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CCES - Center for Computational Engineering and Sciences

Grant number: 13/08293-7
Support Opportunities:Research Grants - Research, Innovation and Dissemination Centers - RIDC
Duration: June 01, 2013 - May 31, 2025
Field of knowledge:Interdisciplinary Subjects - Chemistry - Physical-Chemistry
Principal Investigator:Munir Salomao Skaf
Grantee:Munir Salomao Skaf
Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Pesquisadores principais:
Claudia Maria Bauzer Medeiros ; Douglas Soares Galvão ; Edson Borin ; Euclides de Mesquita Neto ; Guido Costa Souza de Araújo ; Leandro Martinez ; Martin Tygel ; Paulo Sollero ; Renato Pavanello ; Rodolfo Jardim de Azevedo ; William Roberto Wolf
Associated researchers:Alex Antonelli ; Daniel Laria ; Dario Estrin ; Gonçalo Amarante Guimarães Pereira ; Guilherme Pimentel Telles ; Julio Cesar dos Reis ; Marcelo Falsarella Carazzolle ; Martin Schanz ; Maurice de Koning ; Nelson Henrique Morgon ; Peter Jacob Rossky ; Rogério Custodio ; Sandra Eliza Fontes de Avila ; Vera Nisaka Solferini ; Victor Salvador Batista ; Zanoni Dias
Associated grant(s):23/03748-8 - DEVELOPMENTS AND APPLICATIONS OF COMPUTATIONAL METHODS TO SIMULATE SOFT MATTER, AV.EXT
19/17874-0 - Multi-user Equipmente approved in grant 2013/08293-7, KAHUNA upgrade - HPE Apollo Gen10 supercomputer, AP.EMU
19/07470-9 - Geo-spatial processing of IoT streams in digital agriculture: the case for actor database systems, AP.R SPRINT
 + associated grants 17/50155-1 - Textured nanostructured based devices for energy and sensing applications, AP.R SPRINT
17/11538-2 - Multi-scale modeling of carbon nanotube based artificial muscles, AV.BR
13/50376-7 - Applying speculative parallelism and feedback-directed optimization to improve performance, AP.R
13/50381-0 - In silico screening and understanding of advanced nano-materials for molecular capture related to clean energy applications, AP.R - associated grants
Associated scholarship(s):22/14690-8 - Few-Shot Scene Recognition, a New Proxy Task for Child Sexual Abuse Material Detection, BP.PD
23/03308-8 - Computational study of secondary structure stability of peptide in solvents mixtures, BP.IC
23/03328-9 - Machine Learning Under The Hood: Efficient Accelerators for Deep Networks and its Applicability in Scientific Computation, BP.DR
 + associated scholarships 22/09196-4 - Improving the understanding of unsteady aerodynamic flows via high-fidelity simulations, analytical modeling and deep learning techniques, BP.PD
22/07372-0 - Molecular modeling of enzymes active on lignocellulosic substrates, BP.DR
22/04703-5 - Molecular dynamics simulations of enzymes of biotechnological interest, BP.PD
22/04810-6 - Computational investigation of Glycoside Hydrolases (GHs) structural dynamics and stability in the presence of industrially relevant co-solvents, BP.PD
22/04695-2 - Reaction mechanisms of enzymes and catalytic enhancement based on transition states and machine learning algorithms, BP.PD
21/02493-0 - Diurnal variation of transcripts and metabolites of sugarcane and energy-cane: an integrated analysis of transcriptomics and metabolomics, BP.DR
22/00250-6 - On the Tunable Wettability and Tribological Features of Smart Surfaces, BP.DR
22/00464-6 - High-fidelity simulations and data-driven analysis of transitional and turbulent compressible flows over airfoils, BP.DR
21/06415-4 - Design of FPGA accelerators for applications in Engineering and Sciences, BP.PD
22/00256-4 - Statistics of turbulent boundary layers developing under different pressure gradients, BP.MS
21/09355-2 - Providing fault tolerance for OpenMP target-based applications, BP.DR
21/03224-3 - High-performance computing and molecular dynamics, BP.PD
20/07391-9 - Topology optimization of piezoelectric devices using piezocomposite metamaterials, BP.DR
20/08475-1 - Increasing efficiency of task parallelism in GPU clusters for scientific workloads, BP.DR
19/19619-7 - Generating unlimited skin lesion images with generative adversarial networks, BP.DR
20/04549-0 - Solvent effects on protein folding thermodynamics, BP.DR
20/04916-3 - Effects of common ion and multiple electrolytes on the protein solvation by ionic liquids, BP.DR
19/19389-1 - Semantic interoperability of scientific datasets, BP.PD
19/26196-5 - Large-eddy simulations of supersonic axial turbines, BP.DR
19/19662-0 - Mesoscopic architecture of lignocellulosic fibers, BP.PD
19/25588-7 - Multiscale modeling and optimization of additively manufactured composite bone implants using the boundary element method and molecular dynamics, BP.DR
