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Classical and Quantum Mechanical Calculations of the Stacking Interaction of NdIII Complexes with Regular and Mismatched DNA Sequences.
Beltrán-Leiva MJ, Fuenzalida-Valdivia I, Cantero-López P, Bulhões-Figueira A, Alzate-Morales J, Páez-Hernández D, Arratia-Pérez R. Beltrán-Leiva MJ, et al. J Phys Chem B. 2019 Apr 18;123(15):3219-3231. doi: 10.1021/acs.jpcb.9b00703. Epub 2019 Apr 4. J Phys Chem B. 2019. PMID: 30925049
To understand the binding to regular and mismatched DNA sequences as well as to determine the effect of the intercalation on the spectroscopic properties of the complexes, a complete theoretical study going from classical to relativistic quantum mechanics calculations has been pe …
To understand the binding to regular and mismatched DNA sequences as well as to determine the effect of the intercalation on the spectroscop …
A theoretical chemistry-based strategy for the rational design of new luminescent lanthanide complexes: an approach from a multireference SOC-NEVPT2 method.
Cantero-López P, Santoyo-Flores J, Vega A, Carreño A, Fuentes JA, Ramirez-Osorio A, Ortiz A, Illicachi LA, Sánchez J, Olea AF, Páez-Hernández D. Cantero-López P, et al. Dalton Trans. 2021 Oct 5;50(38):13561-13571. doi: 10.1039/d1dt02037d. Dalton Trans. 2021. PMID: 34514486
In this work, we have used this strategy to predict luminescence in a family of compounds of the Eu(R-phen)(BTA)3 type where R-phen = 5-methyl-1,10-phenanthroline (Me-phen), 5-nitro-1,10-71 phenanthroline (Nitro-phen), 4,5-diazafluoren-9-one (One-phen), or 5,6-epoxy …
In this work, we have used this strategy to predict luminescence in a family of compounds of the Eu(R-phen)(BTA)3 type where R …
New Cationic fac-[Re(CO)3(deeb)B2]+ Complex, Where B2 Is a Benzimidazole Derivative, as a Potential New Luminescent Dye for Proteins Separated by SDS-PAGE.
Carreño A, Gacitúa M, Solis-Céspedes E, Páez-Hernández D, Swords WB, Meyer GJ, Preite MD, Chávez I, Vega A, Fuentes JA. Carreño A, et al. Front Chem. 2021 Mar 25;9:647816. doi: 10.3389/fchem.2021.647816. eCollection 2021. Front Chem. 2021. PMID: 33842435 Free PMC article.
We also performed relativistic theoretical calculations using the B3LYP/TZ2P level of theory and R-TDDFT within a dielectric continuum model (COSMO) to better understand electronic transitions and optical properties. ...
We also performed relativistic theoretical calculations using the B3LYP/TZ2P level of theory and R-TDDFT within a dielectric continuu …
Covalent lanthanide(III) macrocyclic complexes: the bonding nature and optical properties of a promising single antenna molecule.
Rabanal-León WA, Páez-Hernández D, Arratia-Pérez R. Rabanal-León WA, et al. Phys Chem Chem Phys. 2014 Dec 21;16(47):25978-88. doi: 10.1039/c4cp03882g. Epub 2014 Oct 30. Phys Chem Chem Phys. 2014. PMID: 25357209
This systematic study has been performed in the framework of the Relativistic Density Functional Theory (R-DFT) and also using a multi-reference approach via the Complete Active Space (CAS) wavefunction treatment with the aim of analyzing their ground state and excited sta …
This systematic study has been performed in the framework of the Relativistic Density Functional Theory (R-DFT) and also using a mult …
Predominance zone diagrams and their application to solvent extraction techniques.
Páez-Hernández ME, Ramírez MT, Rojas-Hernández A. Páez-Hernández ME, et al. Talanta. 2000 Jan 24;51(1):107-21. Talanta. 2000. PMID: 18967843
With the generalized species and equilibria method (GSEM) it is possible to elaborate Predominance zone diagrams for extraction (PZDE) in proper spaces and with parameters strictly related to these processes such as pH and the volume ratio, r. Therefore, using the GSEM, PZ …
With the generalized species and equilibria method (GSEM) it is possible to elaborate Predominance zone diagrams for extraction (PZDE) in pr …