Papers – Computational Materials Science and Chemistry


2021

 

N.A.M.S.Caturello, R.Besse, J.F.R.V.Silveira, M.P.Lima, and J.L.F.DaSilva. The Role of Edges in the Binding Mechanism of Au4 Clusters on MoSe2 Nanoflakes: Insights from Density Functional Theory Calculations. Physica E: Low-dimensional Systems and Nanostructures. 2021. 126, 114472.

P. C. D. Mendes, L. G. Verga, and J. L. F. Da Silva. The Role of Alloyinginthe Activation ofCO2 on 55-atomPt-based Nanoalloys: Na Abinitio Investigation within vanderWaals Corrections. Physical Chemistry Chemical Physics. 2021. 6029-6041.

J. F. R. V. Silveira, R. Besse, and J. L. F. Da Silva. The Role of Stacking Order in the Electronic and Optical Properties of Graphene – Transition-metal Dichalcogenides Tetralayer van der Waals Heterostructures,. ACS Appl. Electron. Mater. 2021. 3, 4, 1671–1680

J. Mucelini, M. G. Quiles, R. C. Prati, and J. L. F. Da Silva. “A Correlation-based Framework for Insights Extraction from Quantum Chemistry Databases: the Nanoclusters Examples”. Journal: Journal of Chemical Information and Modeling. 2021. 61, 3, 1125–1135.

Priscilla Felício-Sousa, Karla F. Andriani,and Juarez L. F. Da Silva. Ab initio Investigation of the Role of the d-states Occupation on the Adsorption Properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 Clusters. Physical Chemistry Chemical Physics. 2021. 23, 8739-8751.

Lucas G. Verga, Paulo C. D. Mendes, Vivianne K. Ocampo-Restrepo, and Juarez L. F. Da Silva. “The Role of Site Coordination on the CO2 Electro-reduction Pathway on Stepped and Defected Copper Surfaces”. Catalysis Science & Technology. 2021.

Krys E. A. Batista, Marinalva D. Soares, Marcos G. Quiles, Maur´ıcio J. Piotrowski, and Juarez L. F. Da Silva. Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-metal 13-atom Clusters. Journal: Journal of Chemical Information and Modeling. 2021. XXX.

A. C. Dias, H. Bragança, J. P. A. de Mendonça, and J. L. F. Da Silva. “Excitonic Effects on Two-Dimensional Transition-metal Dichalcogenide Monolayers: The Impact on the Solar Cell Efficiency”. ACS Appl. Energy Mater. 2021. 4, 4, 3265–3278.

 

2020

 

R. L. H. Freire, J. L. F. Da Silva, and Marcelo O. Orlandi. Ab initio investigation of the role of charge transfer in the adsorption properties of H 2, N 2, O 2, CO, NO, CO 2, NO 2, and CH 4 on the van der Waals layered Sn 3 O 4 semiconductor. Physical Review Materials. 2020. 4 , 104002

A. M. Sampaio, G. F. L. Pereira, M. Salanne, and L. J. A. Siqueira. Comparing the Performance of Sulfonium and Phosphonium Ionic Liquids as Electrolytes for Supercapacitors by Molecular Dynamics Simulations. Electrochimica Acta. 2020. 364, 137181.

G. A. Pinheiro, J. Mucelini, M. D. Soares, R. C. Prati, J. L. F. Da Silva, and M. G. Quiles. Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-chemistry Dataset. Journal of Physical Chemistry A. 2020. 124, 9854-9866.

Alexandre C. R. Gomes, Tiago M. de Souza, Juarez L. F. Da Silva, and Breno R. L. Galvao. An ab initio investigation of the adsorption properties of water on bi-nary AlSi clusters. Physical Chemistry Chemical Physics. 2020. 22, 24669-24676.

Gabriel A. Pinheiro, Juarez L. F. Da Silva, Marinalva D. Soares, and Marcos G. Quiles. A Graph-based Clustering Analysis of the QM9 Dataset via SMILES Descriptors. Computational Science and Its Applications – ICCSA 2020- Part/ Lecture Notes in Computer Science LNCS. New York: Springer, 2020. 2020. 421-433.

