Juarez L. F. Da Silva

发表

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

Gustavo G. Rondina, Juarez L. F. Da Silva, J. D. Silva, 2013, J. Chem. Inf. Model..

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

Marcos G. Quiles, Juarez L. F. Da Silva, Krys E. A. Batista, 2020, J. Chem. Inf. Model..

Correlation-Based Framework for Extraction of Insights from Quantum Chemistry Databases: Applications for Nanoclusters

Ronaldo C. Prati, Marcos G. Quiles, Juarez L. F. Da Silva, 2021, J. Chem. Inf. Model..

Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition

Ronaldo C. Prati, Marcos G. Quiles, Gabriel A. Pinheiro, 2021, J. Chem. Inf. Model..

Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters

Marcos G. Quiles, Juarez L. F. Da Silva, Krys E. A. Batista, 2021, J. Chem. Inf. Model..

Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k-means Clustering Algorithm

Juarez L. F. Da Silva, Felipe Orlando Morais, Karla F. Andriani, 2021, J. Chem. Inf. Model..

Density functional theory investigation of 3d, 4d, and 5d 13-atom metal clusters

Juarez L. F. Da Silva, M. Piotrowski, P. Piquini, 2010 .

Structural formation of binary PtCu clusters: A density functional theory investigation

Gustavo G. Rondina, Juarez L. F. Da Silva, A. S. Chaves, 2015 .

Polyhydroxamicalkanoate as a bioinspired acetylcholinesterase-based catalyst for acetylthiocholine hydrolysis and organophosphorus dephosphorylation: experimental studies and theoretical insights

Juarez L. F. Da Silva, Bruno V M Rodrigues, L. Sgobbi, 2017 .

Ethanol and Water Adsorption on Close-Packed 3d, 4d, and 5d Transition-Metal Surfaces: A Density Functional Theory Investigation with van der Waals Correction

Juarez L. F. Da Silva, P. Tereshchuk, J. D. Silva, 2012 .

Hybrid density functional study of small Rh n (n=2-15) clusters

Juarez L. F. Da Silva, M. Piotrowski, F. Aguilera-Granja, 2012 .

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

Georg Kresse, Joachim Sauer, M. V. Ganduglia-Pirovano, 2007 .

Stability of the Ce2O3 phases : A DFT+U investigation

Juarez L. F. Da Silva, J. D. Silva, 2007 .

Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements

Juarez L. F. Da Silva, Rafael Besse, Carlos M. O. Bastos, 2019, Physical Review Materials.

A Hybrid Density Functional Theory Investigation of the Clusters in the Cationic, Neutral, and Anionic States

Juarez L. F. Da Silva, Mailde S. Ozório, Augusto C. H. Da Silva, 2019 .

Unveiling the adsorption properties of 3d, 4d, and 5d metal adatoms on the MoS2 monolayer: A DFT-D3 investigation

Juarez L. F. Da Silva, Rafael Costa-Amaral, Naidel A. M. S. Caturello, 2020 .

Reconstruction of core and surface nanoparticles: The example of Pt 55 and Au 55

Juarez L. F. Da Silva, Germano Tremiliosi-Filho, Maurício J. Piotrowski, 2010 .

The Mechanism of J-V “Roll-Over” in CdS/CdTe Devices

Juarez L. F. Da Silva, Jie Zhou, Suhuai Wei, 2007 .

Atomic structure of the La/Pt(111) and Ce/Pt(111) surfaces revealed by DFT+U calculations

Juarez L. F. Da Silva, P. Tereshchuk, M. Piotrowski, 2015 .

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

M. V. Ganduglia-Pirovano, Juarez L. F. Da Silva, G. Kresse, 2005 .

The role of the anionic and cationic pt sites in the adsorption site preference of water and ethanol on defected Pt 4 /Pt(111) substrates: A density functional theory investigation within the D3 van der waals corrections

Juarez L. F. Da Silva, Y. Seminovski, P. Tereshchuk, 2018 .