!!Laura Gagliardi - Selected Publications
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1. A. M. Sand, C. E. Hoyer, K. Sharkes, K. M. Kidder, R. Lindh, D. G. Truhlar, and L. Gagliardi, Analytic Gradients for Complete Active Space Pair-Density Functional Theory, J. Chem. Theory Comput., 14, 126–138 (2018)\\
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2. K. D. Vogiatzis, D. Ma, J. Olsen, L. Gagliardi, and W. A. de Jong, Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations, J. Chem. Phys., 147, 184111 (2017)\\
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3. S. J. Stoneburner, V. Livermore, M. E. McGreal, D. Yu, K. D. Vogiatzis, R. Q. Snurr, and L. Gagliardi, Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation, J. Phys. Chem. C, 121, 10463–10469 (2017)\\
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4. Z. Li, A. W. Peters, V. Bernales, M. A. Ortuño, N. M. Schweitzer, M. R. DeStefano, L. C. Gallington, A. E. Platero-Prats, K. W. Chapman, C. J. Cramer, L. Gagliardi, J. T. Hupp, and O. K. Farha, Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature, ACS Cent. Sci., 3, 31-38 (2017)\\
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5. V. Bernales, A. B. League, Z. Li, N. M. Schweitzer, A. W. Peters, R. K. Carlson, J. T. Hupp, C. J. Cramer, O. K. Farha, and L. Gagliardi, Computationally-Guided Discovery of Catalytic Cobalt-Decorated Metal–Organic Framework for Ethylene Dimerization, J. Phys. Chem. C., 120, 23576-23583 (2016)\\
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6. . F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, I. Fdez. Galvan, N. Ferre, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. Li Manni, H. Lischka, D. Ma, P. Malmqvist, T. Muller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Marti, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata, and R. Lindh, MOLCAS 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table, J. Comput. Chem., (37), 506-541 (2016)\\
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7. J. M. Stauber, E. D. Bloch, K. D. Vogiatzis, S. L. Zheng, R. G. Hadt, D. Hayes, L. X. Chen, L. Gagliardi, D. G. Nocera, C. C. Cummins. Pushing MOM to the right: A cryptand-encapsulated Co-O-Co unit, J. Am. Chem. Soc. 137, 15354 (2015).\\
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8. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, L. Gagliardi. Multi-configuration pair-density functional theory, J. Chem. Theory Comp. 10, 3669 (2014).\\
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9. 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), 24730–24740 (2014)\\
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10. G. Li Manni, D. Ma, F. Aquilante, J. Olsen, L. Gagliardi. The SplitGAS method for strong correlation and the challenging case of Cr2. J. Chem. Theory and Comp. 9, 375 (2013).\\
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According to google scholar: h-index: 59; h-index since 2013: 45; total number of citations: 11256; citations since 2013: 7155