Lista de obras -

(Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature

scientific article published on 30 January 2019

A basin-hopping Monte Carlo investigation of the structural and energetic properties of 55- and 561-atom bimetallic nanoclusters: the examples of the ZrCu, ZrAl, and CuAl systems.

artículo científico publicado en 2016

A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)6 cluster

artículo científico publicado en 2020

A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y-Tc and Pt

artículo científico publicado en 2016

Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters

scientific article published on 21 January 2020

Ab initio insights into the stabilization and binding mechanisms of MoS2 nanoflakes supported on graphene

artículo científico publicado en 2020

Ab initio insights into the structural, energetic, electronic, and stability properties of mixed CenZr15-nO30 nanoclusters

scientific article published on 01 December 2019

Ab initio investigation of quantum size effects on the adsorption of CO2, CO, H2O, and H2 on transition-metal particles

scientific article published on 15 April 2020

Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H2, CO, H2O, and CO2

artículo científico publicado en 2019

Ab initio investigation of the formation mechanism of nano-interfaces between 3d-late transition-metals and ZrO2 nanoclusters

scientific article published on 02 April 2020

Ab initio investigation of the formation of ZrO2-like structures upon the adsorption of Zr n on the CeO2(111) surface

scientific article published on 01 December 2018

Ab initio investigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(100) surfaces

scientific article published on 29 July 2020

Ab initioinvestigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example ofh-BN/SnTe/h-BN

artículo científico publicado en 2020

Adsorption of NO on the Rh13, Pd13, Ir13, and Pt13 Clusters: A Density Functional Theory Investigation

Adsorption of Xe atoms on metal surfaces: new insights from first-principles calculations

scientific article published on 13 February 2003

Adsorption of water and ethanol on noble and transition-metal substrates: a density functional investigation within van der Waals corrections.

artículo científico publicado en 2016

An ab initio investigation of the adsorption properties of water on binary AlSi clusters

artículo científico publicado en 2020

Atomistic origins of the phase transition mechanism in Ge2Sb2Te5

Comment on “Taming multiple valency with density functionals: A case study of defective ceria”

scholarly article in Physical Review B, vol. 72 no. 23, December 2005

Comparative study of van der Waals corrections to the bulk properties of graphite

artículo científico publicado en 2015

Contrasting Structure and Bonding of a Copper-Rich and a Zinc-Rich Intermetalloid Cu/Zn Cluster

artículo científico publicado en 2020

Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au55 and Pt55 nanoclusters

artículo científico publicado en 2017

Density functional theory investigation of3d,4d, and5d13-atom metal clusters

scholarly article in Physical Review B, vol. 81 no. 15, April 2010

Density-functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111).

artículo científico publicado en 2009

Effect of copassivation of Cl and Cu on CdTe grain boundaries

artículo científico publicado en 2008

Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections

artículo científico publicado en 2016

Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2-15): a density functional theory investigation.

artículo científico publicado en 2017

How do random superficial defects influence the electro-oxidation of glycerol on Pt(111) surfaces?

artículo científico publicado en 2016

Hybrid functionals applied to rare-earth oxides: The example of ceria

scholarly article in Physical Review B, vol. 75 no. 4, January 2007

Insights into the structure of the stable and metastable(GeTe)m(Sb2Te3)ncompounds

scholarly article in Physical Review B, vol. 78 no. 22, December 2008

Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides

Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset

artículo científico publicado en 2020

Multi-component transparent conducting oxides: progress in materials modelling

artículo científico publicado en 2011

Nature of the band gap of In2O3 revealed by first-principles calculations and x-ray spectroscopy

artículo científico publicado en 2008

Optical and dielectric properties of lead perovskite and iodoplumbate complexes: an ab initio study

scientific article published on 10 August 2020

Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the [Formula: see text] and [Formula: see text] systems.