Tuanan C. Lourenço, Mahsa Ebadi, Daniel Brandell, Juarez L. F. Da Silva, and Luciano T. Costa∗. Interfacial Structures in Ionic Liquid Based Ternary Electrolytes for Lithium-Metal Batteries: a Molecular Dynamics Study. The Journal of Physical Chemistry B. 2020. 124, 9648-9657.

M. S. Ozório, W. X. C. Oliveira, J. F. R. V. Silveira, A. F. Nogueira, and J. L. F. Da Silva,. Experimental and Theoretical Investigation of Novel Low Dimensional Lead-Free Bis-muth Based Perovskites,. Materials Advances. 2020. 1, 3439-3448.

Naidel A. M. S. Caturello, Julian F. R. V. Silveira, and Juarez L. F. Da Silva∗. “Ab initio Insights into the Stabilization and Binding Mechanisms of MoS2 Nanoflakes Supported on Graphene”. Physical Chemistry Chemical Physics. 2020. 22, 26865-26875.

Mailde S. Ozório, Srikanth Malladi, Rafael Besse, and Juarez L. F. Da Silva. “The Role of A-Cations in the Polymorphic Stability and Optoelectronic Properties of ASnI3 Perovskites”. Physical Chemistry Chemical Physics. 2020. 23, 2286-2297.

Zibordi-Besse, L. G. Verga, V. K. Ocampo-Restrepo, and J. L. F. Da Silva, Ab Initio Investigation of the Formation Mechanism of Nano-interfaces between 3d-late Transition-metals and ZrO2 Nanoclusters, Physical Chemistry Chemical Physics 22, 8067 (2020).

M. Cezar, S. Canuto, and K. Coutinho, Understanding the Absorption Spectrum of Mesityl Oxide Dye in Solvents of Different Polarities, Journal of Molecular Liquids 307, 112924 (2020). 

A. C. da Silva, A. J. P. Neto, A. M. Pascon, E. E. Fileti, L. R. C. Fonseca, and H. G. Zanin, Exploring Doping or Vacancy-modified Graphene-based Electrodes for Applications in Asymmetric Supercapacitors, Physical Chemistry Chemical Physics 22, 3906–3913 (2020). 

C. D. Mendes, S. G. Justo, J. Mucelini, M. D. Soares, K. E. A. Batista, M. G. Quiles, M. J. Piotrowski, and J. L. F. Da Silva, Ab initio Insights into the Formation Mechanisms of 55-Atom Pt-Based Core-Shell Nanoalloys, Journal of Physical Chemistry C 124, 1158–1164 (2020). 

M. de Souza, L. J. A. de Siqueira, M. Karttunena, and L. G. Dias, Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-Methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries, Journal of Chemical Information and Modeling 60, 485–499 (2020). 

K. E. A. Batista, V. K. Ocampo-Restrepo, M. D. Soares, M. G. Quiles, M. J. Piotrowski, and J. L. F. Da Silva, Ab Initio Investigation of CO2 Adsorption on 13-atom 4d Clusters, Journal of Chemical Information and Modeling 60, 537–545 (2020).

Schütz, M. Muhra, K. Freitag, C. Gemel, S. Kahlal, J.-Y. Saillard, A. C. H. Da Silva, J. L. F. Da Silva, T. F. Fässler, and R. A. Fischera. Contrasting Structure and Bonding of a Copper Rich and a Zinc Rich Intermetallic Cu/Zn Cluster. Inorganic Chemistry 59, 13, 9077-9085 (2020).

K. F. Andriani, J. Mucelini, and J. L. F. Da Silva. Methane Dehydrogenation on 3d 13-Atoms Transition-metal Clusters – A DFT Investigation. Fuel 275, 117790 (2020).

