Theoretical prediction of Zirconium Titanate structures

ORTIZ, FILIBERTO; Torres, Jose Gilberto Torres; Godavarthi, Srinivas; González, Claudia Guadalupe Espinosa; Quintal, Miguel Eduardo Cifuentes; Badal-Torres, Lenin

doi:10.1021/scimeetings.3c00770

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“…GLOMOS identifies and discriminates the equivalent configurations via the ultrafast shape-recognition algorithm with mass ponderation (USRAMP) proposed by Chen et al [ 30 ]. A modified and open version of USRAMP is available in the Python package index (PyPI) repository [ 31 ].…”

Section: Methodology and Computational Detailsmentioning

confidence: 99%

Structural and optical properties of the Ag _n –tyrosine complexes ( n = 3−12): a density functional theory study

Balan,

Morato-Márquez,

Torres-Torres

et al. 2023

R. Soc. open sci.

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We study the optical properties of Ag n ( n = 3–12) neutral clusters and their coordination with a tyrosine (Tyr) molecule. A global search strategy coupled with density functional theory (DFT) computations explored the potential energy surface. Adsorption energy calculations predicted that Tyr coordination stabilizes the metal clusters, favouring the Ag n −Tyr complexes with an even number of silver atoms. For the Ag n low-lying isomers, the general shape and the major transitions of the calculated time dependent-DFT (TD-DFT) absorption spectra align with those of previous reports measured in an argon environment. We use the analysis of non-covalent interactions to identify the specific interactions between each silver cluster and functional groups of Tyr. The TD-DFT absorption spectra for the Ag n −Tyr complexes showed that Tyr significantly modifies the optical properties of the coordinated silver clusters and affects the smaller systems to a greater extent. The optical absorption results of the bare Ag n clusters and the Ag n −Tyr complexes are compared and discussed in detail.

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Section: Methodology and Computational Detailsmentioning

confidence: 99%

Structural and optical properties of the Ag _n –tyrosine complexes ( n = 3−12): a density functional theory study

Balan,

Morato-Márquez,

Torres-Torres

et al. 2023

R. Soc. open sci.

View full text Add to dashboard Cite

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Theoretical prediction of Zirconium Titanate structures

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Structural and optical properties of the Ag _n –tyrosine complexes ( n = 3−12): a density functional theory study

Structural and optical properties of the Ag _n –tyrosine complexes ( n = 3−12): a density functional theory study

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Theoretical prediction of Zirconium Titanate structures

Cited by 1 publication

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Structural and optical properties of the Ag n –tyrosine complexes ( n = 3−12): a density functional theory study

Structural and optical properties of the Ag n –tyrosine complexes ( n = 3−12): a density functional theory study

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Structural and optical properties of the Ag _n –tyrosine complexes ( n = 3−12): a density functional theory study

Structural and optical properties of the Ag _n –tyrosine complexes ( n = 3−12): a density functional theory study