Laura Gagliardi - Selected Publications#

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)

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)

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)

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)

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)

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)

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).

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).

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)

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).

According to google scholar: h-index: 59; h-index since 2013: 45; total number of citations: 11256; citations since 2013: 7155

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