Papers – Computational Materials Science and Chemistry


2021

 

G. F. L. Pereira,  E. E. Fileti and L. J. A. Siqueira. Comparing graphite and graphene oxide supercapacitors with a constant potential model, The Journal of  Physical Chemistry C125, 2318–2326 (2021).

R. C. Bezerra, J. P. A. Mendonça, P. C. D. Mendes, R. R. Passos and J. L. F. Da Silva. Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and5dtransition-metal clusters, Physical Chemistry Chemical Physicsxx, xxxx-xxxx (2021).

R. Besse, J. F. R. V. Silveira, Z. Jiang, D. West, S. Zhang and J. L. F. Da Silva. Beyond the anderson rule: importance of interfacial dipole and hybridization invan der waals heterostructures, 2D Materials 8, 041002 (2021).

L. C. Azevedo, G. A. Pinheiro, M. G. Quiles, J. L. F. Da Silva and R. C. Prati. Systematic  investigation  of  error  distribution  in  machine  learning  algorithms applied  to  the  quantum-chemistry  QM9  dataset  using  the  bias  and  variance decomposition, Journal of Chemical Information and Modeling (2021).

A. C. Dias,  M. P. Lima and J. L. F. Da Silva. Role of structural phases andoctahedra distortions in the optoelectronic and excitonic properties of CsGeX3(X=Cl,Br,I) perovskites, The Journal of Physical Chemistry C xxx, xxxx-xxxx (2021).

H. A. B. Fonseca, L. G. Verga, J. L. F. Da Silva. Ab initio study of CO2 activation on pristine and Fe-decorated WS2 nanoflakes, The Journal of Physical Chemistry A xxx, xxxx-xxxx (2021).

A. F. B. Bittencourt, P. C. D. Mendes, G. P. Valença, and J. L. F. Da Silva. Acid-baseproperties of hydroxyapatite (0001) by the adsorption of probe molecules:  na ab initio investigation, Physical Review Materials (2021).

F. O. Morais, K. F. Andriani, and J. L. F. Da Silva, Investigation of the stabilitymechanisms of 8-atom binary metal clusters using DFT calculations and k-meansclustering algorithm, Journal of Chemical Information and Modeling (2021).

R. M. de Souza, T. C. Lourenço, L. J. A. Siqueira, M. Karttunen, J. L. F. Da Silva, and L. G. Dias. Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid, Journal of Molecular Liquids 338, 116648 (2021).

L. P. M. Freitas, A. A. E. Santo, T. C. Lourenco, J. L. F. Da Silva and G. T. Feliciano. Steric and electrostatic effects on the diffusion of CH4/CH3OH in copper-exchanged zeolites: insights from enhanced sampling molecular dynamics and free energy calculations, Langmuir 37, 26, 8014–8023 (2021).

K. E. A. Batista, M. D. Soares, M. G. Quiles, M. J. Piotrowski and J. L. F. Da Silva. Energy decomposition to access the stability changes induced by CO adsorption on transition-metal 13-atom clusters, Journal of Chemical Information and Modeling 5, 2294-2301 (2021).

T. C. Lourenço, L. G. Dias and J. L. F. Da Silva. Theoretical investigation of the Na+ transport mechanism and electrolyte performance in ionic liquids sodium-ion electrolytes, ACS Applied Energy Materials 4, 4444-4458 (2021).

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 Applied Energy Materials 4, 3265-3278 (2021).

B. Mounssef Jr., S. F. A. Morais, A. P. L. Batista, L. W. de Lima and A. A. C. Braga. DFT study of H2 adsorption at Cu−SSZ−13 zeolite: a cluster approach, Physical Chemistry Chemical Physics 23, 9980-9990 (2021).

P. Felício-Sousa, K. F. Andriani and J. 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 23, 8739-8751 (2021).

J. F. R. V. Silveira, R. Besse and J. L. F. Da Silva. Stacking order effects on the electronic and optical properties of graphene/transition metal dichalcogenide Van der Waals heterostructures, ACS Applied Electronic Materials 3, 1671-1680 (2021).

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 of Chemical Information and Modeling 61, 1125-1135 (2021).

