EMU concedido no processo 2017/11631-2: cluster computacional de alto desempenho - ENIAC

• Processo: 18/21401-7
• Linha de fomento: Auxílio à Pesquisa - Programa Equipamentos Multiusuários
• Vigência: 01 de fevereiro de 2019 - 31 de janeiro de 2026
• Área do conhecimento: Ciências Exatas e da Terra - Química - Físico-química
• Pesquisador responsável: Juarez Lopes Ferreira da Silva
• Beneficiário: Juarez Lopes Ferreira da Silva
• Instituição-sede: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brasil
• Vinculado ao auxílio: 17/11631-2 - Ciência Computacional de Materiais, AP.PCPE
• Assunto(s): Química computacional Aprendizado computacional Supercapacitores Baterias Células solares Computação em cluster Metano Equipamentos multiusuários Aquisição de equipamentos
• Página web do EMU: http://caqi.iqsc.usp.br/outras/clusterhpc/
• Tipo de equipamento: Infraestrutura - Tecnologia da Informação - Computação paralela; Infraestrutura - Tecnologia da Informação - Workstations
• Fabricante: HPE
• Modelo: SGI Rackable Cluster 1x SGI C2112-GP2-EX Head Node

Resumo

Cluster computacional de alto-desempenho multi-usuário será utilizando para atender as necessidades da Divisão IV no Centro de Inovação em Novas Energias. O equipamento será instalado no Centro de Informática e Tecnologia de Informação em São Carlos. (AU)

Publicações científicas

(33)

(Referências obtidas automaticamente do Web of Science e do SciELO, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores)

LOURENCO, TUANAN C.; EBADI, MAHSA; BRANDELL, DANIEL; DA SILVA, JUAREZ L. F.; COSTA, LUCIANO T.. Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study. Journal of Physical Chemistry B, v. 124, n. 43, p. 9648-9657, OCT 29 2020. (17/11631-2, 18/21401-7)

BATISTA, KRYS E. A.; SOARES, MARINALVA D.; QUILES, MARCOS G.; PIOTROWSKI, MAURICIO J.; DA SILVA, JUAREZ L. F.. Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 5, p. 2294-2301, MAY 24 2021. (18/21401-7, 17/11631-2, 19/05561-7)

FREITAS, LUIS PAULO M.; ESPIRITO SANTO, ANDERSON A.; LOURENCO, TUANAN C.; DA SILVA, JUAREZ L. F.; FELICIANO, GUSTAVO TROIANO. 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, v. 37, n. 26, p. 8014-8023, JUL 6 2021. (19/23681-0, 17/11631-2, 18/21401-7)

OZORIO, MAILDE S.; ANDRIANI, KARLA F.; DA SILVA, JUAREZ L. F.. A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)(6)cluster. Physical Chemistry Chemical Physics, v. 22, n. 25, p. 14099-14108, JUL 7 2020. (18/21401-7, 18/11152-0, 17/11631-2)

CATURELLO, NAIDEL A. M. S.; BESSE, RAFAEL; SILVEIRA, JULIAN F. R. V.; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. First-principles insights into the role of edges in the binding mechanisms of Au-4 clusters on MoSe2 nanoflakes. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, v. 126, FEB 2021. (17/09077-7, 17/11631-2, 18/21401-7)

BRASIL, HENRIQUE; BITTENCOURT, ALBERT F. B.; YOKOO, KATHLEN C. E. S.; MENDES, PAULO C. D.; VERGA, LUCAS G.; ANDRIANI, KARLA F.; LANDERS, RICHARD; DA SILVA, JUAREZ L. F.; VALENCA, GUSTAVO P.. ynthesis modification of hydroxyapatite surface for ethanol conversion: The role of the acidic/basic sites rati. JOURNAL OF CATALYSIS, v. 404, p. 802-813, DEC 2021. (17/11631-2, 18/11152-0, 19/05561-7, 18/21401-7)

OCAMPO-RESTREPO, VIVIANNE K.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.. b Initio Study of the C-O Bond Dissociation in CO2 Reduction by Redox and Carboxyl Routes on 3d Transition Metal System. Journal of Physical Chemistry C, v. 125, n. 48, p. 26296-26306, DEC 9 2021. (17/11631-2, 19/05561-7, 18/21401-7)

MENDES, PAULO C. D.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.. Ab initio screening of Pt-based transition-metal nanoalloys using descriptors derived from the adsorption and activation of CO2. Physical Chemistry Chemical Physics, v. 23, n. 10, p. 6029-6041, MAR 14 2021. (18/21401-7, 17/11631-2, 19/05561-7)

MUCELINI, JOHNATAN; QUILES, MARCOS G.; PRATI, RONALDO C.; DA SILVA, JUAREZ L. F.. Correlation-Based Framework for Extraction of Insights from Quantum Chemistry Databases: Applications for Nanoclusters. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 3, p. 1125-1135, MAR 22 2021. (17/11631-2, 18/21401-7, 18/11152-0)

