Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC

• Grant number: 18/21401-7
• Support Opportunities: Multi-user Equipment Program
• Start date: February 01, 2019
• End date: January 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Juarez Lopes Ferreira da Silva
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Associated research grant: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications, AP.PCPE
• EMU web page: http://caqi.iqsc.usp.br/outras/clusterhpc/
• Type of equipment: Infraestrutura - Tecnologia da Informação - Computação paralela; Infraestrutura - Tecnologia da Informação - Workstations
• Manufacturer: HPE
• Model: SGI Rackable Cluster 1x SGI C2112-GP2-EX Head Node

Abstract

Multi-user high-performance computing cluster will be utilized to meet the needs of Division IV at the New Energy Innovation Center. The equipment will be installed in the Center of Informatics and Information Technology in São Carlos. (AU)

Scientific publications

(97)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

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)

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 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)

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)

FERREIRA, PEDRO H. L.; SAMPAIO, ABNER M.; SIQUEIRA, LEONARDO J. A.. Energy and power performances of binary mixtures of ionic liquids in planar and porous electrodes by molecular dynamics simulations. Electrochimica Acta, v. 410, p. 11-pg., 2022-04-01. (19/18125-0, 17/11631-2, 18/21401-7)

DIAS, A. C.; BRAGANCA, HELENA; DE MENDONCA, JOAO PAULO A.; DA SILVA, JUAREZ L. F.. Excitonic Effects on Two-Dimensional Transition-Metal Dichalcogenide Monolayers: Impact on Solar Cell Efficiency. ACS APPLIED ENERGY MATERIALS, v. 4, n. 4, p. 14-pg., 2021-04-12. (18/21401-7, 17/11631-2)

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)

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)

MORAES, PEDROIVO IVO R.; BITTENCOURT, ALBERT F. B.; ANDRIANI, KARLA F. F.; DA SILVA, JUAREZ L. F.. Theoretical Insights into Methane Activation on Transition-Metal Single-Atom Catalysts Supported on the CeO₂(111) Surface. Journal of Physical Chemistry C, v. N/A, p. 10-pg., 2023-08-11. (18/21401-7, 22/12778-5, 17/11631-2, 17/11937-4)

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)

DA SILVA, LUCAS RODRIGUES; MORAIS, FELIPE ORLANDO; DE MENDONCA, JOAO PAULO A.; GALVAO, BRENO R. L.; DA SILVA, JUAREZ L. F.. Theoretical investigation of the stability of A55-nBn nanoalloys (A, B = Al, Cu, Zn, Ag). COMPUTATIONAL MATERIALS SCIENCE, v. 215, p. 10-pg., 2022-12-01. (18/21401-7, 17/11631-2)

LIMA, MATHEUS P.; CATURELLO, NAIDEL A. M. S.; SILVA, JUAREZ L. F. DA. Ab initio investigation of the interface between Mo10S24 nanoflakes and the Au(111) surface: Interplay between interaction energy and morphology. Applied Surface Science, v. 604, p. 10-pg., 2022-08-17. (18/21401-7, 17/11631-2)

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)

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)

SOUZA, TAIANE G. F.; OLUSEGUN, SUNDAY J.; GALVAO, BRENO R. L.; DA SILVA, JUAREZ L. F.; MOHALLEM, NELCY D. S.; CIMINELLI, VIRGINIA S. T.. Mechanism of amoxicillin adsorption by ferrihydrites: Experimental and computational approaches. JOURNAL OF MOLECULAR LIQUIDS, v. 373, p. 10-pg., 2023-01-18. (17/11631-2, 18/21401-7)

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)

LOURENCO, TUANAN C.; BARROS, LETICIA M. S.; ANCHIETA, CHAYENE G.; NEPEL, THAYANE C. M.; JULIO, JULIA P. O.; DIAS, LUIS GUSTAVO; MACIEL FILHO, RUBENS; DOUBEK, GUSTAVO; DA SILVA, JUAREZ L. F.. Tuning aprotic solvent properties with long alkyl chain ionic liquid for lithium-based electrolytes. JOURNAL OF MATERIALS CHEMISTRY A, v. 10, n. 21, p. 18-pg., 2022-04-25. (17/11958-1, 18/21401-7, 17/11631-2, 19/23681-0)

