Salvador P - Search Results

1

Merging the Energy Decomposition Analysis with the Interacting Quantum Atoms Approach.

Gimferrer M, Danés S, Andrada DM, Salvador P. Gimferrer M, et al. Among authors: salvador p. J Chem Theory Comput. 2023 Jun 27;19(12):3469-3485. doi: 10.1021/acs.jctc.3c00143. Epub 2023 May 29. J Chem Theory Comput. 2023. PMID: 37246911 Free PMC article.

2

Oxidation States from Wave Function Analysis.

Ramos-Cordoba E, Postils V, Salvador P. Ramos-Cordoba E, et al. Among authors: salvador p. J Chem Theory Comput. 2015 Apr 14;11(4):1501-8. doi: 10.1021/ct501088v. J Chem Theory Comput. 2015. PMID: 26574361

3

Characterization and Quantification of Polyradical Character.

Ramos-Cordoba E, Salvador P. Ramos-Cordoba E, et al. Among authors: salvador p. J Chem Theory Comput. 2014 Feb 11;10(2):634-41. doi: 10.1021/ct401009p. J Chem Theory Comput. 2014. PMID: 26580040

4

Toward a Unique Definition of the Local Spin.

Ramos-Cordoba E, Matito E, Mayer I, Salvador P. Ramos-Cordoba E, et al. Among authors: salvador p. J Chem Theory Comput. 2012 Apr 10;8(4):1270-9. doi: 10.1021/ct300050c. Epub 2012 Mar 16. J Chem Theory Comput. 2012. PMID: 26596743

5

Scrutinizing the Noninnocence of Quinone Ligands in Ruthenium Complexes: Insights from Structural, Electronic, Energy, and Effective Oxidation State Analyses.

Skara G, Gimferrer M, De Proft F, Salvador P, Pinter B. Skara G, et al. Among authors: salvador p. Inorg Chem. 2016 Mar 7;55(5):2185-99. doi: 10.1021/acs.inorgchem.5b02543. Epub 2016 Feb 11. Inorg Chem. 2016. PMID: 26866981

6

Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?

Gimferrer M, Comas-Vilà G, Salvador P. Gimferrer M, et al. Among authors: salvador p. Molecules. 2020 Jan 6;25(1):234. doi: 10.3390/molecules25010234. Molecules. 2020. PMID: 31935971 Free PMC article.

7

Beyond the Classical Electron-Sharing and Dative Bond Picture: Case of the Spin-Polarized Bond.

Salvador P, Vos E, Corral I, Andrada DM. Salvador P, et al. Angew Chem Int Ed Engl. 2021 Jan 18;60(3):1498-1502. doi: 10.1002/anie.202010948. Epub 2020 Nov 11. Angew Chem Int Ed Engl. 2021. PMID: 32866305 Free PMC article.

8

Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods.

Gimferrer M, Van der Mynsbrugge J, Bell AT, Salvador P, Head-Gordon M. Gimferrer M, et al. Among authors: salvador p. Inorg Chem. 2020 Oct 19;59(20):15410-15420. doi: 10.1021/acs.inorgchem.0c02405. Epub 2020 Oct 8. Inorg Chem. 2020. PMID: 33030893

9

Origin-Independent Decomposition of the Static Polarizability.

Montilla M, Luis JM, Salvador P. Montilla M, et al. Among authors: salvador p. J Chem Theory Comput. 2021 Feb 9;17(2):1098-1105. doi: 10.1021/acs.jctc.0c00926. Epub 2021 Jan 13. J Chem Theory Comput. 2021. PMID: 33439029

10

Unveiling the Electronic Structure of the Bi(+1)/Bi(+3) Redox Couple on NCN and NNN Pincer Complexes.

Gimferrer M, Danés S, Andrada DM, Salvador P. Gimferrer M, et al. Among authors: salvador p. Inorg Chem. 2021 Dec 6;60(23):17657-17668. doi: 10.1021/acs.inorgchem.1c02252. Epub 2021 Nov 12. Inorg Chem. 2021. PMID: 34766771 Free PMC article.

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