial=2990

245 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
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  0.96
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  0.84
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  0.84
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  0.84
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  0.84
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  0.96
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  0.68
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  0.84
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  0.84
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  0.84
2019 Ess D, Gagliardi L, Hammes-Schiffer S. Introduction: Computational Design of Catalysts from Molecules to Materials. Chemical Reviews. 119: 6507-6508. PMID 31185720 DOI: 10.1021/acs.chemrev.9b00296  0.48
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  0.4
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  0.68
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  0.68
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  0.8
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  0.96
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  0.84
2019 Aubrey ML, Kapelewski MT, Melville JF, Oktawiec J, Presti D, Gagliardi L, Long JR. Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)] by Gas Adsorption. Journal of the American Chemical Society. PMID 30827099 DOI: 10.1021/jacs.9b00654  0.32
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  0.84
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  0.84
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  0.84
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  0.84
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  0.56
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  0.84
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  0.84
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  0.68
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  0.96
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  0.96
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  0.96
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  0.84
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  0.84
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  0.84
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  0.84
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  0.84
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  0.68
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  0.84
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  0.84
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  0.84
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  0.84
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  0.84
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  0.84
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  0.8
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  0.96
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  0.84
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  0.96
2018 Yang B, Gagliardi L, Truhlar DG. Transition states of spin-forbidden reactions. Physical Chemistry Chemical Physics : Pccp. PMID 29355254 DOI: 10.1039/c7cp07227a  0.84
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  0.84
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  0.84
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  0.96
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  0.84
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  0.64
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  0.84
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  0.84
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  0.84
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  0.84
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  0.76
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  0.68
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  0.36
2017 Carraro F, Chapman K, Chen Z, Dincă M, Easun T, Eddaoudi M, Farha O, Forgan R, Gagliardi L, Haase F, Harris D, Kitagawa S, Knichal J, Lamberti C, Lee JM, et al. Catalysis in MOFs: general discussion. Faraday Discussions. PMID 28832064 DOI: 10.1039/c7fd90046e  0.32
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  0.96
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  0.72
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  0.72
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  0.96
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  0.96
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  0.84
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  0.96
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  0.96
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  0.96
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  0.96
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  0.84
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  0.96
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  0.96
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  0.84
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  0.84
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  0.84
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  0.88
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  0.88
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  0.84
2016 Kusler K, Odoh SO, Silakov A, Poyton MF, Pullanchery S, Cremer PS, Gagliardi L. What Is the Preferred Conformation of Phosphatidylserine-Copper(II) Complexes? A Combined Theoretical and Experimental Investigation. The Journal of Physical Chemistry. B. PMID 27957849 DOI: 10.1021/acs.jpcb.6b10675  0.88
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  0.96
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  0.96
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  0.96
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  0.96
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  0.84
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  0.96
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  0.84
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  0.96
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  0.96
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  0.96
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  0.96
2016 Odoh SO, Shamblin J, Colla CA, Hickam S, Lobeck HL, Lopez RA, Olds T, Szymanowski JE, Sigmon GE, Neuefeind J, Casey WH, Lang M, Gagliardi L, Burns PC. Structure and Reactivity of X-ray Amorphous Uranyl Peroxide, U2O7. Inorganic Chemistry. PMID 26974702 DOI: 10.1021/acs.inorgchem.6b00017  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.88
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  0.96
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  0.84
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  0.84
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  0.84
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  0.84
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  0.96
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  0.88
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  0.96
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  0.88
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  0.96
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  0.96
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  0.96
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  0.88
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  0.84
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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. DOI: 10.1021/acs.jctc.5b00412  0.96
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  0.96
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  0.96
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  0.96
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  0.72
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  0.96
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  0.96