DE SOUSA, RAFAEL A.; OCAMPO-RESTREPO, VIVIANNE K.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.. Ab initio study of the adsorption properties of CO2 reduction intermediates: The effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 interface. Journal of Chemical Physics, v. 156, n. 21, p. 14-pg., 2022-06-07. (21/07129-5, 19/05561-7, 18/21401-7, 17/11631-2)

LOURENCO, TUANAN C.; SIQUEIRA, LEONARDO J. A.; DIAS, LUIS G.; DA SILVA, JUAREZ L. F.. Identification of sodiation mechanisms in graphite-based negative electrodes by molecular dynamics simulations combined with potential of mean force. Electrochimica Acta, v. 468, p. 13-pg., 2023-11-10. (17/11631-2, 18/21401-7, 22/05652-5, 19/23681-0)

SCALON, LUCAS; VAYNZOF, YANA; NOGUEIRA, ANA FLAVIA; OLIVEIRA, CAIO C.. How organic chemistry can affect perovskite photovoltaics. CELL REPORTS PHYSICAL SCIENCE, v. 4, n. 5, p. 21-pg., 2023-05-17. (17/11631-2, 21/12104-1, 18/01669-5, 18/21401-7, 20/04406-5, 14/25770-6)

MORAES, ALEX S.; PINHEIRO, GABRIEL A.; LOURENC, TUANAN C.; LOPES, MAURO C.; QUILES, MARCOS G.; DIAS, LUIS G.; DA SILVA, JUAREZ L. F.. Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. N/A, p. 11-pg., 2022-09-19. (17/11631-2, 18/21401-7, 19/23681-0)

BITTENCOURT, ALBERT F. B.; VALENCA, GUSTAVO P.; DA SILVA, JUAREZ L. F.. Elucidating the Catalytic Valorization of Ethanol over Hydroxyapatite for Sustainable Butanol Production: A First-Principles Mechanistic Study. Journal of Physical Chemistry C, v. 128, n. 35, p. 11-pg., 2024-08-21. (17/11937-4, 22/12778-5, 18/21401-7, 17/11631-2)

DE MENDONCA, JOAO PAULO A.; CALDERAN, FELIPE, V; LOURENCO, TUANAN C.; QUILES, MARCOS G.; DA SILVA, JUAREZ L. F.. Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of Finite- Size Particles. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 62, n. 22, p. 10-pg., 2022-10-27. (20/05329-4, 18/21401-7, 17/11631-2, 19/23681-0)

PINHEIRO, GABRIEL A.; CALDERAN, FELIPE V.; DA SILVA, JUAREZ L. F.; QUILES, MARCOS G.; WANI, MA; KANTARDZIC, M; PALADE, V; NEAGU, D; YANG, L; CHAN, KY. The impact of low-cost molecular geometry optimization in property prediction via graph neural network. 2022 21ST IEEE INTERNATIONAL CONFERENCE ON MACHINE LEARNING AND APPLICATIONS, ICMLA, v. N/A, p. 6-pg., 2022-01-01. (21/08852-2, 17/11631-2, 18/21401-7)

TERRES, SOPHIA; SCALON, LUCAS; BRUNNER, JULIUS; HORNEBER, DOMINIK; DUERETH, JOHANNES; HUANG, SHIYU; TANIGUCHI, TAKASHI; WATANABE, KENJI; NOGUEIRA, ANA FLAVIA; HOEFLING, SVEN; et al. Exciton Diffusion in Two-dimentional Chiral Perovskites. ADVANCED OPTICAL MATERIALS, v. 13, n. 11, p. 9-pg., 2025-03-28. (21/12104-1, 17/11631-2, 18/21401-7, 20/04406-5)

RIBEIRO, ISRAEL C.; PICOLI, FELIPE D.; MORAES, PEDRO IVO R.; FONSECA, ANDRE F. V.; OLIVEIRA, LUIZ N.; NOGUEIRA, ANA FLAVIA; DA SILVA, JUAREZ L. F.. Impact of Thin Film Thickness on the Structural, Energetic and Optoelectronic Properties of Two-Dimensional FPEA₂(MA_n-1)Pb_nI_3n+1 Perovskites. ACS APPLIED ENERGY MATERIALS, v. 8, n. 6, p. 14-pg., 2025-03-12. (22/09312-4, 18/21401-7, 17/11631-2, 23/10395-4, 23/12824-0, 24/05637-1, 17/11986-5)

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)