19/12914-3 - Integrated multi-omics analysis and metabolic network simulations applied to Saccharomyces cerevisiae for second generation ethanol production, BP.PD
19/24041-4 - #PraCegoVer: automatic image audiodescription, BP.IC
19/15018-9 - Multi-scale modeling of carbon nanotube-based artificial muscles, BP.PD
19/19237-7 - Exploring the potentialities of artificial neural networks on metamaterials topological design, BP.DR
19/15105-9 - Multi-scale Modeling of Hydrogen Storage in Metal-Organic Frameworks (MOFs), BP.PD
19/17007-4 - Protein modeling of enzymes and complexes associated with the degradation of cellulose, BP.PD
19/19179-7 - Flow control strategies for unsteady flows involving transition and turbulence, BP.DR
19/17350-0 - Molecular modeling of carbohydrate-modifying enzymes, BP.DR
19/17371-8 - Molecular dynamics of enzymes for glycan saccharification, BP.DR
19/12792-5 - Algorithms, methods and tools to migrate high-performance computing science and engineering applications to the cloud, BP.PD
19/17373-0 - Computational studies of carbohydrate-active enzymes and cellulose interactions with matrix compounds in plant cell walls, BP.DR
19/12783-6 - Efficient migration of high-performance computing science and engineering applications to the cloud, BP.DR
19/05393-7 - Maximization of natural frequencies and frequency gaps of continuum structures by an evolutionary topology optimization method, BP.DD
19/04536-9 - Improving performance of collision cross section calculation through component annotation, BP.DR
18/11352-9 - Structural, mechanical and transport properties of schwartzites, BP.DR
18/13262-7 - Computational study of the solvation of carbohydrates using minimum-distance distribution functions, BP.IC
18/00075-4 - Topology optimization of periodic piezoelectric materials for energy harvesting devices, BP.MS
17/18512-9 - Free energy landscape for adsorption of gases on metal-organic frameworks (MOFs) and other complex nanostructures, BP.PD
17/24003-0 - Quality annotations for execution of experiments based on workflows, BP.IC
17/05814-7 - Nanoreptation: a study by molecular dynamics, BP.IC
17/15236-0 - An Architecture for FPGA Acceleration of Stochastic Programming Algorithms, BP.DR
17/05822-0 - Design of bidimensional carbon and nitrogen-based structures using genetic algorithms, BP.IC
16/23477-5 - Quaternary states of CBM64 and its interaction with Polisaccharide substrates, BP.PD
16/18499-0 - Investigation on the structural, mechanical and functional properties of carbon-based nanostructures, BP.PD
15/26434-2 - Study of the electronic, structural, and transport properties of materials for thermoelectric applications via ab initio calculations, BP.PD
16/19115-0 - 2D and 3D tomographic methods based on CRS parameters., BP.DR
16/15337-9 - Distributed Transactional Memories and Efficient Data Distribution Models to Speed-up Irregular Data Structure Intensive Applications, BP.DR
16/04829-8 - Computational simulation and modeling of carbohydrate modifying enzymes, support proteins and lignocellulosic substrates, BP.PD
16/02086-8 - Structural, mechanical and thermal properties of nanofoams, BP.IC
16/04963-6 - Molecular dynamics of cellulose enzymatic hydrolysis and QM / MM simulations of chemical reactions in biomolecular systems, BP.PD
15/25031-1 - Molecular Dynamics of Carbohydrate Modifying Enzymes for Lignocellulosic Biomass Deconstruction and Valorization, BP.DR
15/13667-9 - Studies of multimeric protein systems through cross-linking, mass spectrometry and molecular modeling, BP.PD
15/18607-4 - Structural topological optimization applied to multiphysics problems considering porous materials, BP.PD
15/14703-9 - Theoretical study on the structural and mechanical properties of MOFs (metal-organic frameworks), BP.PD
15/03155-0 - Properties of functionalized biphenylene membranes, BP.IC
14/25694-8 - Loop and task parallelization using cloud clusters map-reduce for scientific workloads, BP.PD
14/07502-4 - An educational methodology for promoting active learning through a dynamic content classroom, BP.PD
14/24547-1 - Theoretical investigations on growth and fracture mechanisms of graphene-based nanostructures, BP.PD
14/23861-4 - Modeling data through different science experiments using scientific workflow and ontologies, BP.DR
14/17925-0 - Efficient software runtime environments for universal memory architectures, BP.PD