artículo científico publicado en 2017

Origin of electronic and optical trends in ternaryIn2O3(ZnO)ntransparent conducting oxides(n=1,3,5): Hybrid density functional theory calculations

scholarly article in Physical Review B, vol. 79 no. 7, February 2009

Origins of band-gap renormalization in degenerately doped semiconductors

scholarly article in Physical Review B, vol. 78 no. 7, August 2008

Parallel tempering Monte Carlo combined with clustering Euclidean metric analysis to study the thermodynamic stability of Lennard-Jones nanoclusters

artículo científico publicado en 2017

Platinum-Based Nanoalloys PtnTM55–n (TM = Co, Rh, Au): A Density Functional Theory Investigation

Publisher's Note: Hybrid functionals applied to rare-earth oxides: The example of ceria [Phys. Rev. B75, 045121 (2007)]

scholarly article in Physical Review B, vol. 75 no. 8, February 2007

Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles ⬇️

artículo científico publicado el 6 de septiembre de 2013

Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors

Rules of structure formation for the homologous InMO3(ZnO)n compounds

scientific article published on 24 June 2008

Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining

artículo científico publicado en 2022

Spin-orbit coupling and ion displacements in multiferroic TbMnO3

scientific article published on 18 July 2008

The adsorption of alcohols on strained Pt3Ni(111) substrates: a density functional investigation within the D3 van der Waals correction

artículo científico publicado en 2018

The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction

artículo científico publicado en 2019

The role of charge states in the atomic structure of Cu(n) and Pt(n) (n = 2-14 atoms) clusters: a DFT investigation

artículo científico publicado en 2014

The role of charge transfer in the oxidation state change of Ce atoms in the TM13-CeO2(111) systems (TM = Pd, Ag, Pt, Au): a DFT + U investigation

artículo científico publicado en 2015

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13

artículo científico publicado en 2011

The role of the alkali and chalcogen atoms on the stability of the layered chalcogenide [Formula: see text] (A = alkali-metal; M = metal-cations; Q = chalcogen) compounds: a density functional theory investigation within van der Waals correcti

artículo científico publicado en 2016

The role of the cationic Pt sites in the adsorption properties of water and ethanol on the Pt4/Pt(111) and Pt4/CeO2(111) substrates: A density functional theory investigation

artículo científico publicado en 2016

Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO

artículo científico publicado en 2008

Theoretical Investigation of the Adsorption Properties of CO, NO, and OH on Monometallic and Bimetallic 13-Atom Clusters: The Example of Cu13, Pt7Cu6, and Pt13

scientific article published on 11 November 2015

Theoretical investigation of atomic and electronic structures ofGa2O3(ZnO)6

scholarly article in Physical Review B, vol. 80 no. 21, December 2009

Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation

scientific article published on 26 January 2010

Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties

scientific article published on 01 November 2019

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals.

artículo científico publicado en 2011

Tuning the Magnetic Properties of FeCo Thin Films through the Magnetoelastic Effect Induced by the Au Underlayer Thickness

scientific article published on 28 December 2018

Understanding the clean interface between covalent Si and ionic Al2O3

artículo científico publicado en 2009

Walsh, Da Silva, and Wei Reply:

artículo científico publicado en 2009

Xe adsorption on metal surfaces: First-principles investigations

article by Juarez L. F. Da Silva et al published 16 August 2005 in Physical Review B

Lista de obras de

(Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature

A basin-hopping Monte Carlo investigation of the structural and energetic properties of 55- and 561-atom bimetallic nanoclusters: the examples of the ZrCu, ZrAl, and CuAl systems.

A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)6 cluster

A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y-Tc and Pt

Ab Initio Investigation of CO2 Adsorption on 13-Atom 4d Clusters

Ab initio insights into the stabilization and binding mechanisms of MoS2 nanoflakes supported on graphene

Ab initio insights into the structural, energetic, electronic, and stability properties of mixed CenZr15-nO30 nanoclusters

Ab initio investigation of quantum size effects on the adsorption of CO2, CO, H2O, and H2 on transition-metal particles

Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H2, CO, H2O, and CO2

Ab initio investigation of the formation mechanism of nano-interfaces between 3d-late transition-metals and ZrO2 nanoclusters

Ab initio investigation of the formation of ZrO2-like structures upon the adsorption of Zr n on the CeO2(111) surface

Ab initio investigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(100) surfaces

Ab initioinvestigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example ofh-BN/SnTe/h-BN

Adsorption of NO on the Rh13, Pd13, Ir13, and Pt13 Clusters: A Density Functional Theory Investigation

Adsorption of Xe atoms on metal surfaces: new insights from first-principles calculations

Adsorption of water and ethanol on noble and transition-metal substrates: a density functional investigation within van der Waals corrections.