Eduardo Dias Vicentini, Ana P. de Lima Batista and  Antonio G. Sampaio de Oliveira-Filho Computational mechanistic investigation of the Fe + CO2 → FeO + CO reaction Phys. Chem. Chem. Phys., 2020,22, 16943-16948

Ana Paula de Lima Batista, Antonio G. S. de Oliveira-Filho & Ataualpa A. C. Braga Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion Theoretical Chemistry Accounts volume 139, Article number: 42 (2020)

Rafael Costa-Amaral, Ahmad Forhat, Naidel A. M. S. Caturello, Juarez L. F. Da Silva Unveiling the adsorption properties of 3d, 4d, and 5d metal adatoms on the MoS2 monolayer: A DFT-D3 investigation Surface Science Volume 701, November 2020, 121700

L. Cabrala, Victor Lopez-Richard, Juarez L.F. Da Silva, G.E. Marques, Matheus  P. Lima, Y.J. Onofre, M.D. Teodoro, M.P.F.de Godoy Insights into the nature of optically active defects of ZnO Journal of Luminescence Volume 227, November 2020, 117536

Raquel C. Bezerra,  Paulo C. D. Mendes,  Raimundo R. Passos  and  Juarez L. F. Da Silva Ab initio investigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(100) surfaces  Phys. Chem. Chem. Phys., 2020,22, 17646-17658

Mailde S. Ozório, Karla F. Andriani and  Juarez L. F. Da Silva A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)6 cluster Phys. Chem. Chem. Phys., 2020,22, 14099-14108

Henrique M. Cezar, Sylvio Canuto  and Kaline Coutinho DICE: A Monte Carlo Code for Molecular Simulation Including the Configurational Bias Monte Carlo Method J. Chem. Inf. Model. 2020, 60, 7, 3472–3488

Paulo C. D. Mendes,  Vivianne K. Ocampo-Restrepo and  Juarez L. F. Da Silva Ab initio investigation of quantum size effects on the adsorption of CO2, CO, H2O, and H2 on transition-metal particles Phys. Chem. Chem. Phys., 2020,22, 8998-9008

 Matheus Paes Lima, Rafael Besse  and Juarez L. F. Da Silva Ab initio investigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example of h-BN/SnTe/h-BN. Journal of Physics: Condensed Matter –  Accepted Manuscript online 5 August 2020

Julian F. R. V. Silveira and Juarez L. F. Da Silva Mixed Halide Lead-free Double Perovskite Alloys for Band Gap Engineering  ACS Appl. Energy Mater. 2020

Abner Massari Sampaio and Leonardo José Amaral Siqueira Ether-Functionalized Sulfonium Ionic Liquid and Its Binary Mixtures with Acetonitrile as Electrolyte for Electrochemical Double Layer Capacitors: A Molecular Dynamics Study  J. Phys. Chem. B 2020, 124, 30, 6679–6689

Malladi Srikanth, Mailde S. Ozório and Juarez L. F. Da Silva Optical and dielectric properties of lead perovskite and iodoplumbate complexes: an ab initio study  Phys. Chem. Chem. Phys., 2020, Advance Article.

 

2019

 

Besse, M. P. Lima, and J. L. F. Da Silva, First-Principles Exploration of Two Dimensional Transition Metal Dichalcogenides based on Fe-, Co-, Ni-, and Cu-Groups and their van der Waals Heterostructures, ACS Applied Energy Materials 2, 8491– 8501 (2019). 

M. Sampaio, E. E. Fileti, and L. J. A. Siqueira, Atomistic Study of the Physical Properties of Sulfonium-Based Ionic Liquids as Electrolyte for Supercapacitors, Journal of Molecular Liquids 296, 112065 (2019).  

M. Cezar, G. G. Rondina, and J. L. F. Da Silva, Thermodynamic Properties of 55- Atom Pt-based Nanoalloys: Phase Changes and Structural Effects on the Electronic Properties, Journal of Chemical Physics, 151, 204301 (2019). 

L. Silva, I. Unger, T. A. Matias, L. R. Franco, G. Damas, L. T. Costa, K. C. F. Toledo, T. C. R. Rocha, A. N. de Brito, C.-M. Saak, K. Coutinho, K. Araki, O. Björneholm, B. Brena, and C. M. Araujo, X-ray Photoelectron Fingerprints of High-Valence Ruthenium Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment, Journal of Physical Chemistry Letters 10, 7636–7643 (2019). 

S. Ozório, A. C. H. Da Silva, and J. L. F. Da Silva, A Hybrid Density Functional Theory Investigation of the (CeO2 )6 Clusters in the Cationic, Neutral, and Anionic States, Journal of Clusters Science, 1–8 (2019). 