14/12833-0 - Molecular dynamics of cellulose enzymatic hydrolysis and other studies by QM/MM of chemical reactions in biomolecular systems, BP.PD
14/10448-1 - Molecular aspects of plant cell wall architecture, BP.PD
14/09638-0 - Assemblage and comparative analysis of phytopathogenic fungi genomes of Moniliophthora (Agaricales, Basidiomycota) obtained by large-scale sequencing using high-performance computational methods, BP.PD
14/03840-2 - Architectural support for programs speculative execution, BP.PD
13/22360-9 - Computational Study of the mechanism of conversion of ATP to cyclic-AMP catalyzed by the Edema Factor of Anthrax, BP.PD
13/23804-8 - Theoretical Investigations on Growth and Fracture Mechanisms of Graphene-based Nanostructures, BP.PD
13/25979-0 - Structural, mechanical and transport properties of Graphyne-Based nanostructures, BP.PD
13/24500-2 - Structural and Dynamical Properties of Nanodroplets, BP.DR
13/13808-6 - Investigation on the Structural, Mechanical and Functional Properties of Carbon-based Nanostructures, BP.PD
13/15582-5 - Multiscale molecular dynamics of glycoside hydrolases and lignocellulosic substrates, BP.PD
13/17468-5 - Design of Smart Surfaces With Tunable Wetting Behavior, BP.DR
11/13259-7 - Structural, mechanical and transport properties of graphene and related structures, BP.PD - associated scholarships

Abstract

We propose the creation of a world-class multidisciplinary center dedicated to the development and application of advanced computational modeling techniques for the purpose of meeting the challenges in frontier problems in computational engineering and sciences, and promote substantial advancements in technological innovation, education and dissemination of knowledge in the broader area of e-Science. The "Center for Computational Engineering and Sciences" will be established at the University of Campinas in its own building which will be constructed with funds recently approved by the Brazilian Agency FINEP, complemented with funds from Unicamp, totaling R$ 6.634.400,00 (US$ 3.7 Mi).The facility will have an auditorium with 160 seats, offices, working spaces, and computer rooms adequate for high performance servers and clusters. The Center is being proposed by highly qualified scientists from the institutes of Biology, Computer Science. Physics, Mathematics. Chemistry, and School of Mechanical Engineering at Unicamp, and finds it’s unifying scientific focus in the field of computational modeling and high performance computing. Five highly distinguished scientists from the University of Texas and Vale, in the United States, University of Graz, Austria, and the University of Buenos Aires, Argentina, also participate in the proposal. The Center will constitute a unified venue of excellence, first of its kind in Brazil in which our current expertise in the areas of simulations and computer modeling in general can be multiplied by means of the close interaction among the participants. We expect to be able to address and solve a variety of problems at the forefront of science. Including nanomaterial, complex bimolecular systems of interest to human health and bioenergy, bioinformatics, particulate materials, porous and continuum media, and computational geophysics, which all involve the development of advanced techniques in parallelism extraction and multi-core architectures. The Center is expected to promote and create the means for a stronger interaction between academia and industry and the dissemination of knowledge and education through its Technology Transfer and Dissemination cores. (AU)

Articles published in Pesquisa FAPESP Magazine about the research grant:
Frío por un hilo 
Cooling with a twist 
El planeta plástico 
Plastic Planet 
Un filtro distinto 
A novel filter 
Articles published in Agência FAPESP Newsletter about the research grant:
TITULO 
Articles published in other media outlets (0 total):
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VEICULO: TITULO (DATA)
VEICULO: TITULO (DATA)

Scientific publications (393)
(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)
JARA, GABRIEL E.; MARTINEZ, LEANDRO. Anthrax Edema Factor: An Ion-Adaptive Mechanism of Catalysis with Increased Transition-State Conformational Flexibility. Journal of Physical Chemistry B, v. 120, n. 27, p. 6504-6514, . (13/08293-7, 13/05475-7, 13/22360-9, 10/16947-9)
HUANG, WEILIN; WANG, RUNQIU; CHEN, YANGKANG; LI, HUIJIAN; GAN, SHUWEI. Damped multichannel singular spectrum analysis for 3D random noise attenuation. GEOPHYSICS, v. 81, n. 4, p. V261-V282, . (13/08293-7)