OZORIO, MAILDE S.; OLIVEIRA, WILLIAN X. C.; SILVEIRA, JULIAN F. R. V.; NOGUEIRA, ANA FLAVIA; DA SILVA, JUAREZ L. F.. Novel zero-dimensional lead-free bismuth based perovskites: from synthesis to structural and optoelectronic characterization. MATERIALS ADVANCES, v. 1, n. 9, p. 3439-3448, DEC 1 2020. (17/11986-5, 17/11631-2, 18/21401-7)

ZIBORDI-BESSE, LARISSA; VERGA, LUCAS G.; OCAMPO-RESTREPO, VIVIANNE K.; DA SILVA, JUAREZ L. F.. Ab initio investigation of the formation mechanism of nano-interfaces between 3d-late transition-metals and ZrO2 nanoclusters. Physical Chemistry Chemical Physics, v. 22, n. 15, p. 8067-8076, APR 21 2020. (19/05561-7, 17/11631-2, 18/21401-7)

ANDRIANI, KARLA F.; FELICIO-SOUSA, PRISCILLA; MORAIS, FELIPE ORLANDO; DA SILVA, JUAREZ L. F.. ole of quantum-size effects in the dehydrogenation of CH4 on 3d TMn clusters: DFT calculations combined with data minin. CATALYSIS SCIENCE & TECHNOLOGY, v. 12, n. 3, DEC 2021. (18/21401-7, 18/11152-0)

DIAS, A. C.; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites. Journal of Physical Chemistry C, v. 125, n. 35, SI, p. 19142-19155, SEP 9 2021. (18/21401-7, 17/11631-2)

MENDES, PAULO C. D.; OCAMPO-RESTREPO, VIVIANNE K.; DA SILVA, JUAREZ L. F.. Ab initio investigation of quantum size effects on the adsorption of CO2, CO, H2O, and H-2 on transition-metal particles. Physical Chemistry Chemical Physics, v. 22, n. 16, p. 8998-9008, APR 28 2020. (17/11631-2, 18/21401-7)

ANDRIANI, KARLA FURTADO; MUCELINI, JOHNATAN; DA SILVA, JUAREZ L. F.. Methane dehydrogenation on 3d 13-atom transition-metal clusters: A density functional theory investigation combined with Spearman rank correlation analysis. FUEL, v. 275, SEP 1 2020. (18/21401-7, 18/11152-0, 17/11631-2)

OZORIO, MAILDE S.; SRIKANTH, MALLADI; BESSE, RAFAEL; DA SILVA, JUAREZ L. F.. The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI(3) perovskites. Physical Chemistry Chemical Physics, v. 23, n. 3, p. 2286-2297, JAN 21 2021. (17/11631-2, 18/16801-6, 17/09077-7, 18/21401-7)

BESSE, RAFAEL; SILVEIRA, V, JULIAN F. R.; JIANG, ZEYU; WEST, DAMIEN; ZHANG, SHENGBAI; DA SILVA, JUAREZ L. F.. Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures. 2D MATERIALS, v. 8, n. 4, OCT 2021. (19/09276-5, 17/09077-7, 17/11631-2, 18/21401-7)

BITTENCOURT, ALBERT F. B.; MENDES, PAULO C. D.; VALENCA, GUSTAVO P.; DA SILVA, JUAREZ L. F.. Acid-base properties of hydroxyapatite(0001) by the adsorption of probe molecules: An ab initio investigation. PHYSICAL REVIEW MATERIALS, v. 5, n. 7, JUL 26 2021. (17/11631-2, 18/21401-7)

SILVEIRA, V, JULIAN F. R.; BESSE, RAFAEL; DA SILVA, JUAREZ L. F.. Stacking Order Effects on the Electronic and Optical Properties of Graphene/Transition Metal Dichalcogenide Van der Waals Heterostructures. ACS APPLIED ELECTRONIC MATERIALS, v. 3, n. 4, p. 1671-1680, APR 27 2021. (17/09077-7, 18/21401-7, 17/11631-2)

DE MENDONCA, JOAO PAULO A.; LOURENCO, TUANAN C.; FREITAS, LUIS PAULO M.; SANTO, ANDERSON A. E.; FELICIANO, GUSTAVO T.; DA SILVA, JUAREZ L. F.. Molecular dynamics investigation of the structural and energetic properties of CeO2-MOx (M = Gd, La, Ce, Zr) nanoparticles. MATERIALS ADVANCES, SEP 2021. (19/23681-0, 17/11631-2, 18/21401-7)

BEZERRA, RAQUEL C.; MENDES, PAULO C. D.; PASSOS, RAIMUNDO R.; DA SILVA, JUAREZ L. F.. Ab initioinvestigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(100) surfaces. Physical Chemistry Chemical Physics, v. 22, n. 31, p. 17646-17658, AUG 21 2020. (18/21401-7, 17/11631-2)

