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A first-principles theoretical approach to heterogeneous nanocatalysis.

artículo científico publicado en 2011

An efficient hybrid scheme for time dependent density functional theory

artículo científico publicado en 2020

Analogy between homogeneous and heterogeneous catalysis by subnanometer metal clusters: Ethylene oxidation on Ag trimers supported on MgO(1 0 0)

artículo científico publicado en 2015

Au133(SPh-tBu)52 Nanomolecules: X-ray Crystallography, Optical, Electrochemical, and Theoretical Analysis

artículo científico publicado en 2015

Au21S(SAdm)15: An Anisotropic Gold Nanomolecule. Optical and Photoluminescence Spectroscopy and First-Principles Theoretical Analysis

artículo científico publicado en 2017

Au21S(SAdm)15: Crystal Structure, Mass Spectrometry, Optical Spectroscopy, and First-Principles Theoretical Analysis

Au24(SAdm)16 Nanomolecules: X-ray Crystal Structure, Theoretical Analysis, Adaptability of Adamantane Ligands to Form Au23(SAdm)16 and Au25(SAdm)16, and Its Relation to Au25(SR)18

article

Au279(SR)84: The Smallest Gold Thiolate Nanocrystal That Is Metallic and the Birth of Plasmon

artículo científico publicado en 2018

Bimetallic Ag-Pt sub-nanometer supported clusters as highly efficient and robust oxidation catalysts

artículo científico publicado en 2017

Comment on “(Au–Ag)144(SR)60alloy nanomolecules” by C. Kumara and A. Dass, Nanoscale, 2011,3, 3064

article

Communication: Striking dependence of diffusion kinetics in Ag–Cu nanoalloys upon composition and quantum effects

artículo científico publicado en 2014

Correction to “Magnetic Ordering in Gold Nanoclusters”

artículo científico publicado en 2017

Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18

article

Erratum: "Intense fluorescence of Au20" [J. Chem. Phys. 147, 074301 (2017)].

artículo científico publicado en 2017

Extension of the Time-Dependent Density Functional Complex Polarizability Algorithm to Circular Dichroism: Implementation and Applications to Ag8 and Au38(SC2H4C6H5)24

Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems

artículo científico publicado en 2018

Intense fluorescence of Au20.

artículo científico publicado en 2017

Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18

Magnetic Ordering in Gold Nanoclusters

artículo científico publicado en 2017

Optical Properties of Pt and Ag–Pt Nanoclusters from TDDFT Calculations: Plasmon Suppression by Pt Poisoning

Optical Properties of Silver Nanoshells from Time-Dependent Density Functional Theory Calculations

Optical properties of nanoalloys

artículo científico publicado en 2015

Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties

artículo científico publicado en 2015

Pd doping, conformational, and charge effects on the dichroic response of a monolayer protected Au38(SR)24 nanocluster

Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large-Scale Systems

Principles of Optical Spectroscopy of Aromatic Alloy Nanomolecules: Au36–xAgx(SPh-tBu)24

TDDFT Study of the Optical Spectra of Free and Supported Binary Coinage Metal Hexamers: Effect of Doping and Support

artículo científico publicado en 2018

The Missing Link: Au191(SPh-tBu)66 Janus Nanoparticle with Molecular and Bulk-Metal-like Properties

artículo científico publicado en 2020

The atomistic origin of the extraordinary oxygen reduction activity of Pt3Ni7 fuel cell catalysts.

artículo científico publicado en 2015

Transformation of Au144(SCH2CH2Ph)60 to Au133(SPh-tBu)52 Nanomolecules: Theoretical and Experimental Study

artículo científico publicado en 2015

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