PEREIRA, JORGE F.; ARAUJO, ELZA F.; BROMMONSCHENKEL, SERGIO H.; QUEIROZ, CASLEY B.; COSTA, GUSTAVO G. L.; CARAZZOLLE, MARCELO F.; PEREIRA, GONCALO A. G.; QUEIROZ, MARISA V.. MpSaci is a widespread gypsy-Ty3 retrotransposon highly represented by non-autonomous copies in the Moniliophthora perniciosa genome. CURRENT GENETICS, v. 61, n. 2, p. 185-202, . (13/08293-7)
RICCI, CLARISSE G.; SILVEIRA, RODRIGO L.; RIVALTA, IVAN; BATISTA, VICTOR S.; SKAF, MUNIR S.. Allosteric Pathways in the PPAR gamma-RXR alpha nuclear receptor complex. SCIENTIFIC REPORTS, v. 6, . (13/08293-7)
YUYAMA, PRISCILA MARY; REIS JUNIOR, OSVALDO; IVAMOTO, SUZANA TIEMI; DOMINGUES, DOUGLAS SILVA; CARAZZOLLE, MARCELO FALSARELLA; GUIMARAES PEREIRA, GONCALO AMARANTE; CHARMETANT, PIERRE; LEROY, THIERRY; PROTASIO PEREIRA, LUIZ FILIPE. Transcriptome analysis in Coffea eugenioides, an Arabica coffee ancestor, reveals differentially expressed genes in leaves and fruits. Molecular Genetics and Genomics, v. 291, n. 1, p. 323-336, . (13/08293-7)
BOTARI, TIAGO; PAUPITZ, RICARDO; DA SILVA AUTRETO, PEDRO ALVES; GALVAO, DOUGLAS S.. Graphene healing mechanisms: A theoretical investigation. Carbon, v. 99, p. 302-309, . (13/08293-7, 14/15521-9)
VICENTE, W. M.; ZUO, Z. H.; PAVANELLO, R.; CALIXTO, T. K. L.; PICELLI, R.; XIE, Y. M.. Concurrent topology optimization for minimizing frequency responses of two-level hierarchical structures. COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, v. 301, p. 116-136, . (13/08293-7, 11/09730-6, 13/20022-9)
JOSE, SUJIN P.; TIWARY, CHANDRA SEKHAR; KOSOLWATTANA, SUPPANAT; RAGHAVAN, PRASANTH; MACHADO, LEONARDO D.; GAUTAM, CHANDKIRAM; PRASANKUMAR, T.; JOYNER, JARIN; OZDEN, SEHMUS; GALVAO, DOUGLAS S.; et al. Enhanced supercapacitor performance of a 3D architecture tailored using atomically thin rGO-MoS2 2D sheets. RSC ADVANCES, v. 6, n. 96, p. 93384-93393, . (13/08293-7)
GAUTAM, CHANDKIRAM; TIWARY, CHANDRA SEKHAR; MACHADO, LEONARDO D.; JOSE, SUJIN; OZDEN, SEHMUS; BIRADAR, SANTOSHKUMAR; GALVAO, DOUGLAS S.; SONKER, RAKESH K.; YADAV, B. C.; VAJTAI, ROBERT; et al. Synthesis and porous h-BN 3D architectures for effective humidity and gas sensors. RSC ADVANCES, v. 6, n. 91, p. 87888-87896, . (13/08293-7)
MOTTIN, MELINA; SOUZA, PAULO C. T.; RICCI, CLARISSE G.; SKAF, MUNIR S.. CHARMM Force Field Parameterization of Peroxisome Proliferator-Activated Receptor gamma Ligands. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 18, n. 1, . (12/24750-6, 11/22735-7, 13/08293-7)
CHIPARA, ALIN CRISTIAN; OWUOR, PETER SAMORA; BHOWMICK, SANJIT; BRUNETTO, GUSTAVO; ASIF, S. A. SYED; CHIPARA, MIRCEA; VAJTAI, ROBERT; LOU, JUN; GALVAO, DOUGLAS S.; TIWARY, CHANDRA SEKHAR; et al. Structural Reinforcement through Liquid Encapsulation. ADVANCED MATERIALS INTERFACES, v. 4, n. 2, . (13/08293-7)
DE OLIVEIRA, ALBERTO A.; FERRARA, PASQUALE; DE ROSA, ALESSIA; PIVA, ALESSANDRO; BARNI, MAURO; GOLDENSTEIN, SIOME; DIAS, ZANONI; ROCHA, ANDERSON. Multiple Parenting Phylogeny Relationships in Digital Images. IEEE Transactions on Information Forensics and Security, v. 11, n. 2, p. 328-343, . (13/08293-7, 11/22749-8, 13/21251-1, 10/05647-4)
DE SOUSA, J. M.; BRUNETTO, G.; COLUCI, V. R.; GALVAO, D. S.. Torsional ``superplasticity{''} of graphyne nanotubes. Carbon, v. 96, p. 14-19, . (13/08293-7)
BAUDET, CHRISTIAN; DIAS, ULISSES; DIAS, ZANONI. Sorting by weighted inversions considering length and symmetry. BMC Bioinformatics, v. 16, n. 19, . (13/08293-7, 14/19401-8, 12/01584-3)
OZDEN, SEHMUS; AUTRETO, PEDRO A. S.; TIWARY, CHANDRA SEKHAR; KHATIWADA, SUMAN; MACHADO, LEONARDO; GALVAO, DOUGLAS S.; VAJTAI, ROBERT; BARRERA, ENRIQUE V.; AJAYAN, PULICKEL M.. Unzipping Carbon Nanotubes at High Impact. Nano Letters, v. 14, n. 7, p. 4131-4137, . (13/08293-7)
RODRIGUES, CAROLINE MAZINI; SORIANO-VARGAS, AUREA; LAVI, BAHRAM; ROCHA, ANDERSON; DIAS, ZANONI. Manifold Learning for Real-World Event Understanding. IEEE Transactions on Information Forensics and Security, v. 16, p. 2957-2972, . (18/16548-9, 18/16214-3, 17/16246-0, 15/11937-9, 18/05668-3, 13/08293-7, 17/12646-3, 17/16871-1)
CHAVES, ANDERSON S.; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS; ANTONELLI, ALEX. Microscopic origin of the high thermoelectric figure of merit of n-doped SnSe. Physical Review B, v. 104, n. 11, . (19/26088-8, 16/23891-6, 17/26105-4, 13/08293-7, 15/26434-2, 10/16970-0)