L. G. Verga, P. C. D. Mendes, V. K. Ocampo-Restrepo and J. L. F. Da Silva. The role of site coordination on the CO2 electro-reduction pathway on stepped and defected copper surfaces, Catalysis Science and Technology 11, 2270-2781 (2021).

M. S. Ozório, S. Malladi, R. Besse and J. L. F. Da Silva. The role of A-cations in the polymorphic stability and optoelectronic properties of ASnI3 perovskites, Physical Chemistry Chemical Physics 23, 2286-2297 (2021).

P. C. D. Mendes, L. G. Verga and J. L. F. Da Silva. Ab initio screening of Pt-based transition-metal nanoalloys using descriptors derived from the adsorption and activation of CO2, Physical Chemistry Chemical Physics 23, 6029-6041 (2021).

A. B. Almeida, S. V. Buldyrev, A. M. Alencar and N. Giovambattista. How small is too small for the capillarity theory?, Journal of Physics Chemistry 125, 5335-5348 (2021).

M. P. Lima, R. Besse and J. 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 33, 025003 (2021).

N. A. M. S. Caturello, R. Besse, J. F. R. V. Silveira, M. P. Lima and J. L. F. Da Silva. First-principles insights into the role of edges in the binding mechanisms of Au4 clusters on MoSe2 nanofiakes, Physica E: Low-dimensional Systems and Nanostructures 126, 114472 (2021).

 

2020

 

M. S. Ozório, W. X. C. Oliveira, J. F. R. V. Silveira, A. F. Nogueira and J. L. F. Da Silva. Novel zero-dimensional lead-free bismuth based perovskites: from synthesis to structural and optoelectronic characterization, Materials Advances 1, 3439-3448 (2020).

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 124, 9854–9866 (2020).

N. A. M. S. Caturello, J. F. R. V. Silveira and J. L. F. Da Silva. Ab initio insights into the stabilization and binding mechanisms of MoS2 nanofiakes supported on graphene, Physical Chemistry Chemical Physics 22, 26865-26875 (2020).

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 364, 137181 (2020).

T. C. Lourenço, M. Ebadi, D. Brandell, J. L. F. Da Silva and L. T. Costa. Interfacial structures in ionic liquid based ternary electrolytes for lithium-metal batteries: a molecular dynamics study, Journal of Physical Chemistry B 124, 9648-9657 (2020).

A. C. R. Gomes, T. M. de Souza, J. L. F. Da Silva and B. R. L. Galvão. An ab initio investigation of the adsorption properties of water on binary AlSi clusters, Physical Chemistry Chemical Physics 22, 24669-24676 (2020).

R. L. H. Freire, Marcelo O. Orlandi and J. L. F. Da Silva. Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH 4 on the van der waals layered Sn3 O4 semiconductor, Physical Review Materials 4, 104002 (2020).

R. Costa-Amaral, A. Forhat, N. A. M. S. Caturello and J. L. F. Da Silva. Unveiling the nature of 3d, 4d, and 5d transition-metal adatoms interaction on MoS2(0001) monolayer: a DFT-D3 investigation, Surface Science 701, 121700 (2020).

A. P. L. Batista, A. G. S. de Oliveira-Filho and A. A. C. Braga. Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion, Theoretical Chemistry Accounts 139, (2020).

G. A. Pinheiro, J. L. F. Da Silva, M. D. Soares and M. G. Quiles. A graph-based clustering analysis of the QM9 dataset via SMILES descriptors, Proceedings of the 20th International Conference on Computational Science and its Applications ICCSA, 2020, Cagliari. Lecture Notes in Computer Science LNCS. New York: Springer, 2020, V. 12249, 421-433 (2020).

L. Cabral, V. Lopez-Richard, J. L. F. Da Silva, G. E. Marques, M. P. Lima, Y. J. Onofre, M. D. Teodoro and M. P. F. de Godoy. Insights into the nature of optically active defects of ZnO, Journal of Luminescence 227, 117536 (2020).

J. F. R. V. Silveira and J. L. F. Da Silva. Mixed halide lead-free double perovskite alloys for band gap engineering, ACS Applied Materials Energy 3, 7364-7371 (2020).

R. C. Bezerra, P. C. D. Mendes, R. R. Passos and J. 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, Physical Chemistry Chemical Physics 22, 17646-17658 (2020).