Felício-Sousa, J. Mucelini, L. Zibordi-Besse, K. F. Andriani, Y. Seminovski, R. C. Prati, and J. L. F. Da Silva, Ab initio Insights into the Structural, Energetics, Electronic, and Stability Properties of Mixed CenZr15-nO30 Nanoclusters, Physical Chemistry Chemical Physics 21, 26637–26646, (2019). 

K. Ocampo-Restrepo, L. Zibordi-Besse, and J. L. F. Da Silva, 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, Journal of Chemical Physics 151, 214301 (2019). 

D. M. Torquato, F. A. C. Pastrianc, J. A. L. Perini, K. Irikura, A. P. L. Batista, A. G. S. de Oliveira-Filho, S. I. C. de Torresi, and M. V. B, Zanonia, Relation between the Nature of Surface Facets and the Reactivity of Cu2O Nanostructures Anchored on TiO2NT@PDA Electrodes in the Photoelectrocatalytic Conversion of CO2 to methanol, Applied Catalysis B: Environmental 261, 118221 (2019). 

J. P. Neto and E. E. Fileti, An Atomistic Computational Physico-Chemical Description of Acetonitrile/Tricyanomethanide Based Electrolytes, Journal of Molecular Liquids 292, 111439 (2019). 

C. H. Da Silva, N. A. M. S. Caturello, R. Besse, M. P. Lima, and J. L. F. Da Silva, Edge, Size, and Shape Effects on WS2 , WSe2 , and WTe2 Nanoflake Stability: Design Principles from an Ab Initio Investigation, Physical Chemistry Chemical Physics 21, 23076–23084 (2019). 5 

E. Fileti and G. Colherinhas, Investigating the Asymmetry in the EDL response of C60/Graphene Supercapacitors, Physical Chemistry Chemical Physics 21, 15362– 15371 (2019). 

F. L. Pereira, R. G. Pereira, M. Salanne, and L. J. A. Siqueira, Molecular Dynamics Simulations of Ether-Modified Phosphonium Ionic Liquid Confined in Between Planar and Porous Graphene Electrode Models, Journal of Physical Chemistry C 123, 10816– 10825 (2019). 

P. L. Batista, A. G. S. de Oliveira-Filho, and A. C. C. Braga, Unveiling the Potential of Scandium Complexes for Methane C−H Bond Activation: A Computational Study, New Journal of Chemistry 43, 12257–12263 (2019). 

L. H. Freire, M. G. Masteghin, J. L. F. Da Silva, and M. O. Orlandi, Sn3O4 Exfoliation Process Investigated by Density Functional Theory and Modern Scotch-Tape Experiment, Computational Material Science 170, 109160 (2019). 

C. D. Mendes, R. Costa-Amaral, J. F. Gomes, and J. L. F. Da Silva, 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, Physical Chemistry Chemical Physics 21, 8434 (2019). 

M. O. Bastos, R. Besse, J. L. F. Da Silva, and G. M. Sipahi, Ab initio Investigation of Structural Stability and Exfoliation Energies in Transition Metal Dichalcogenides based on Ti-, V-, and Mo-Group Elements, Physical Review Materials 3, 044002 (2019). 

E. A. Batista, J. L. F. Da Silva, and M. J. Piotrowski, Adsorption of CO, NO, and H2 on the PdnAu55 − n Nanoclusters: A Density Functional Theory Investigation within the van der Waals D3 Corrections, The Journal of Physical Chemistry C 123, 7413–7439 (2019). 

Guedes-Sobrinho, W. Wang, I. P. Hamilton, J. L. F. Da Silva, and L. M. Ghiringhelli, (Meta-) Stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature, The Journal of Physical Chemistry Letters 10, 685–692 (2019). 

Cabral, F. H. Aragón, L. Villegas-Lelovsky, M. P. Lima, W. A. A. Macedo, and J. L. F. Da Silva, Tuning the Magnetic Properties of FeCo Thin Films through the Magnetoelastic Effect Induced by the Au Underlayer Thickness, ACS applied materials & interfaces 11, 1529–1537 (2019). 6 

M. P. Lima, L. Cabral, E. Margapoti, S. Mahapatra, J. L. F. Da Silva, F. Hartmann, S. Höfling, G. E. Marques, and V. Lopez-Richard, Defect-Induced Magnetism in II-VI Quantum Dots, Physical Review B 99, 014424 (2019).