DIAS, A. C.; BRAGANCA, HELENA; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. ( )First-principles investigation of the role of Cr in the electronic properties of the two-dimensional MoxCr1-xSe2 and WxCr1-xSe2 alloys. PHYSICAL REVIEW MATERIALS, v. 6, n. 5, p. 11-pg., 2022-05-12. (17/11631-2, 18/21401-7)

PINHEIRO, GABRIEL A.; SILVA, JUAREZ L. F.; QUILES, MARCOS G.. SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 62, n. 17, p. 13-pg., 2022-09-12. (18/21401-7, 17/11631-2, 21/08852-2)

NETO, MARIONIR M. C. B.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.; GALVAO, BRENO R. L.. The role of single-atom Rh-dopants in the adsorption properties of OH and CO on stepped Ag(211) surfaces. Physical Chemistry Chemical Physics, v. 25, n. 6, p. 11-pg., 2023-01-10. (19/05561-7, 18/21401-7, 17/11631-2, 21/07129-5)

DOS SANTOS, RAMIRO M.; ORNELAS-CRUZ, IVAN; DIAS, ALEXANDRE C.; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. Theoretical Investigation of the Role of Mixed A(+) Cations in the Structure, Stability, and Electronic Properties of Perovskite Alloys. ACS APPLIED ENERGY MATERIALS, v. 6, n. 10, p. 15-pg., 2023-05-11. (17/11631-2, 18/21401-7)

FREIRE, RAFAEL L. H.; ORLANDI, MARCELO O.; DA SILVA, JUAREZ L. F.. Ab initio investigation of the role of charge transfer in the adsorption properties of H-2, N-2, O-2, CO, NO, CO2, NO2, and CH4 on the van der Waals layered Sn3O4 semiconductor. PHYSICAL REVIEW MATERIALS, v. 4, n. 10, p. 10-pg., 2020-10-02. (17/26219-0, 17/11631-2, 18/21401-7)

PRATI, RONALDO C.; RODRIGUES, BRUNO S. M.; ARAGAO, IBERIS; SOARES, THEREZA A.; QUILES, MARCOS G.; DA SILVA, JUAREZ L. F.. The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 64, n. 4, p. 5-pg., 2024-02-12. (22/09285-7, 17/11631-2, 18/21401-7, 21/04283-3)

MENDES, RODRIGO A.; DIAS, LUIS G.; DA SILVA, JUAREZ L. F.; SIQUEIRA, LEONARDO J. A.. Sodium-ion electrolytes based on poly-ethylene oxide oligomers in dual-carbon cells: Anion size drives the charging behavior. NANO ENERGY, v. 118, p. 9-pg., 2023-10-11. (18/21401-7, 19/18125-0, 17/11631-2)

SILVA, ISABEL AMARAL; FILETI, EUDES ETERNO; SIQUEIRA, LEONARDO JOSE AMARAL. Atomistic insights into the superior performance of C60-decorated graphene supercapacitors. JOURNAL OF MOLECULAR LIQUIDS, v. 404, p. 8-pg., 2024-05-08. (22/11983-4, 18/21401-7, 19/18125-0, 17/11631-2)

ORNELAS-CRUZ, IVAN; DOS SANTOS, RAMIRO M.; GONZALEZ, JOSE E.; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. Cubic-to-hexagonal structural phase transition in metal halide compounds: a DFT study. JOURNAL OF MATERIALS CHEMISTRY A, v. 12, n. 21, p. 17-pg., 2024-04-22. (18/21401-7, 17/11631-2)

B. P. QUERNE, MATEUS; C. DIAS, ALEXANDRE; JANOTTI, ANDERSON; DA SILVA, JUAREZ L. F.; LIMA, MATHEUS P.. Tuning Excitonic Properties of Monochalcogenides via Design of Janus Structures. Journal of Physical Chemistry C, v. 128, n. 29, p. 14-pg., 2024-07-12. (18/21401-7, 17/11631-2)

RIBEIRO, ISRAEL C.; MORAES, PEDRO IVO R.; BITTENCOURT, ALBERT F. B.; DA SILVA, JUAREZ L. F.. Unveiling the impact of organic cation passivation on structural and optoelectronic properties of two-dimensional perovskites thin films. Applied Surface Science, v. 678, p. 16-pg., 2024-09-04. (22/12778-5, 23/12824-0, 18/21401-7, 17/11631-2, 17/11937-4)

