Find Research outputs

Search results

• Comment/debate

  Retraction: Pushing single-oxygen-atom-bridged bimetallic systems to the right: A cryptand-encapsulated Co-O-Co unit (Journal of the American Chemical Society (2015) 137:49 (15354-15357) DOI: 10.1021/jacs.5b09827)

  Stauber, J. M., Bloch, E. D., Vogiatzis, K. D., Zheng, S. L., Hadt, R. G., Hayes, D., Chen, L. X., Gagliardi, L., Nocera, D. G. & Cummins, C. C., Apr 8 2020, In: Journal of the American Chemical Society. 142, 14, p. 6834 1 p.

  Research output: Contribution to journal › Comment/debate › peer-review

  Open Access

  • cryptand
  • X ray absorption
  • Magnetism
  • Ligands
  • hydroxide ion
  1 Scopus citations
• Conference contribution

  Development of novel force fields for modeling CO₂ capture in metal-organic frameworks

  Gagliardi, L., 2011, ACS National Meeting Book of Abstracts.

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  • Metal-Organic Frameworks
  • Coulomb interactions
  • Metalorganic frameworks
  • Adsorbates
  • Adsorption
• Editorial

  Introduction: Computational Design of Catalysts from Molecules to Materials

  Ess, D., Gagliardi, L. & Hammes-Schiffer, S., Jun 12 2019, In: Chemical Reviews. 119, 11, p. 6507-6508 2 p.

  Research output: Contribution to journal › Editorial › peer-review

  Open Access
  6 Scopus citations
• Review article

  A decade of dinuclear technetium complexes with multiple metal-metal bonds

  Poineau, F., Forster, P. M., Todorova, T. K., Johnstone, E. V., Kerlin, W. M., Gagliardi, L., Czerwinski, K. R. & Sattelberger, A. P., Sep 1 2014, In: European Journal of Inorganic Chemistry. 2014, 27, p. 4484-4495 12 p.

  Research output: Contribution to journal › Review article › peer-review

  • Technetium
  • Metals
  • Electronic structure
  • Ligands
  • Cesium
  2 Scopus citations

• Beyond Density Functional Theory: The Multiconfigurational Approach to Model Heterogeneous Catalysis

  Gaggioli, C. A., Stoneburner, S. J., Cramer, C. J. & Gagliardi, L., Sep 6 2019, In: ACS Catalysis. 9, 9, p. 8481-8502 22 p.

  Research output: Contribution to journal › Review article › peer-review

  • Catalysis
  • Electronic structure
  • Transition metals
  • Shells (structures)
  • Catalysts
  21 Scopus citations

• Combining Wave Function Methods with Density Functional Theory for Excited States

  Ghosh, S., Verma, P., Cramer, C., Gagliardi, L. & Truhlar, D. G., Aug 8 2018, In: Chemical Reviews. 118, 15, p. 7249-7292 44 p.

  Research output: Contribution to journal › Review article › peer-review

  • Excited states
  • Wave functions
  • Electronic structure
  67 Scopus citations

• OpenMolcas: From Source Code to Insight

  Fdez. Galván, I., Vacher, M., Alavi, A., Angeli, C., Aquilante, F., Autschbach, J., Bao, J. J., Bokarev, S. I., Bogdanov, N. A., Carlson, R. K., Chibotaru, L. F., Creutzberg, J., Dattani, N., Delcey, M. G., Dong, S. S., Dreuw, A., Freitag, L., Frutos, L. M., Gagliardi, L., Gendron, F. & 43 others, Giussani, A., González, L., Grell, G., Guo, M., Hoyer, C. E., Johansson, M., Keller, S., Knecht, S., Kovačević, G., Källman, E., Li Manni, G., Lundberg, M., Ma, Y., Mai, S., Malhado, J. P., Malmqvist, P. Å., Marquetand, P., Mewes, S. A., Norell, J., Olivucci, M., Oppel, M., Phung, Q. M., Pierloot, K., Plasser, F., Reiher, M., Sand, A. M., Schapiro, I., Sharma, P., Stein, C. J., Sørensen, L. K., Truhlar, D. G., Ugandi, M., Ungur, L., Valentini, A., Vancoillie, S., Veryazov, V., Weser, O., Wesołowski, T. A., Widmark, P. O., Wouters, S., Zech, A., Zobel, J. P. & Lindh, R., Nov 12 2019, In: Journal of Chemical Theory and Computation. 15, 11, p. 5925-5964 40 p.

  Research output: Contribution to journal › Review article › peer-review

  • Wave functions
  • Circular Dichroism
  • Potential energy surfaces
  • Computational chemistry
  • platforms
  108 Scopus citations

• Preface for the forum on insights into spectroscopy and reactivity from electronic structure theory

  Gagliardi, L. & Solomon, E. I., Jul 7 2014, In: Inorganic chemistry. 53, 13, p. 6357-6360 4 p.

  Research output: Contribution to journal › Review article › peer-review

• Quantum chemical calculations and experimental investigations of molecular actinide oxides

  Kovács, A., Konings, R. J. M., Gibson, J. K., Infante, I. & Gagliardi, L., Feb 25 2015, In: Chemical Reviews. 115, 4, p. 1725-1759 35 p.

  Research output: Contribution to journal › Review article › peer-review

  • Actinoid Series Elements
  • Oxides
  • Electronic states
  • Vibrational spectra
  • Ground state
  64 Scopus citations

• Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks

  Odoh, S. O., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jun 24 2015, In: Chemical Reviews. 115, 12, p. 6051-6111 61 p.

  Research output: Contribution to journal › Review article › peer-review

  • Metal-Organic Frameworks
  • Metalorganic frameworks
  • Characterization (materials science)
  • Porosity
  • Functional groups
  150 Scopus citations

• The study of actinide chemistry with multiconfigurational quantum chemical methods

  Gagliardi, L., Nov 5 2011, In: International Journal of Quantum Chemistry. 111, 13, p. 3302-3306 5 p.

  Research output: Contribution to journal › Review article › peer-review

  • Actinoid Series Elements
  • chemistry
  • self consistent fields
  • perturbation theory
  10 Scopus citations