ORENHA, RENATO PEREIRA; PEIXOTO, LETICIA BERMUDES; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; DE ARAUJO BATISTA, KRYS ELLY; CONTRERAS-GARCIA, JULIA; CARDENAS, CARLOS; MORGON, NELSON HENRIQUE; MENDIZABAL, FERNANDO; TAME PARREIRA, RENATO LUIS. Designing boron and metal complexes for fluoride recognition: a computational perspective. Physical Chemistry Chemical Physics, v. 23, n. 39, p. 22768-22778, . (13/08293-7, 17/24856-2, 11/07623-8)
FERREIRA COSTA, ADAO MARCOS; SILVA, THIAGO SOARES; CAMARGO OH, LAURA BEATRIZ; PEREIRA, DOUGLAS HENRIQUE. Interaction of Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Pb2+, and Cr3+ metal ions on B12N12 fullerene-like cages: a theoretical study. MONATSHEFTE FUR CHEMIE, v. 152, n. 8, . (13/08293-7, 17/11485-6)
MARTINS DO ROSARIO, VANDERSON; FAUSTINO DA SILVA, ANDERSON; APARECIDA SILVA CAMACHO, THAIS; NAPOLI, OTAVIO O.; BRETERNITZ, MAURICIO; BORIN, EDSON. Smart selection of optimizations in dynamic compilers. CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, v. 33, n. 18, SI, . (13/08293-7)
NAGAMATSU, SHEILA TIEMI; COUTOUNE, NATALIA; JOSE, JULIANA; FIAMENGHI, MATEUS BERNABE; GUIMARAES PEREIRA, GONCALO AMARANTE; DE CASTRO OLIVEIRA, JULIANA VELASCO; CARAZZOLLE, MARCELO FALSARELLA. Ethanol production process driving changes on industrial strains. FEMS Yeast Research, v. 21, n. 1, . (17/02124-0, 13/08293-7, 18/06254-8, 14/26905-2)
DE MORAIS, GUILHERME DE SOUZA TAVARES; CUSTODIO, ROGERIO. Assessment of a numeric variational method for the solution of confined multielectron atoms. Journal of Molecular Modeling, v. 27, n. 7, . (13/08293-7, 17/11485-6)
MORGON, NELSON H.; GRANDINI, GIULIA S.; YOGUIM, MAURICIO I.; PORTO, CAIO M.; SANTANA, LUCAS C.; BISWAS, SRIJIT; DE SOUZA, AGUINALDO R.. Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study. Journal of Molecular Modeling, v. 27, n. 8, . (13/08293-7, 15/22338-9)
PEREIRA JUNIOR, M. L.; RIBEIRO JUNIOR, L. A.; GALVAO, D. S.; DE SOUSA, J. M.. Dynamical formation of graphene and graphane nanoscrolls. Chemical Physics Letters, v. 780, . (13/08293-7)
DE AGUIAR FILHO, SILVIO QUINTINO; FERREIRA COSTA, ADAO MARCOS; DOS SANTOS PEREIRA, ANNA KARLA; CAVALLINI, GRASIELE SOARES; PEREIRA, DOUGLAS HENRIQUE. Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process. Journal of Molecular Modeling, v. 27, n. 9, . (13/08293-7, 17/11485-6)
RIBEIRO, INGRID DE ALMEIDA; DE AGUIAR VEIGA, ROBERTO GOMES; DE KONING, MAURICE. Effect of Sodium Chloride on Internal Quasi-Liquid Layers in Ice I-h. Journal of Physical Chemistry C, v. 125, n. 33, p. 18526-18535, . (16/23891-6, 13/08293-7)
NOGUEIRA DAS NEVES, ANA PAULA; CARLOS, THAYRINE DIAS; BEZERRA, LEYDIANE BARBOSA; ALCENO, WHISLEY DURAES; SARMENTO, RENATO ALMEIDA; GONCALVES DIAS DE SOUZA, NELSON LUIS; PEREIRA, DOUGLAS HENRIQUE; CAVALLINI, GRASIELE SOARES. Carbonate anion photolyzed by solar radiation or combined with peracetic acid to form reactive species for dye degradation. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, v. 420, . (17/11485-6, 13/08293-7)
PEREIRA JUNIOR, M. L.; DA CUNHA, W. F.; DE SOUSA JUNIOR, R. T.; NZE, G. D. AMVAME; GALVAO, D. S.; RIBEIRO JUNIOR, L. A.. n the mechanical properties and fracture patterns of the nonbenzenoid carbon allotrope (biphenylene network): a reactive molecular dynamics stud. NANOSCALE, v. 14, n. 8, p. 3200-3211, . (13/08293-7)
RICCIARDI, TULIO R.; WOLF, WILLIAM R.; TAIRA, KUNIHIKO. ransition, intermittency and phase interference effects in airfoil secondary tones and acoustic feedback loo. JOURNAL OF FLUID MECHANICS, v. 937, . (19/20437-0, 18/11835-0, 21/06448-0, 13/08293-7)
ORENHA, RENATO PEREIRA; MORGON, NELSON HENRIQUE; SILVA, GRAZIELE CAPPATO GUERRA; CARAMORI, GIOVANNI FINOTO; PARREIRA, RENATO LUIS TAME. The pi-donor/acceptor trans effect on NO release in ruthenium nitrosyl complexes: a computational insight. NEW JOURNAL OF CHEMISTRY, v. 45, n. 20, . (11/07623-8, 17/24856-2, 19/00543-0, 13/08293-7, 15/22338-9)
PATINO-NARINO, EDGAR A.; GALVIS, ANDRES F.; PAVANELLO, RENATO; MOSHKALEV, STANISLAV A.. Numerical study of single bubble rising dynamics for the variability of moderate Reynolds and sidewalls influence: A bi-phase SPH approach. Engineering Analysis with Boundary Elements, v. 129, p. 1-26, . (13/08293-7)
FERREIRA COSTA, ADAO MARCOS; DE AGUIAR FILHO, SILVIO QUINTINO; SANTOS, THIFANY JUSTO; PEREIRA, DOUGLAS HENRIQUE. Theoretical insights about the possibility of removing Pb2+ and Hg2+ metal ions using adsorptive processes and matrices of carboxymethyl diethylaminoethyl cellulose and cellulose nitrate biopolymers. JOURNAL OF MOLECULAR LIQUIDS, v. 331, . (17/11485-6, 13/08293-7)