CALDERAN, FELIPE, V; DE MENDONCA, JOAO PAULO A.; DA SILVA, JUAREZ L. F.; QUILES, MARCOS G.. Guided Clustering for Selecting Representatives Samples in Chemical Databases. COMPUTATIONAL SCIENCE AND ITS APPLICATIONS-ICCSA 2023 WORKSHOPS, PART VIII, v. 14111, p. 17-pg., 2023-01-01. (18/21401-7, 22/09285-7, 17/11631-2)

MOCELIM, MAURICIO; SANTOS, MYLENA N.; BITTENCOURT, ALBERT F. B.; LOURENCO, TUANAN C.; DA SILVA, JUAREZ L. F.. Theoretical investigation of (La₄O₆)_n, (La₂Ce₂O₇)_n, and (Ce₄O₈)_n nanoclusters (n=10, 18): Temperature effects and O-vacancy formation. Journal of Chemical Physics, v. 160, n. 18, p. 14-pg., 2024-05-14. (22/12778-5, 19/23681-0, 18/21401-7, 22/05652-5, 20/10532-3, 17/11631-2, 17/11937-4)

SCALON, LUCAS; NEW, ARIANNE; GE, ZIYUAN; MONDAL, NAVENDU; CAMPOS, RAQUEL DANTAS; QUARTI, CLAUDIO; BELJONNE, DAVID; NOGUEIRA, ANA FLAVIA; BAKULIN, ARTEM A.; VAYNZOF, YANA. Understanding and Controlling the Photoluminescence Line Shapes of 2D Perovskites with Chiral Methylbenzylammonium-Based Cations. CHEMISTRY OF MATERIALS, v. 36, n. 9, p. 12-pg., 2024-04-16. (20/04406-5, 18/21401-7, 17/11986-5, 21/12104-1)

REGIS, NATAN M.; SILVA, JUAREZ L. F. DA; LIMA, MATHEUS P.. Ab initio investigation of the adsorption properties of molecules on MoS2 pristine and with sulfur vacancy. MATERIALS TODAY COMMUNICATIONS, v. 38, p. 11-pg., 2023-12-09. (18/21401-7, 17/11631-2)

PENA, LUCAS B.; DA SILVA, LUCAS R.; DA SILVA, JUAREZ L. F.; GALVAO, BRENO R. L.. Underlying mechanisms of gold nanoalloys stabilization. Journal of Chemical Physics, v. 159, n. 24, p. 13-pg., 2023-12-28. (18/21401-7, 17/11631-2)

FONSECA, HENRIQUE A. B.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.. Theoretical Tuning of the Cu/S Ratio on Two-Dimensional CuS_x Materials for the CO₂ Electrochemical Reduction Reaction. Journal of Physical Chemistry C, v. 127, n. 50, p. 11-pg., 2023-12-12. (21/05728-9, 19/05561-7, 18/21401-7, 21/07129-5, 17/11631-2)

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. (18/21401-7, 17/11631-2, 17/11986-5)

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)

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)

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)

SZOSTAK, RODRIGO; GONCALVES, AGNALDO DE SOUZA; FREITAS, JILIAN NEI DE; MARCHEZI, PAULO E.; ARAUJO, FRANCINEIDE LOPES DE; TOLENTINO, HELIO CESAR NOGUEIRA; TONEY, MICHAEL F.; MARQUES, FRANCISCO DAS CHAGAS; NOGUEIRA, ANA FLAVIA. In Situ and Operando Characterizations of Metal Halide Perovskite and Solar Cells: Insights from Lab-Sized Devices to Upscaling Processes. CHEMICAL REVIEWS, v. 123, n. 6, p. 77-pg., 2023-03-06. (17/11631-2, 17/11986-5, 21/01357-6, 18/21401-7, 17/12582-5, 20/14451-8)

DIAS, ALEXANDRE C.; SILVEIRA, JULIAN F. R. V.; QU, FANYAO. WanTiBEXOS: A Wannier based Tight Binding code for electronic band structure, excitonic and optoelectronic properties of solids. COMPUTER PHYSICS COMMUNICATIONS, v. 285, p. 16-pg., 2022-12-28. (17/11631-2, 18/21401-7)

MENDES, RODRIGO A.; DIAS, LUIS G.; SILVA, JUAREZ L. F. DA; SIQUEIRA, LEONARDO J. A.. Unveiling the mutual ion-storage mechanism of dual-carbon NaTFSI-WiSE Cells: A molecular dynamics study. Carbon, v. 205, p. 11-pg., 2023-01-31. (19/18125-0, 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)