2014 Odoh SO, Bondarevsky GD, Karpus J, Cui Q, He C, Spezia R, Gagliardi L. UO₂²⁺ uptake by proteins: understanding the binding features of the super uranyl binding protein and design of a protein with higher affinity. Journal of the American Chemical Society. 136: 17484-94. PMID 25411020 DOI: 10.1021/ja5087563  0.96
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  0.96
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  0.96
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  0.84
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
2014 Hicks J, Hoyer CE, Moubaraki B, Li Manni G, Carter E, Murphy DM, Murray KS, Gagliardi L, Jones C. A two-coordinate manganese(0) complex with an unsupported Mn-Mg bond: allowing access to low coordinate homo- and heterobimetallic compounds. Journal of the American Chemical Society. 136: 5283-6. PMID 24660853 DOI: 10.1021/ja5021348  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
2014 Odoh SO, Deem MW, Gagliardi L. Preferential location of germanium in the UTL and IPC-2a zeolites Journal of Physical Chemistry C. 118: 26939-26946. DOI: 10.1021/jp510495w  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
2014 Gagliardi L. Modeling metal-metal multiple bonds with multireference quantum chemical methods The Chemical Bond: Chemical Bonding Across the Periodic Table. 253-268. DOI: 10.1002/9783527664658.ch9  0.96
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  0.96
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  0.64
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  0.96
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  0.96
2013 Pereira CC, Maurice R, Lucena AF, Hu S, Gonçalves AP, Marçalo J, Gibson JK, Andrews L, Gagliardi L. Thorium and uranium carbide cluster cations in the gas phase: similarities and differences between thorium and uranium. Inorganic Chemistry. 52: 10968-75. PMID 24047411 DOI: 10.1021/ic401058b  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
2013 Li Manni G, Ma D, Aquilante F, Olsen J, Gagliardi L. SplitGAS method for strong correlation and the challenging case of Cr 2 Journal of Chemical Theory and Computation. 9: 3375-3384. DOI: 10.1021/ct400046n  0.96
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  0.96
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  0.96
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  0.96
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  0.96
2012 Wang S, Parker TG, Grant DJ, Diwu J, Alekseev EV, Depmeier W, Gagliardi L, Albrecht-Schmitt TE. Elucidation of tetraboric acid with a new borate fundamental building block in a chiral uranyl fluoroborate. Inorganic Chemistry. 51: 11211-3. PMID 23088377 DOI: 10.1021/ic300741s  0.96
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  0.96
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  0.96
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  0.96
2012 Fohlmeister L, Liu S, Schulten C, Moubaraki B, Stasch A, Cashion JD, Murray KS, Gagliardi L, Jones C. Low-coordinate iron(I) and manganese(I) dimers: kinetic stabilization of an exceptionally short Fe-Fe multiple bond. Angewandte Chemie (International Ed. in English). 51: 8294-8. PMID 22778063 DOI: 10.1002/anie.201203711  0.96
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  0.84
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  0.96
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  0.96
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  0.96
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  0.56
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  0.96
2012 Poineau F, Forster PM, Todorova TK, Gagliardi L, Sattelberger AP, Czerwinski KR. Multi-configurational quantum chemical studies of the Tc2X8(n-) (X = Cl, Br; n = 2, 3) anions. Crystallographic structure of octabromoditechnetate(3-). Dalton Transactions (Cambridge, England : 2003). 41: 2869-72. PMID 22258182 DOI: 10.1039/c2dt11952h  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.44
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  0.96
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  0.96
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  0.96
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  0.96
2011 Ma D, Li Manni G, Gagliardi L. The generalized active space concept in multiconfigurational self-consistent field methods. The Journal of Chemical Physics. 135: 044128. PMID 21806111 DOI: 10.1063/1.3611401  0.96
2011 Wang X, Andrews L, Ma D, Gagliardi L, Gonçalves AP, Pereira CC, Marçalo J, Godart C, Villeroy B. Infrared spectra and quantum chemical calculations of the uranium-carbon molecules UC, CUC, UCH, and U(CC)2. The Journal of Chemical Physics. 134: 244313. PMID 21721636 DOI: 10.1063/1.3602325  0.96
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  0.96
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  0.96
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  0.64
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  0.96
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  0.96
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  0.96
2011 Gagliardi L. The study of actinide chemistry with multiconfigurational quantum chemical methods International Journal of Quantum Chemistry. 111: 3302-3306. DOI: 10.1002/qua.22992  0.96
2011 Gagliardi L. Development of novel force fields for modeling CO2 capture in metal-organic frameworks Acs National Meeting Book of Abstracts 0.96
2010 Beuchat C, Hagberg D, Spezia R, Gagliardi L. Hydration of lanthanide chloride salts: a quantum chemical and classical molecular dynamics simulation study. The Journal of Physical Chemistry. B. 114: 15590-7. PMID 21053931 DOI: 10.1021/jp105590h  0.48
2010 Briggs BN, McMillin DR, Todorova TK, Gagliardi L, Poineau F, Czerwinski KR, Sattelberger AP. First emission studies of Tc2X8(2-) systems (X = Cl, Br). Dalton Transactions (Cambridge, England : 2003). 39: 11322-4. PMID 21042603 DOI: 10.1039/c0dt00751j  0.96
2010 Ricks AM, Gagliardi L, Duncan MA. Infrared spectroscopy of extreme coordination: the carbonyls of U(+) and UO(2)(+). Journal of the American Chemical Society. 132: 15905-7. PMID 20968280 DOI: 10.1021/ja1077365  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.52
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  0.96
2010 Daly SR, Piccoli PM, Schultz AJ, Todorova TK, Gagliardi L, Girolami GS. Synthesis and properties of a fifteen-coordinate complex: the thorium aminodiboranate [Th(H3BNMe2BH3)4]. Angewandte Chemie (International Ed. in English). 49: 3379-81. PMID 20301151 DOI: 10.1002/anie.200905797  0.96
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  0.96
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  0.96
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  0.64
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  0.96
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  0.96
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  0.96
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  0.96
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  0.64
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  0.96
2009 Infante I, Gagliardi L, Wang X, Andrews L. Binding motifs for lanthanide hydrides: a combined experimental and theoretical study of the MH(x)(H2)(y) species (M = La-Gd; x = 1-4; y = 0-6). The Journal of Physical Chemistry. A. 113: 2446-55. PMID 19281145 DOI: 10.1021/jp8099658  0.96
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  0.96
2008 La Macchia G, Aquilante F, Veryazov V, Roos BO, Gagliardi L. Bond length and bond order in one of the shortest Cr-Cr bonds. Inorganic Chemistry. 47: 11455-7. PMID 19006291 DOI: 10.1021/ic801537w  0.96
2008 Todorova TK, Infante I, Gagliardi L, Dyke JM. Theoretical study of the gas-phase chemiionization reactions La + O and La + O2. The Journal of Physical Chemistry. A. 112: 7825-30. PMID 18671381 DOI: 10.1021/jp804578d  0.96
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  0.96
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  0.96
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  0.56
Show low-probability matches.