个人简介

2001: Visiting Professor University of Lund 2003: Visiting Professor University of Tokyo 2004: Annual Medal of the International Academy of Quantum Molecular Science

研究领域

Chemical Physics/Chemical Theory & Computation/Inorganic & Organometallic Chemistry/Nanoscience & Materials Chemistry/Energy & Catalysis

We model chemical systems containing metals and devote special attention to metal-metal multiple bonds and compounds containing lanthanides and actinides. We are interested in ground-state and excited-state properties in the gas phase, noble gas matrices, and liquid solution. To ensure high accuracy, we employ state-of-the-art quantum chemical methods that properly treat electron-correlation effects and also relativistic effects, the latter being very important for heavier metals. We use theory to design new molecules that have interesting properties as materials, e.g., novel metal-hydrides and metal-poly-nitrogen clusters. A key portion of our work involves the development of new quantum chemical methods, which we implement in the MOLCAS suite of electronic structure codes.

近期论文

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Attila Kovacs, Rudy J. M. Konings, John K. Gibson, Ivan Infante, and Laura Gagliardi, Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides, Chem. Rev., Article ASAP, Web Publication Date February 13, 2015. DOI:10.1021/ct500426s R. K. Carlson, G. Li Manni, A. L. Sonnenberger, D. G. Truhlar, and L. Gagliardi, Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics, J. Chem. Theory Comput. 11(1), pp 82-90. Article ASAP, Web Publication Date December 8, 2014. DOI:10.1021/ct5008235 R. Eisenhart, R. Carlson, K. Boyle, L. Gagliardi, C. Lu, Synthesis and Redox Reactivity of a Phosphine-ligated Dichromium Paddlewheel, Inorg. Chim. Acta., 424, 2015 pp 336-344 DOI: 10.1016/j.ica.2014.10.013 D. Semrouni, C. J. Cramer, L. Gagliardi, AMOEBA Force Field Parameterization of the Azabenzenes, Theor. Chem. Acc., in press (2015) DOI: 10.1007/s00214-014-1590-6 S. Odoh, G. Bondarevsky, J. Karpus, Q. Cui, C. He, R. Spezia, L. Gagliardi, UO22+ Uptake by Proteins: Understanding the Binding Features of the Super Uranyl Binding Protein and Design of a Protein with Higher Affinity, J. Am. Chem. Soc., 136 (2014), pp 17484-17494. Article ASAP, Publication Date (Web): November 19, 2014. DOI: 10.1021/ja5087563 C. Hoyer, G. Li Manni, D.G. Truhlar, L. Gagliardi, Controversial electronic structures and energies of Fe2, Fe+2, and Fe-2 resolved by RASPT2 calculations, J. Chem. Phys., 141, 204309, 2014 DOI: 10.1063/1.4901718 S. Odoh, M. W. Deem, L. Gagliardi, Preferential Location of Germanium in the UTL and IPC-2a Zeolites, J. Phys. Chem. C, 118 (46), 2014 pp 26939-26946 DOI: 10.1021/jp510495w L. Luo, L. Balhorn, B. Vlaisavljevich, D. Ma, L. Gagliardi, D. C. Frisbie, Hopping Transport and Rectifying Behavior in Long Donor-Acceptor Molecular Wires, J. Phys. Chem. C, 118 (46), 2014 pp 26485-26497 DOI: 10.1021/jp507044nj N. Planas, J. E. Mondloch, S. Tussupbayev, J. Borycz, L. Gagliardi, J. T. Hupp, O. K. Farha, C. J. Cramer, Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000, J. Phys. Chem. Lett., 5, 2014 pp 3716–3723 DOI: 10.1021/jz501899j T. K. Ronson, A. B. League, L. Gagliardi, C. J. Cramer, J. R. Nitschke, Pyrene-Edged FeII4L6 Cages Adaptively Reconfigure during Guest Binding, J. Am. Chem. Soc. 136, 2014 pp 15615-15624 DOI: 10.1021/ja507617h P. Miro, B. Vlaisavljevich, A. Dzubak, S. Hu., P.C. Burns, C.J. Cramer, R. Spezia, and L. Gagliardi, Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications, J. Phys. Chem. C, 118 (42) 2014 pp 24730–24740 DOI: 10.1021/jp504147s C.E. Hoyer, X. Xu, D. Ma, L. Gagliardi, and D. G. Truhlar, Diabatization Based on the Dipole and Quadrupole: The DQ Method, J. Chem. Phys., 141, 114104, 2014 DOI: http://dx.doi.org/10.1063/1.4894472 G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and L. Gagliardi, Multi-Configuration Pair-Density Functional Theory, J. Chem. Theory Comput., 10 (9), 2014 pp 3669-3690 DOI: 10.1021/ct500483t N. H. Anderson, S. O. Odoh, Y. Yao, U. J. Williams, B. A. Schaefer, J. J. Kiernicki, A. J. Lewis, M. D. Goshert, P. E. Fanwick, E. J. Schelter, J. R. Walensky, L. Gagliardi, and S. C. Bart, Harnessing redox activity for the formation of uranium tris(imido) compounds, Nature Chemistry, 6, 2014 pp 919-916 DOI: 10.1038/nchem.2009 E. D. Bloch, M. R. Hudson, J. A. Mason, S. Chavan, V. Crocellà, J. D. Howe, K. Lee, A. L. Dzubak, W. L. Queen, J. M. Zadrozny, S. J. Geier, L.-C. Lin, L. Gagliardi, B. Smit, J. B. Neaton, S. Bordiga, C. M. Brown, and J. R. Long, Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations, J. Am. Chem. Soc., 136 (30), 2014 pp 10752–10761 DOI: 10.1021/ja505318p J. E. Mondloch, M.J. Katz, N. Planas, D. Semrouni, L. Gagliardi, J. Hupp, and O. K. Farha, Are Zr6-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse, Chem. Commun., 50, 2014 pp 8944-8946 DOI: 10.1039/C4CC02401J L. Gagliardi and E. Solomon, Preface for the Forum on Insights into Spectroscopy and Reactivity from Electronic Structure Theory, Inorg. Chem., 53 (13), 2014 pp 6357–6360 DOI: 10.1021/ic5013654 L. Andrews, X. Wang, Y. Gong, G. Kushto, B. Vlaisavljevich, and L. Gagliardi, Infrared Spectra and Electronic Structure Calculations for NN Complexes with U, UN, and NUN in Solid Argon, Neon and Nitrogen, J. Phys. Chem., 118 (28), 2014 pp 5289–5303 DOI: 10.1021/jp501637j D. J. Xiao, E. D. Bloch, J. A. Mason, W. L. Queen, M. R. Hudson, N. Planas, J. Borycz, A. L. Dzubak, P. Verma, K. Lee, F. Bonino, V. Crocellà, J. Yano, S. Bordiga, D. G. Truhlar, L. Gagliardi, C. M. Brown, and J. R. Long, Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites, Nature Chemistry, 6, 2014 pp 590-595 DOI: 10.1038/nchem.1956 D. W. Brogden, Y. Turov, M. Nippe, G. Li Manni, E. A. Hillard, R. Clérac, L. Gagliardi, and J. F. Berry, Oxidative Stretching of Metal–Metal Bonds to Their Limits, Inorg. Chem., 53 (9), 2014 pp 4777-4790 DOI: 10.1021/ic5007204