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)

QUERNE, MATEUS B. P.; BRACHT, JEAN M.; DA SILVA, JUAREZ L. F.; JANOTTI, ANDERSON; LIMA, MATHEUS P.. Crystal structure and electrical and optical properties of two-dimensional group-IV monochalcogenides. PHYSICAL REVIEW B, v. 108, n. 8, p. 11-pg., 2023-08-07. (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)

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)

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)

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 H₂, CO, CH₄ and CH₃OH on the Fe₁₃, Co₁₃, Ni₁₃ and Cu₁₃ clusters. Physical Chemistry Chemical Physics, v. 23, n. 14, p. 13-pg., 2021-03-04. (17/11631-2, 18/21401-7, 18/11152-0)

SCALON, LUCAS; BRUNNER, JULIUS; GUAITA, MARIA GABRIELLA DETONE; SZOSTAK, RODRIGO; ALBALADEJO-SIGUAN, MIGUEL; KODALLE, TIM; GUERRERO-LEON, L. ANDRES; SUTTER-FELLA, CAROLIN M.; OLIVEIRA, CAIO C.; VAYNZOF, YANA; et al. Tuning Phase Purity in Chiral 2D Perovskites. ADVANCED OPTICAL MATERIALS, v. N/A, p. 13-pg., 2023-07-27. (21/12104-1, 21/01357-6, 18/21401-7, 20/04406-5, 14/25770-6)

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)

SAMPAIO, ABNER M.; SILVEIRA, JULIAN F. R. V.; DIAS, LUIS G.; DA SILVA, JUAREZ L. F.; SIQUEIRA, LEONARDO J. A.. Adsorption of ionic liquids forming species on Ti(3)C(2)T(x )MXenes surfaces by first-principle calculations. FLATCHEM, v. 35, p. 14-pg., 2022-08-10. (19/18125-0, 17/11631-2, 18/21401-7)

COLLACIQUE, MATHEUS N.; OCAMPO-RESTREPO, VIVIANNE K.; DA SILVA, JUAREZ L. F.. Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO2 on 3d, 4d, and 5d transition-metal clusters. Journal of Chemical Physics, v. 156, n. 12, p. 9-pg., 2022-03-28. (18/21401-7, 17/11631-2)

OZORIO, MAILDE S.; DIAS, A. C.; SILVEIRA, JULIAN F. R., V; DA SILVA, JUAREZ L. F.. Theoretical Investigation of the Role of Anion and Trivalent Cation Substitution in the Physical Properties of Lead-Free Zero-Dimensional Perovskites. Journal of Physical Chemistry C, v. 126, n. 16, p. 11-pg., 2022-04-28. (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. (18/21401-7, 17/11631-2)

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)

BARTAQUIM, EDUARDO O.; BEZERRA, RAQUEL C.; BITTENCOURT, ALBERT F. B.; DA SILVA, JUAREZ L. F.. Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface. Physical Chemistry Chemical Physics, v. 24, n. 34, p. 9-pg., 2022-08-07. (18/21401-7, 17/11631-2)

KHALID, MOHMMAD; FONSECA, HENRIQUE A. B.; VERGA, LUCAS G.; HATSHAN, MOHAMMAD RAFE; DA SILVA, JUAREZ L. F.; VARELA, HAMILTON; SHAHGALDI, SAMANEH. Facile synthesis of Ru nanoclusters embedded in carbonaceous shells for hydrogen evolution reaction in alkaline and acidic media. JOURNAL OF ELECTROANALYTICAL CHEMISTRY, v. 929, p. 10-pg., 2023-01-04. (18/21401-7, 17/11631-2, 19/05561-7, 21/07129-5, 21/05728-9)

TORRES, ISRAEL S.; DA SILVA, JUAREZ L. F.; LIMA, MATHEUS P.. The Role of M3+Substitutional Doping (M = In, Sb, Bi) in the Passivation of the alpha-CsPbI3(100) Surface. Journal of Physical Chemistry C, v. N/A, p. 9-pg., 2023-01-23. (18/21401-7, 17/11631-2)

CHAGAS, LUCAS G.; DA SILVA, JUAREZ L. F.; LIMA, MATHEUS P.. Role of Jahn-Teller distortion in the relative stability between the black and yellow phases of transition metal doped CsSnI3 perovskites. PHYSICAL REVIEW B, v. 109, n. 1, p. 11-pg., 2024-01-26. (18/21401-7, 17/11631-2)

