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Dr. Alvaro Posada Amarillas

LWAL5ZK1Z7LOLj@YT7ZYKXC Investigador de Tiempo Completo SNII 2

Departamento de Investigación en Física Campus Hermosillo

Scopus

Publicaciones Listado de las ultimas publicaciones de investigación científica

In-silico optimization of CO₂ adsorption on graphene nanoribbons via heteroatom edge-doping under competitive H2O conditions Computational and Theoretical Chemistry (2026)

Electronic and structural effects of MgO(100) support on CO adsorption in coinage metal hexamers Computational and Theoretical Chemistry (2025)

Pd8 Cluster: Too Small to Melt? A BOMD Study Journal of Physical Chemistry A (2024)

DFT study of small Re-Pt clusters supported on γ-Al2O3 Surface Science (2022)

Molecular dynamics and DFT study of 38-atom coinage metal clusters Computational Materials Science (2022)

Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach Theoretical Chemistry Accounts (2021)

Structure, Energetics, and Thermal Behavior of Bimetallic Re-Pt Clusters Journal of Physical Chemistry A (2021)

Effects of van der Waals interactions on the structure and stability of Cu8-xPdx (x = 0, 4, 8) cluster isomers Materials Today Communications (2021)

Theoretical Investigation of Photoinduced Processes in Subnanometer Oxide-Supported Metal Catalysts Journal of Physical Chemistry C (2021)

Cu-doped KCL unfolded band structure and optical properties studied by DFT calculations Materials (2020)

Theoretical study of both low- and high-temperature γ - Bi 2MoO 6 crystalline phases Theoretical Chemistry Accounts (2020)

1H NMR of paramagnetic Dy3+ complex with DTPA-amide p-xylylene-cyclophane; possible probing action toward D-histidine and histamine Polyhedron (2020)

Effect of substitutional Cu atoms on the electronic and optical properties of KCl: A DFT approach Materials Today Communications (2020)

H2 Adsorption on Cu4-xMx (M = Au, Pt; X = 0-4) Clusters: Similarities and Differences As Predicted by Density Functional Theory Journal of Physical Chemistry C (2019)

CeO2(111) electronic reducibility tuned by ultra-small supported bimetallic Pt-Cu clusters Physical Chemistry Chemical Physics (2019)

TDDFT Study of the Optical Spectra of Free and Supported Binary Coinage Metal Hexamers: Effect of Doping and Support Journal of Physical Chemistry C (2018)

Electronic structure and optical properties of the new β-CdCr2O4 phase Computational Materials Science (2018)

Theoretical investigation of the structures of unsupported 38-atom CuPt clusters European Physical Journal B (2018)

A theoretical study on the geometry and spectroscopic properties of ground-state and local minima isomers of (CuS)n=2-6 clusters Physica E Low Dimensional Systems and Nanostructures (2018)

CO2 adsorption on gas-phase Cu4-:XPtx(x = 0-4) clusters: A DFT study Physical Chemistry Chemical Physics (2018)

Empirical-potential global minima and DFT local minima of trimetallic AglAumPtn (l + m + n = 13, 19, 33, 38) clusters Computational Materials Science (2018)

Synthesis of AucorePdshell Nanoparticles by a Green Chemistry Method and Characterization by HAADF-STEM Imaging Journal of Cluster Science (2017)

Combined DFT and NBO approach to analyze reactivity and stability of (CuS)n (n = 1–12) clusters Computational and Theoretical Chemistry (2017)

2D-3D structural transition in sub-nanometer PtN clusters supported on CeO2(111) Physical Chemistry Chemical Physics (2017)

Experimental and theoretical analyses of ZnO nanoparticles deposited onto single-wall carbon nanotubes Fullerenes Nanotubes and Carbon Nanostructures (2016)