M. Srikanth, M. S. Ozório and J. L. F. Da Silva. Optical and dielectric properties of lead perovskite and iodoplumbate complexes: an ab initio study, Physical Chemistry Chemical Physics 22, 18423-18434 (2020).

H. M. Cezar, S. Canuto and K. Coutinho. DICE: a monte Carlo code for molecular simulation including the configurational bias monte Carlo Method, Journal of Chemical Information and Modeling 60, 3472-3488 (2020).

A. M. Sampaio and L. J. A. Siqueira. Ether-functionalized sulfonium ionic liquid and its binary mixtures with acetonitrile as electrolyte for electrochemical double layer capacitors: a molecular dynamics study, Journal of Physical Chemistry B 124, 6679-6689 (2020).

E. D. Vicentini, A. P. L. Batista and A. G. S. Oliveira-Filho. Computational mechanistic investigation of the Fe + CO2 → FeO + CO reaction, Physical Chemistry Chemical Physics 22, 16943-16948 (2020).

M. 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. Fischer. Contrasting structure and bonding of a copper rich and a zinc rich intermetallic Cu/Zn cluster, Inorganic Chemistry 59, 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, Fuels 275, 117790 (2020).

M. S. Ozório, K. F. Andriani and J. L. F. Da Silva. A hybrid-DFT investigation of Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)6 cluster, Physical Chemistry Chemical Physics 22, 14099-14108 (2020).

P. C. D. Mendes, V. K. Ocampo-Restrepo and J. L. F. Da Silva. Ab initio investigation of quantum size effects on the adsorption of CO2, CO, H2O, and H2 on transition-metal particles, Physical Chemistry Chemical Physics 22, 8998-9008 (2020).

L. 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, 8067-8076 (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).

D. 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).

P. 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).

R. 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).

M. 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, 31 1213-1220 (2020).

 

2019

 

R. 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).

A. 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).

H. 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).

J. 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 rutheniumoxo complexes along the oxidation reaction pathway in an aqueous environment, Journal of Physical Chemistry Letters 10, 7636–7643 (2019).

P. 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).

V. 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).

L. 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).

A. 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).

A. 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).

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

G. 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).

A. 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).

R. 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).

P. 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, 8434-8444 (2019).

C. 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).

K. 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, 7431–7439 (2019).

D. 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).

L. 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).

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 and M. J. Piotrowski. Ab initio investigation of the role of atomic radius in the structural formation of PtnTM55-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 and R. A. Fischer. The Mackay-type cluster [Cu43Al12](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 and J. L. F. Da Silva. Physical and chemical properties of unsupported (MO2)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).

J. Mucelini, R. Costa-Amaral, Y. Seminovski and J. L. F. Da Silva. Ab initio inves- tigation of the formation of ZrO2-like structures upon the adsorption of Zrn on the CeO2(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 and J. L. F. Da Silva. Size-induced phase evolution of MoSe2 nanoflakes revealed by density functional theory, The Journal of Physical Chemistry C 122, 20483–20488 (2018).

D. Meneses-Gustin, L. Cabral, M. P. Lima and 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 and J. L. F. Da Silva. Ab initio investigation of atomistic insights into the nanoflake formation of transition-metal dichalcogenides: the examples of MoS2, MoSe2, and MoTe2, The Journal of Physical Chemistry C 122, 27059–27069 (2018).

L. Cabral, F. P. Sabino, M. P. Lima, G. E. Marques, V. Lopez-Richard and 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).

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 and E. E. Fileti. Graphene/ionic liquid ultracapacitors: does ionic size correlate with energy storage performance?, New Journal of Physics 42, 18409–18417 (2018).

A. B. Almeida, N. Giovambattista, S. V. Buldyrev and 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).


Receive our Newsletter:
Captcha obrigatório
Seu e-mail foi cadastrado com sucesso!

UNICAMP - Cidade Universitária "Zeferino Vaz"
Barão Geraldo/Campinas - São Paulo | Brasil
Rua Michel Debrun, s/n, Prédio Amarelo
CEP: 13083-084
+55 (19) 3521-4605 contato@cine.org.br
Founding Sponsors
Leading Institutions
Participating Institutions
Social media & sharing icons powered by UltimatelySocial