BRANDAO, W. H. S.; AGUIAR, A. L.; RIBEIRO, L. A.; GALVAO, D. S.; DE SOUSA, J. M.. On the Mechanical Properties of Popgraphene-Based Nanotubes: a Reactive Molecular Dynamics Study. ChemPhysChem, v. 22, n. 7, . (13/08293-7)
TROMER, RAPHAEL M.; FELIX, LEVI C.; RIBEIRO, LUIZ A.; GALVAO, DOUGLAS S.. Optoelectronic properties of amorphous carbon-based nanotube and nanoscroll. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, v. 130, . (13/08293-7)
TROMER, RAPHAEL M.; MACHADO, LEONARDO D.; WOELLNER, CRISTIANO F.; GALVAO, DOUGLAS S.. Thiophene-Tetrathia-Annulene monolayer (TTA-2D): A new 2D semiconductor material with indirect bandgap. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, v. 129, . (13/08293-7)
ZUCATTI, VICTOR; WOLF, WILLIAM; BERGMANN, MICHEL. Calibration of projection-based reduced-order models for unsteady compressible flows. Journal of Computational Physics, v. 433, . (19/18809-7, 13/08293-7, 18/11410-9)
AMBEKAR, RUSHIKESH S.; OLIVEIRA, ELIEZER F.; KUSHWAHA, BRIJESH; PAL, VARINDER; AJAYAN, PULICKEL M.; ROY, AJIT K.; GALVAO, DOUGLAS S.; TIWARY, CHANDRA S.. Flexure resistant 3D printed zeolite-inspired structures. ADDITIVE MANUFACTURING, v. 47, . (16/18499-0, 19/07157-9, 13/08293-7)
PUTHIRATH, ANAND B.; OLIVEIRA, ELIEZER F.; GAO, GUANHUI; CHAKINGAL, NITHYA; KANNAN, HARIKISHAN; LI, CHENXI; ZHANG, XIANG; BISWAS, ABHIJIT; NEUPANE, MAHESH R.; PATE, BRADFORD B.; et al. Oxygenation of Diamond Surfaces via Hummer's Method. CHEMISTRY OF MATERIALS, v. 33, n. 13, p. 4977-4987, . (13/08293-7, 19/07157-9, 16/18499-0)
ORENHA, RENATO PEREIRA; SILVA, GRAZIELE CAPPATO GUERRA; MORGON, NELSON HENRIQUE; CARAMORI, GIOVANNI FINOTO; PARREIRA, RENATO LUIS TAME. Can the relative positions (cis-trans) of ligands really modulate the coordination of NO in ruthenium nitrosyl complexes?. NEW JOURNAL OF CHEMISTRY, v. 45, n. 3, p. 1658-1666, . (13/08293-7, 19/00543-0, 11/07623-8, 15/22338-9, 17/24856-2)
RICCIARDI, TULIO R.; WOLF, WILLIAM R.; MOFFITT, NICHOLAS J.; KREITZMAN, JORDAN R.; BENT, PAUL. Numerical noise prediction and source identification of a realistic landing gear. Journal of Sound and Vibration, v. 496, . (19/20437-0, 18/11835-0, 13/07375-0, 13/08293-7)
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SPLUGUES, VINICIUS; DA SILVA AUTRETO, PEDRO ALVES; GALVAO, DOUGLAS S.. Hydrogenation Dynamics of Biphenylene Carbon (Graphenylene) Membranes. MRS ADVANCES, v. 2, n. 29, p. 1571-1576, . (13/08293-7, 14/24547-1)
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JAQUES, YGOR M.; GALVAO, DOUGLAS S.. Permeation of Water Nanodroplets on Carbon Nanotubes Forests. MRS ADVANCES, v. 2, n. 2, p. 123-128, . (13/08293-7)
SILVEIRA, RODRIGO L.; STOYANOV, STANISLAV R.; KOVALENKO, ANDRIY; SKAF, MUNIR S.. Cellulose Aggregation under Hydrothermal Pretreatment Conditions. Biomacromolecules, v. 17, n. 8, p. 2582-2590, . (13/08293-7, 14/10448-1)
BUSSE-WICHER, MARTA; LI, AN; SILVEIRA, RODRIGO L.; PEREIRA, CAROLINE S.; TRYFONA, THEODORA; GOMES, THIAGO C. F.; SKAF, MUNIR S.; DUPREE, PAUL. Evolution of Xylan Substitution Patterns in Gymnosperms and Angiosperms: Implications for Xylan Interaction with Cellulose. Plant Physiology, v. 171, n. 4, p. 2418-2431, . (13/08293-7, 14/10448-1, 15/25031-1)
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SILVEIRA, RODRIGO L.; SKAF, MUNIR S.. Molecular dynamics of the Bacillus subtilis expansin EXLX1: interaction with substrates and structural basis of the lack of activity of mutants. Physical Chemistry Chemical Physics, v. 18, n. 5, p. 3510-3521, . (13/08293-7, 14/10448-1)
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PERIM, E.; PAUPITZ, R.; AUTRETO, P. A. S.; GALVAO, D. S.. Inorganic Graphenylene: A Porous Two-Dimensional Material With Tunable Band Gap. Journal of Physical Chemistry C, v. 118, n. 41, p. 23670-23674, . (13/08293-7, 11/17253-3)
GALVAO, GUSTAVO RODRIGUES; DIAS, ZANONI. On Alternative Approaches for Approximating the Transposition Distance. JOURNAL OF UNIVERSAL COMPUTER SCIENCE, v. 20, n. 9, p. 1259-1283, . (13/08293-7)
PERIM, E.; PAUPITZ, R.; BOTARI, T.; GALVAO, D. S.. One-dimensional silicon and germanium nanostructures with no carbon analogues. Physical Chemistry Chemical Physics, v. 16, n. 44, p. 24570-24574, . (13/08293-7, 11/17253-3)
PEREIRA, DOUGLAS HENRIQUE; DUCATI, LUCAS COLUCCI; RITTNER, ROBERTO; CUSTODIO, ROGERIO. A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories. Journal of Molecular Modeling, v. 20, n. 4, . (13/08293-7)
