If you made any changes in Pure, your changes will be visible here soon.

Research Output 1993 2019

Filter
Review article
2019

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

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

Research output: Contribution to journalReview article

Catalysis
Density functional theory
Electronic structure
Transition metals
Shells (structures)
2018
27 Citations (Scopus)

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 journalReview article

Wave functions
Excited states
Density functional theory
Electronic structure
2017
34 Citations (Scopus)

Introduction: Carbon Capture and Separation

Vitillo, J. G., Smit, B. & Gagliardi, L., Jul 26 2017, In : Chemical Reviews. 117, 14, p. 9521-9523 3 p.

Research output: Contribution to journalReview article

Carbon capture
Fossil fuels
Costs
10 Citations (Scopus)

Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: Node modification by atomic layer deposition of aluminium

Yang, D., Momeni, M. R., Demir, H., Pahls, D. R., Rimoldi, M., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gates, B. C. & Gagliardi, L., Jan 1 2017, In : Faraday Discussions. 201, p. 195-206 12 p.

Research output: Contribution to journalReview article

Iridium
Atomic layer deposition
atomic layer epitaxy
iridium
Aluminum
2015
50 Citations (Scopus)

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 journalReview article

Actinoid Series Elements
Oxides
Electronic states
Vibrational spectra
Ground state
118 Citations (Scopus)

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

Odoh, S. O., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jan 1 2015, In : Chemical Reviews. 115, 12, p. 6051-6111 61 p.

Research output: Contribution to journalReview article

Porosity
Metals
Adsorbents
Functional groups
Gases
2014
1 Citation (Scopus)

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 journalReview article

Technetium
Metals
Electronic structure
Ligands
Absorption spectra

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 journalReview article

Electronic structure
reactivity
Spectroscopy
electronic structure
spectroscopy
2011
9 Citations (Scopus)

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 journalReview article

Actinoid Series Elements
chemistry
self consistent fields
perturbation theory
2010
19 Citations (Scopus)
Silicon
closing
nitrogen atoms
Energy gap
Nitrogen
2000
12 Citations (Scopus)

MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry

Willetts, A., Gagliardi, L., Ioannou, A. G., Skylaris, C. K., Spencer, S., Handy, N. C. & Simper, A. M., Jan 1 2000, In : International Reviews in Physical Chemistry. 19, 3, p. 327-362 36 p.

Research output: Contribution to journalReview article

Actinoid Series Elements
Quantum chemistry
chemistry
quantum chemistry
Atoms