Peralta JE - Search Results

1

Density Matrix Implementation of the Fermi-Löwdin Orbital Self-Interaction Correction Method.

Melo JI, Pederson MR, Peralta JE. Melo JI, et al. Among authors: peralta je. J Phys Chem A. 2023 Jan 19;127(2):527-534. doi: 10.1021/acs.jpca.2c07646. J Phys Chem A. 2023. PMID: 36598275

2

Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation.

Melo JI, Ruiz de Azúa MC, Peralta JE, Scuseria GE. Melo JI, et al. Among authors: peralta je. J Chem Phys. 2005 Nov 22;123(20):204112. doi: 10.1063/1.2133730. J Chem Phys. 2005. PMID: 16351245

3

Magnetic exchange couplings from noncollinear perturbation theory: dinuclear CuII complexes.

Phillips JJ, Peralta JE. Phillips JJ, et al. Among authors: peralta je. J Phys Chem A. 2014 Aug 7;118(31):5841-7. doi: 10.1021/jp411577a. Epub 2014 Mar 4. J Phys Chem A. 2014. PMID: 24552464

4

Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals.

Peralta JE, Melo JI. Peralta JE, et al. J Chem Theory Comput. 2010 Jun 8;6(6):1894-9. doi: 10.1021/ct100104v. Epub 2010 May 6. J Chem Theory Comput. 2010. PMID: 26615848

5

Magnetic Properties of Mononuclear Co(II) Complexes with Carborane Ligands.

Alcoba DR, Oña OB, Massaccesi GE, Torre A, Lain L, Melo JI, Peralta JE, Oliva-Enrich JM. Alcoba DR, et al. Among authors: peralta je. Inorg Chem. 2018 Jul 2;57(13):7763-7769. doi: 10.1021/acs.inorgchem.8b00815. Epub 2018 Jun 12. Inorg Chem. 2018. PMID: 29894170

6

On the Question of the Total Energy in the Fermi-Löwdin Orbital Self-Interaction Correction Method.

Withanage KPK, Trepte K, Peralta JE, Baruah T, Zope R, Jackson KA. Withanage KPK, et al. Among authors: peralta je. J Chem Theory Comput. 2018 Aug 14;14(8):4122-4128. doi: 10.1021/acs.jctc.8b00344. Epub 2018 Jul 24. J Chem Theory Comput. 2018. PMID: 29986131

7

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings.

Joshi RP, Trepte K, Withanage KPK, Sharkas K, Yamamoto Y, Basurto L, Zope RR, Baruah T, Jackson KA, Peralta JE. Joshi RP, et al. Among authors: peralta je. J Chem Phys. 2018 Oct 28;149(16):164101. doi: 10.1063/1.5050809. J Chem Phys. 2018. PMID: 30384709

8

Shrinking Self-Interaction Errors with the Fermi-Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation.

Sharkas K, Li L, Trepte K, Withanage KPK, Joshi RP, Zope RR, Baruah T, Johnson JK, Jackson KA, Peralta JE. Sharkas K, et al. Among authors: peralta je. J Phys Chem A. 2018 Dec 6;122(48):9307-9315. doi: 10.1021/acs.jpca.8b09940. Epub 2018 Nov 20. J Phys Chem A. 2018. PMID: 30412407

9

Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction.

Trepte K, Schwalbe S, Hahn T, Kortus J, Kao DY, Yamamoto Y, Baruah T, Zope RR, Withanage KPK, Peralta JE, Jackson KA. Trepte K, et al. Among authors: peralta je. J Comput Chem. 2019 Mar 5;40(6):820-825. doi: 10.1002/jcc.25767. Epub 2018 Dec 27. J Comput Chem. 2019. PMID: 30589095

10

Magnetic Properties of Co(II) Complexes with Polyhedral Carborane Ligands.

Oña OB, Alcoba DR, Massaccesi GE, Torre A, Lain L, Melo JI, Oliva-Enrich JM, Peralta JE. Oña OB, et al. Among authors: peralta je. Inorg Chem. 2019 Feb 18;58(4):2550-2557. doi: 10.1021/acs.inorgchem.8b03156. Epub 2019 Jan 29. Inorg Chem. 2019. PMID: 30694654

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