VERGA, LUCAS G.; WANG, YUNZHE; CHAKRABORTY, TANMOY; DA SILVA, JUAREZ L. F.; MUELLER, TIM. The effects of near-surface atomic order on the catalytic properties of Cu₃Au and CuAu₃ intermetallics for the CO₂ reduction reaction. CATALYSIS SCIENCE & TECHNOLOGY, v. 13, n. 22, p. 16-pg., 2023-10-18. (19/05561-7, 18/21401-7, 17/11631-2, 21/07129-5)

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)

SCALON, LUCAS; SZOSTAK, RODRIGO; ARAUJO, FRANCINEIDE L.; ADRIANI, KARLA F.; SILVEIRA, JULIAN F. R., V; OLIVEIRA, WILLIAN X. C.; DA SILVA, JUAREZ L. F.; OLIVEIRA, CAIO C.; NOGUEIRA, ANA FLAVIA. Improving the Stability and Efficiency of Perovskite Solar Cells by a Bidentate Anilinium Salt. JACS AU, v. 2, n. 6, p. 7-pg., 2022-06-27. (18/01669-5, 17/11631-2, 20/04406-5, 20/14451-8, 17/12582-5, 19/08257-7, 18/21401-7, 18/11152-0, 14/25770-6)

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)

RIBEIRO, ISRAEL C.; MORAES, PEDRO IVO R.; BITTENCOURT, ALBERT F. B.; DA SILVA, JUAREZ L. F.. Role of the Adsorption of Alkali Cations on Ultrathin n-Layers of Two-Dimensional Perovskites. Journal of Physical Chemistry C, v. 127, n. 28, p. 11-pg., 2023-07-07. (18/21401-7, 22/12778-5, 17/11631-2, 17/11937-4)

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. (18/21401-7, 17/11631-2, 17/09077-7)

PINHEIRO, GABRIEL A.; DA SILVA, JUAREZ L. F.; SOARES, MARINALVA D.; QUILES, MARCOS G.; GERVASI, O; MURGANTE, B; MISRA, S; GARAU, C; BLECIC, I; TANIAR, D; et al. A Graph-Based Clustering Analysis of the QM9 Dataset via SMILES Descriptors. COMPUTATIONAL SCIENCE AND ITS APPLICATIONS - ICCSA 2020, PT I, v. 12249, p. 13-pg., 2020-01-01. (17/11631-2, 16/23642-6, 18/21401-7)

SCALON, LUCAS; FREITAS, FLAVIO SANTOS; MARQUES, FRANCISCO DAS CHAGAS; NOGUEIRA, ANA FLAVIA. Tiny spots to light the future: advances in synthesis, properties, and application of perovskite nanocrystals in solar cells. NANOSCALE, v. 15, n. 3, p. 35-pg., 2022-12-20. (17/11631-2, 18/21401-7, 20/04406-5)

GRIFFITH, M. A. R.; RUFO, S.; DIAS, ALEXANDRE C.; DA SILVA, JUAREZ L. F.. Enhancing topological Weyl Semimetals by Janus transition-metal dichalcogenides structures. COMPUTATIONAL MATERIALS SCIENCE, v. 218, p. 10-pg., 2022-12-29. (17/11631-2, 18/21401-7)

FIATES, JULIANE; RATOCHINSKI, RAFAEL H.; LOURENCO, TUANAN C.; DA SILVA, JUAREZ L. F.; DIAS, LUIS G.. Fluoroalkoxyaluminate-based ionic liquids as electrolytes for sodium-ion batteries. JOURNAL OF MOLECULAR LIQUIDS, v. 369, p. 12-pg., 2023-01-01. (17/11631-2, 18/21401-7, 19/23681-0)

LIMA, MATHEUS P.; BESSE, RAFAEL; DA SILVA, JUAREZ L. F.. Ab initioinvestigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example ofh-BN/SnTe/h-BN. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 33, n. 2, p. 7-pg., 2021-01-13. (17/09077-7, 18/21401-7, 17/11631-2, 13/07375-0)

PERAC, CARINA S. T.; ANDRIANI, KARLA F.; PIOTROWSKI, MAURICIO J.; DA SILVA, JUAREZ L. F.. Ab Initio Investigation of CH4 Dehydrogenation on a (CeO2)(10) Cluster. Journal of Physical Chemistry C, v. N/A, p. 12-pg., 2022-07-15. (19/05561-7, 17/11631-2, 21/03357-3, 18/21401-7, 18/11152-0)