SRIKANTH, MALLADI; OZORIO, MAILDE S.; DA SILVA, JUAREZ L. F.. Optical and dielectric properties of lead perovskite and iodoplumbate complexes: anab initiostudy. Physical Chemistry Chemical Physics, v. 22, n. 33, p. 18423-18434, SEP 7 2020. (18/21401-7, 17/11631-2, 18/16801-6)

RASTEIRO, LETICIA F.; DE SOUSA, RAFAEL A.; VIEIRA, LUIZ H.; OCAMPO-RESTREPO, VIVIANNE K.; VERGA, LUCAS G.; ASSAF, JOSE M.; DA SILVA, JUAREZ L. F.; ASSAF, ELISABETE M.. Insights into the alloy-support synergistic effects for the CO2 hydrogenation towards methanol on oxide-supported Ni5Ga3 catalysts: An experimental and DFT study. APPLIED CATALYSIS B-ENVIRONMENTAL, v. 302, MAR 2022. (17/11631-2, 15/06246-7, 19/05561-7, 18/21401-7, 18/12021-6, 14/50279-4, 17/22671-5, 19/22260-0)

MORAIS, FELIPE ORLANDO; ANDRIANI, KARLA F.; DA SILVA, JUAREZ L. F.. Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k-means Clustering Algorithm. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 7, p. 3411-3420, JUL 26 2021. (18/21401-7, 17/11631-2, 18/11152-0)

BEZERRA, RAQUEL C.; DE MENDONCA, JOAO PAULO A.; MENDES, PAULO C. D.; PASSOS, RAIMUNDO R.; DA SILVA, JUAREZ L. F.. Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and 5d transition-metal clusters. Physical Chemistry Chemical Physics, v. 23, n. 32, JUL 2021. (18/21401-7, 17/11631-2)

SILVEIRA, V, JULIAN F. R.; DA SILVA, JUAREZ L. F.. Mixed Halide Lead-free Double Perovskite Alloys for Band Gap Engineering. ACS APPLIED ENERGY MATERIALS, v. 3, n. 8, p. 7364-7371, AUG 24 2020. (18/21401-7, 17/11631-2)

FELICIO-SOUSA, PRISCILLA; ANDRIANI, KARLA F.; DA SILVA, JUAREZ L. F.. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H-2, CO, CH4 and CH3OH on the Fe-13, Co-13, Ni-13 and Cu-13 clusters dagger. Physical Chemistry Chemical Physics, MAR 2021. (17/11631-2, 18/21401-7, 18/11152-0)

FONSECA, HENRIQUE A. B.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.. Ab Initio Study of CO2 Activation on Pristine and Fe-Decorated WS2 Nanoflakes. Journal of Physical Chemistry A, v. 125, n. 36, p. 7769-7777, SEP 16 2021. (19/05561-7, 18/17462-0, 18/21401-7, 17/11631-2)

GOMES, ALEXANDRE C. R.; DE SOUZA, TIAGO M.; DA SILVA, JUAREZ L. F.; GALVAO, BRENO R. L.. An ab initio investigation of the adsorption properties of water on binary AlSi clusters. Physical Chemistry Chemical Physics, v. 22, n. 42, p. 24669-24676, NOV 14 2020. (18/21401-7, 17/11631-2)

CATURELLO, NAIDEL A. M. S.; SILVEIRA, V, JULIAN F. R.; DA SILVA, JUAREZ L. F.. Ab initio insights into the stabilization and binding mechanisms of MoS2 nanoflakes supported on graphene. Physical Chemistry Chemical Physics, v. 22, n. 46, p. 26865-26875, DEC 14 2020. (18/21401-7, 17/11631-2)

VERGA, LUCAS G.; MENDES, PAULO C. D.; OCAMPO-RESTREPO, VIVIANNE K.; DA SILVA, JUAREZ L. F.. xploring the adsorption site coordination as a strategy to tune copper catalysts for CO2 electro-reductio. CATALYSIS SCIENCE & TECHNOLOGY, v. 12, n. 3, p. 869-879, FEB 7 2022. (17/11631-2, 18/21401-7, 19/05561-7, 21/07129-5)

LOURENCO, TUANAN C.; DIAS, LUIS GUSTAVO; DA SILVA, JUAREZ L. F.. Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries. ACS APPLIED ENERGY MATERIALS, v. 4, n. 5, p. 4444-4458, MAY 24 2021. (18/21401-7, 17/11631-2, 19/23681-0)

DE SOUZA, RAFAEL MAGLIA; LOURENCO, TUANAN C.; AMARAL DE SIQUEIRA, LEONARDO JOSE; KARTTUNEN, MIKKO; DA SILVA, JUAREZ L. F.; DIAS, LUIS GUSTAVO. Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid. JOURNAL OF MOLECULAR LIQUIDS, v. 338, SEP 15 2021. (18/21401-7, 17/26102-5, 17/11631-2, 19/23681-0, 18/13867-6, 19/18125-0)