 

2018

 

K. E. A. Batista, J. L. F. Da Silva, M. J. Piotrowski, Ab Initio Investigation of the Role of Atomic Radius in the Structural Formation of Pt n TM 55–n (TM = Y, Zr, Nb, Mo, and Tc) Nanoclusters, The Journal of Physical Chemistry C 122, 7444-7454 (2018).

J. Wessing, C. Ganesamoorthy, S. Kahlal, R. Marchal, C. Gemel, O. Cador, A. C. H. Da Silva, J. L. F. Da Silva, J.-Y. Saillard, R. A. Fischer, The Mackay-Type Cluster [Cu 43 Al 12 ](Cp * ) 12 : Open-Shell 67-Electron Superatom with Emerging Metal-Like Electronic Structure, Angewandte Chemie International Edition 57, 14630-14634 (2018).

L. Zibordi-Besse, Y. Seminovski, I. Rosalino, D. Guedes-Sobrinho, J. L. F. Da Silva, Physical and Chemical Properties of Unsupported (MO 2 ) n Clusters for M = Ti, Zr, or Ce and n = 1-15: A Density Functional Theory Study Combined with the Tree-Growth Scheme and Euclidean Similarity Distance Algorithm, The Journal of Physical Chemistry C 122, 27702-27712 (2018).

L. Cabral, F. P. Sabino, M. P. Lima, G. E. Marques, V. Lopez-Richard, J. L. F. Da Silva, Azobenzene Adsorption on the MoS2(0001) Surface: A Density Functional Investigation within van der Waals Corrections, The Journal of Physical Chemistry C 122, 18895- 18901 (2018).

J. Mucelini, R. Costa-Amaral, Y. Seminovski, J. L. F. Da Silva, Ab initio Investigation of the Formation of ZrO 2 -Like Structures upon the Adsorption of Zr n on the CeO 2 (111) Surface, The Journal of Chemical Physics 149, 244702 (2018).

R. Besse, N. A. M. S. Caturello, C. M. O. Bastos, D. Guedes-Sobrinho, M. P. Lima, G. M. Sipahi, J. L. F. Da Silva, Size-Induced Phase Evolution of MoSe 2 Nanoflakes Revealed by Density Functional Theory, The Journal of Physical Chemistry C 122, 20483-20488 (2018).

D. Meneses-Gustin, L. Cabral, M. P. Lima, J. L. F. Da Silva, E. Margapoti, S. E. Ulloa, G. E. Marques, V. Lopez-Richard, Photomodulation of Transport in Monolayer Dichalcogenides, Physical Review B 98, 241403(R) (2018).

N. A. M. S. Caturello, R. Besse, A. C. H. Da Silva, D. Guedes-Sobrinho, M. P. Lima, J. L. F. Da Silva, Ab Initio Investigation of Atomistic Insights into the Nanoflake Formation of Transition- Metal Dichalcogenides: The Examples of MoS 2 , MoSe 2 , and MoTe 2 , The Journal of Physical Chemistry C 122, 27059-27069 (2018).

A. J. P. Neto and E. E. Fileti, Differential Capacitance and Energetic of the Electrical Double Layer of Graphene Oxide Supercapacitors: Impact of the Oxidation Degree, The Journal of Physical Chemistry C 122, 21824-21832 (2018).

G. Colherinhas, T. Malaspina, and E. E. Fileti, Storing Energy in Biodegradable Electrochemical Supercapacitors, ACS Omega 3, 13869-13875 (2018).

V. V. Chaban, N. A. Andreevab, E. E. Fileti, Graphene/Ionic Liquid Ultracapacitors: Does Ionic Size Correlate with Energy Storage Performance?, New Journal of Chemistry 42, 18409-18417 (2018).

A. B. Almeida, N. Giovambattista, S. V. Buldyrev, A. M. Alencar, Validation of Capillarity Theory at the Nanometer Scale. II: Stability and Rupture of Water Capillary Bridges in Contact with Hydrophobic and Hydrophilic Surfaces, The Journal of Physical Chemistry C 122, 1556-1569 (2018).


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