MARONEZE, CAMILA M.; RAHIM, ABDUR; FATTORI, NATALIA; DA COSTA, LUIZ P.; SIGOLI, FERNANDO A.; MAZALI, ITALO O.; CUSTODIO, ROGERIO; GUSHIKEM, YOSHITAKA. Electroactive Properties of 1-propyl-3-methylimidazolium Ionic Liquid Covalently Bonded on Mesoporous Silica Surface: Development of an Electrochemical Sensor Probed for NADH, Dopamine and Uric Acid Detection. Electrochimica Acta, v. 123, p. 435-440, . (13/08293-7)
KABBANI, MOHAMAD A.; TIWARY, CHANDRA SEKHAR; AUTRETO, PEDRO A. S.; BRUNETTO, GUSTAVO; SOM, ANIRBAN; KRISHNADAS, K. R.; OZDEN, SEHMUS; HACKENBERG, KEN P.; GONG, YONGI; GALVAO, DOUGLAS S.; et al. Ambient solid-state mechano-chemical reactions between functionalized carbon nanotubes. NATURE COMMUNICATIONS, v. 6, . (13/08293-7)
MOTTIN, MELINA; SOUZA, PAULO C. T.; SKAF, MUNIR S.. Molecular Recognition of PPAR gamma by Kinase Cdk5/p25: Insights from a Combination of Protein-Protein Docking and Adaptive Biasing Force Simulations. Journal of Physical Chemistry B, v. 119, n. 26, p. 8330-8339, . (13/08293-7, 11/22735-7, 12/24750-6)
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LIU, Z. F.; FANG, S.; MOURA, F. A.; DING, J. N.; JIANG, N.; DI, J.; ZHANG, M.; LEPRO, X.; GALVAO, D. S.; HAINES, C. S.; et al. Hierarchically buckled sheath-core fibers for superelastic electronics, sensors, and muscles. Science, v. 349, n. 6246, p. 400-404, . (13/08293-7)
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CANO-MARQUEZ, ABRAHAM G.; SCHMIDT, WESLLER G.; RIBEIRO-SOARES, JENAINA; CANCADO, LUIZ GUSTAVO; RODRIGUES, WAGNER N.; SANTOS, ADELINA P.; FURTADO, CLASCIDIA A.; AUTRETO, PEDRO A. S.; PAUPITZ, RICARDO; GALVAO, DOUGLAS S.; et al. Enhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation. SCIENTIFIC REPORTS, v. 5, . (13/08293-7, 11/17253-3, 13/09536-0)
FRANCO PINHEIRO MOREIRA, PEDRO AUGUSTO; DE KONING, MAURICE. Nuclear quantum fluctuations in ice I-h. Physical Chemistry Chemical Physics, v. 17, n. 38, p. 24716-24721, . (13/08293-7)
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GONZALEZ-ROMERO, ROBERT L.; MIRANDA, CAETANO R.; AVILA, MARCOS A.; ANTONELLI, ALEX. Hosting of La3+ guest ions in type-I Ge clathrates: A first-principles characterization for thermoelectric applications. COMPUTATIONAL MATERIALS SCIENCE, v. 122, p. 46-56, . (13/08293-7, 12/17562-9, 11/19924-2, 13/14065-7, 10/16970-0)
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PERIM, E.; AUTRETO, P. A. S.; PAUPITZ, R.; GALVAO, D. S.. Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes. Physical Chemistry Chemical Physics, v. 15, n. 44, p. 19147-19150, . (13/08293-7, 11/17253-3)
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LAGOS, M. J.; AUTRETO, P. A. S.; BETTINI, J.; SATO, F.; DANTAS, S. O.; GALVAO, D. S.; UGARTE, D.. Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains. Journal of Applied Physics, v. 117, n. 9, . (13/08293-7)
SILVEIRA, RODRIGO L.; STOYANOV, STANISLAV R.; GUSAROV, SERGEY; SKAF, MUNIR S.; KOVALENKO, ANDRIY. Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation. Journal of Physical Chemistry Letters, v. 6, n. 1, p. 206-211, . (13/08293-7, 14/10448-1)
IRAN L. SOUSA; CAIO M. PORTO; KÁTIA C. BASSANI; MILENE H. MARTINS; FRANCISCO B. T. PESSINE; NELSON H. MORGON. Preparation and Characterization of the β-Cyclodextrin Inclusion Complex with Benzbromarone. Journal of the Brazilian Chemical Society, v. 31, n. 8, p. 1585-1596, . (13/08293-7)
SANTOS-FLOREZ, PEDRO ANTONIO; DE KONING, MAURICE. Nonequilibrium processes in repulsive binary mixtures. Journal of Chemical Physics, v. 152, n. 23, . (16/23891-6, 13/08293-7)
DAMASCENO, D. A.; RAJAPAKSE, R. K. N. D.; MESQUITA, E.; PAVANELLO, R.. Atomistic simulation of tensile strength properties of graphene with complex vacancy and topological defects. ACTA MECHANICA, v. 231, n. 8, . (13/08293-7)
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GAVAZZONI, CRISTINA; SKAF, MUNIR S.. Adsorption of CO(2)and CH(4)in MIL-47 investigated by the 3D-RISM molecular theory of solvation. Physical Chemistry Chemical Physics, v. 22, n. 23, p. 13240-13247, . (17/18512-9, 13/08293-7)
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PRATES, ERICA TEIXEIRA; CROWLEY, MICHAEL F.; SKAF, MUNIR S.; BECKHAM, GREGG T.. Catalytic Mechanism of Aryl-Ether Bond Cleavage in Lignin by LigF and LigG. Journal of Physical Chemistry B, v. 123, n. 48, p. 10142-10151, . (13/08293-7, 16/04775-5)
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GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, ALEX; CHAVES, ANDERSON S.; MELENDEZ, JUAN J.. Ultralow and anisotropic thermal conductivity in semiconductor As2Se3. Physical Chemistry Chemical Physics, v. 20, n. 3, p. 1809-1816, . (13/08293-7, 15/26434-2, 13/14065-7)