CABRAL, L.; LOPEZ-RICHARD, VICTOR; DA SILVA, JUAREZ L. F.; MARQUES, G. E.; LIMA, MATHEUS P.; ONOFRE, Y. J.; TEODORO, M. D.; DE GODOY, M. P. F.. Insights into the nature of optically active defects of ZnO. Journal of Luminescence, v. 227, p. 10-pg., 2020-11-01. (17/11631-2, 16/10973-4, 13/18719-1, 18/21401-7, 18/20729-9, 14/19142-2, 14/07375-2)

GONZALEZ, JOSE E.; BESSE, RAFAEL; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 64, n. 4, p. 13-pg., 2024-02-13. (18/21401-7, 17/11631-2)

SOUZA, TIAGO M.; PENA, LUCAS B.; DA SILVA, JUAREZ L. F.; GALVAO, BRENO R. L.. Data-driven stabilization of Ni_mPd_n-m nanoalloys: a study using density functional theory and data mining approaches. Physical Chemistry Chemical Physics, v. 26, n. 22, p. 14-pg., 2024-05-20. (18/21401-7, 17/11631-2)

SANTOS, MYLENA N.; LOURENCO, TUANAN C.; MOCELIM, MAURICIO; DA SILVA, JUAREZ L. F.. Theoretical study of the structural and energetic properties of Ce_1-xZr_xO₂ nanoparticles via molecular dynamics simulations. Physical Chemistry Chemical Physics, v. 26, n. 25, p. 16-pg., 2024-05-20. (19/23681-0, 18/21401-7, 22/05652-5, 20/10532-3, 17/11631-2)

INUI, GUILHERME K.; BESSE, RAFAEL; GONZALEZ, JOSE E.; DA SILVA, JUAREZ L. F.. Atomic-scale insights in the interplay of chemical composition and chirality in two-dimensional chiral perovskites. Physical Chemistry Chemical Physics, v. 26, n. 23, p. 13-pg., 2024-05-23. (22/06925-5, 18/21401-7, 17/11631-2)

SOUSA, BIANCA P.; LOURENCO, TUANAN C.; ANCHIETA, CHAYENE G.; NEPEL, THAYANE C. M.; FILHO, RUBENS M.; DA SILVA, JUAREZ L. F.; DOUBEK, GUSTAVO. Direct Evidence of Reversible Changes in Electrolyte and its Interplay with LiO₂ Intermediate in Li-O₂ Batteries. SMALL, v. 20, n. 31, p. 11-pg., 2024-04-12. (17/11958-1, 19/23681-0, 18/21401-7, 17/11986-5, 22/05652-5, 17/11631-2)

DANELON, JOAO G.; SANTOS, RAMIRO M.; DIAS, ALEXANDRE C.; DA SILVA, JUAREZ L. F.; LIMA, MATHEUS P.. Contrasting the stability, octahedral distortions, and optoelectronic properties of 3D MABX₃ and 2D (BA)₂(MA)B₂X₇ (B = Ge, Sn, Pb; X = Cl, Br, I) perovskites. Physical Chemistry Chemical Physics, v. 26, n. 10, p. 19-pg., 2024-02-07. (18/21401-7, 17/11631-2)

FROEMBGEN, TOM; ZABY, PAUL; ALIZADEH, VAHIDEH; DA SILVA, JUAREZ L. F.; KIRCHNER, BARBARA; LOURENCO, TUANAN C.. Lessons Learned on Obtaining Reliable Dynamic Properties for Ionic Liquids. ChemPhysChem, v. N/A, p. 15-pg., 2025-02-18. (17/11631-2, 18/21401-7, 19/23681-0, 22/05652-5)

BUEHLER, RAPHAEL; SCHUETZ, MAX; ANDRIANI, KARLA F.; QUILES, MARCOS G.; DE MENDONCA, JOAO PAULO A.; OCAMPO-RESTREPO, VIVIANNE K.; STEPHAN, JOHANNES; LING, SOPHIA; KAHLAL, SAMIA; SAILLARD, JEAN-YVES; et al. A living library concept to capture the dynamics and reactivity of mixed-metal clusters for catalysis. NATURE CHEMISTRY, v. N/A, p. 10-pg., 2025-01-23. (17/11631-2, 18/21401-7)