An ab initio investigation of the adsorption properties of water on binary AlSi clusters

Atomistic origins of the phase transition mechanism in Ge2Sb2Te5

Comment on “Taming multiple valency with density functionals: A case study of defective ceria”

Comparative study of van der Waals corrections to the bulk properties of graphite

Contrasting Structure and Bonding of a Copper-Rich and a Zinc-Rich Intermetalloid Cu/Zn Cluster

Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au55 and Pt55 nanoclusters

Density functional theory investigation of3d,4d, and5d13-atom metal clusters

Density-functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111).

Effect of copassivation of Cl and Cu on CdTe grain boundaries

Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections

Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2-15): a density functional theory investigation.

How do random superficial defects influence the electro-oxidation of glycerol on Pt(111) surfaces?

Hybrid functionals applied to rare-earth oxides: The example of ceria

Insights into the structure of the stable and metastable(GeTe)m(Sb2Te3)ncompounds

Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides

Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset

Multi-component transparent conducting oxides: progress in materials modelling

Nature of the band gap of In2O3 revealed by first-principles calculations and x-ray spectroscopy

Optical and dielectric properties of lead perovskite and iodoplumbate complexes: an ab initio study

Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the [Formula: see text] and [Formula: see text] systems.

Origin of electronic and optical trends in ternaryIn2O3(ZnO)ntransparent conducting oxides(n=1,3,5): Hybrid density functional theory calculations

Origins of band-gap renormalization in degenerately doped semiconductors

Parallel tempering Monte Carlo combined with clustering Euclidean metric analysis to study the thermodynamic stability of Lennard-Jones nanoclusters

Platinum-Based Nanoalloys PtnTM55–n (TM = Co, Rh, Au): A Density Functional Theory Investigation

Publisher's Note: Hybrid functionals applied to rare-earth oxides: The example of ceria [Phys. Rev. B75, 045121 (2007)]

Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles ⬇️

Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors

Rules of structure formation for the homologous InMO3(ZnO)n compounds

Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining

Spin-orbit coupling and ion displacements in multiferroic TbMnO3

The adsorption of alcohols on strained Pt3Ni(111) substrates: a density functional investigation within the D3 van der Waals correction

The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction

The role of charge states in the atomic structure of Cu(n) and Pt(n) (n = 2-14 atoms) clusters: a DFT investigation

The role of charge transfer in the oxidation state change of Ce atoms in the TM13-CeO2(111) systems (TM = Pd, Ag, Pt, Au): a DFT + U investigation

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13

The role of the alkali and chalcogen atoms on the stability of the layered chalcogenide [Formula: see text] (A = alkali-metal; M = metal-cations; Q = chalcogen) compounds: a density functional theory investigation within van der Waals correcti

The role of the cationic Pt sites in the adsorption properties of water and ethanol on the Pt4/Pt(111) and Pt4/CeO2(111) substrates: A density functional theory investigation

Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO

Theoretical Investigation of the Adsorption Properties of CO, NO, and OH on Monometallic and Bimetallic 13-Atom Clusters: The Example of Cu13, Pt7Cu6, and Pt13

Theoretical investigation of atomic and electronic structures ofGa2O3(ZnO)6

Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation

Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals.

Tuning the Magnetic Properties of FeCo Thin Films through the Magnetoelastic Effect Induced by the Au Underlayer Thickness

Understanding the clean interface between covalent Si and ionic Al2O3

Walsh, Da Silva, and Wei Reply:

Xe adsorption on metal surfaces: First-principles investigations