SALAMANCA, JUAN; AMARAL, JOSE NELSON; ARAUJO, GUIDO. Using Hardware-Transactional-Memory Support to Implement Thread-Level Speculation. IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, v. 29, n. 2, p. 466-480, . (13/08293-7, 15/12077-3)
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OLIVEIRA, ELIEZER FERNANDO; DA SILVA AUTRETO, PEDRO ALVES; WOELLNER, CRISTIANO FRANCISCO; GALVAO, DOUGLAS SOARES. On the mechanical properties of novamene: A fully atomistic molecular dynamics and DFT investigation. Carbon, v. 139, p. 782-788, . (14/24547-1, 16/18499-0, 13/08293-7)
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FRANCO PINHEIRO MOREIRA, PEDRO AUGUSTO; DE AGUIAR VEIGA, ROBERTO GOMES; RIBEIRO, INGRID DE ALMEIDA; FREITAS, RODRIGO; HELFFERICH, JULIAN; DE KONING, MAURICE. Anomalous diffusion of water molecules at grain boundaries in ice I-h. Physical Chemistry Chemical Physics, v. 20, n. 20, p. 13944-13951, . (13/08293-7, 16/23891-6, 10/13902-4, 14/10294-4)
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LEITE, RODOLFO PAULA; DE KONING, MAURICE. Nonequilibrium free-energy calculations of fluids using LAMMPS. COMPUTATIONAL MATERIALS SCIENCE, v. 159, p. 316-326, . (13/08293-7, 16/23891-6)
LINTZMAYER, CARLA NEGRI; FERTIN, GUILLAUME; DIAS, ZANONI. Sorting permutations and binary strings by length-weighted rearrangements. THEORETICAL COMPUTER SCIENCE, v. 715, p. 35-59, . (14/20738-7, 14/19401-8, 13/01172-0, 15/11937-9, 13/08293-7)
SILVEIRA, RODRIGO L.; SKAF, MUNIR S.. Concerted motions and large-scale structural fluctuations of Trichoderma reesei Cel7A cellobiohydrolase. Physical Chemistry Chemical Physics, v. 20, n. 11, p. 7498-7507, . (13/08293-7, 14/10448-1)
SILVA, CLEUTON DE SOUZA; CUSTODIO, ROGERIO. Assessment of pK(a) Determination for Monocarboxylic Acids with an Accurate Theoretical Composite Method: G4CEP. Journal of Physical Chemistry A, v. 123, n. 38, p. 8314-8320, . (13/08293-7, 17/11485-6)
JAQUES, YGOR MORAIS; GALVAO, DOUGLAS SOARES. Spreading patterns of high velocity nanodroplets impacting on suspended graphene. JOURNAL OF MOLECULAR LIQUIDS, v. 292, . (13/24500-2, 13/08293-7)
CAMPOS DE OLIVEIRA, FABIOLA MARTINS; BONIN, EDSON. Partitioning Convolutional Neural Networks to Maximize the Inference Rate on Constrained IoT Devices. FUTURE INTERNET, v. 11, n. 10, . (13/08293-7)
DE OLIVEIRA, IVAN PIRES; JARA, GABRIEL ERNESTO; MARTINEZ, LEANDRO. Molecular mechanism of activation of Burkholderia cepacia lipase at aqueous-organic interfaces. Physical Chemistry Chemical Physics, v. 19, n. 46, p. 31499-31507, . (13/08293-7, 13/05475-7, 13/22360-9, 10/16947-9)
MALLINSON, SAM J. B.; MACHOVINA, MELODIE M.; SILVEIRA, RODRIGO L.; GARCIA-BORRAS, MARC; GALLUP, NATHAN; JOHNSON, CHRISTOPHER W.; ALLEN, MARK D.; SKAF, MUNIR S.; CROWLEY, MICHAEL F.; NEIDLE, ELLEN L.; et al. A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion. NATURE COMMUNICATIONS, v. 9, . (13/08293-7, 14/10448-1, 16/22956-7)
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TOMMASINI, RODRIGO BATISTA; CARVALHO, LEONARDO DE OLIVEIRA; PAVANELLO, RENATO. A dynamic model to evaluate the influence of the laying or retrieval speed on the installation and recovery of subsea equipment. APPLIED OCEAN RESEARCH, v. 77, p. 34-44, . (13/08293-7)
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MELENDEZ, JUAN J.; GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, ALEX. Quasiparticle bands and optical properties of SnSe from an ab initio approach. COMPUTATIONAL MATERIALS SCIENCE, v. 152, p. 107-112, . (13/08293-7, 13/14065-7)
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FONSECA, ALEXANDRE F.; GALVAO, DOUGLAS S.. Self-tearing and self-peeling of folded graphene nanoribbons. Carbon, v. 143, p. 230-239, . (13/08293-7, 18/02992-4)
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BORGES, DAIANE DAMASCENO; WOELLNER, CRISTIANO F.; AUTRETO, PEDRO A. S.; GALVAO, DOUGLAS S.. Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: Entropic versus enthalpic factors. Carbon, v. 127, p. 280-286, . (13/08293-7, 14/24547-1, 15/14703-9)
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ROMERO ROCHA, CARLOS MURILO; ROSARIO RODRIGUES, JOSE AUGUSTO; SAMENHO MORAN, PAULO JOSE; CUSTODIO, ROGERIO. An interpretation of the phenol nitration mechanism in the gas phase using G3(MP2)//B3-CEP theory. Journal of Molecular Modeling, v. 20, n. 12, . (13/08293-7)
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