Search Results - "Reily Rocha, Alexandre"

Simulating DNA Chip Design Using All-Electronic Graphene-Based Substrates by de Freitas Martins, Ernane, Troiano Feliciano, Gustavo, Hendrik Scheicher, Ralph, Reily Rocha, Alexandre

“…In this paper, we present a theoretical investigation of an all-electronic biochip based on graphene to detect DNA including a full dynamical treatment for the…”
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The effects of water molecules on the electronic and structural properties of peptide nanotubes by Andrade-Filho, T, Ferreira, Fabio Furlan, Alves, Wendel Andrade, Rocha, Alexandre Reily

“…The self-assembly of short amino acid chains appears to be one of the most promising strategies for the fabrication of nanostructures. Their solubility in…”
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Revealing Temozolomide Resistance Mechanisms via Genome-Wide CRISPR Libraries by Rocha, Clarissa Ribeiro Reily, Reily Rocha, Alexandre, Molina Silva, Matheus, Rodrigues Gomes, Luciana, Teatin Latancia, Marcela, Andrade Tomaz, Marina, de Souza, Izadora, Karolynne Seregni Monteiro, Linda, Menck, Carlos Frederico Martins

“…Glioblastoma is a severe type of brain tumor with a poor prognosis and few therapy options. Temozolomide (TMZ) is one of these options, however, with limited…”
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Size and Quality of Quantum Mechanical Data Set for Training Neural Network Force Fields for Liquid Water by Gomes-Filho, Márcio S., Torres, Alberto, Reily Rocha, Alexandre, Pedroza, Luana S.

“…Molecular dynamics simulations have been used in different scientific fields to investigate a broad range of physical systems. However, the accuracy of…”
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Electronic transport through Fe/MgO/Fe(1 0 0) tunnel junctions by Rungger, Ivan, Reily Rocha, Alexandre, Mryasov, Oleg, Heinonen, Olle, Sanvito, Stefano

“…The transport properties of Fe/MgO/Fe(1 0 0) tunnel junctions are studied from first principles at finite bias. For parallel alignment of the Fe leads and…”
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Ab Initio Simulations and Materials Chemistry in the Age of Big Data by Schleder, Gabriel Ravanhani, Padilha, Antonio Claudio M, Reily Rocha, Alexandre, Dalpian, Gustavo Martini, Fazzio, Adalberto

“…In this perspective, we discuss computational advances in the last decades, both in algorithms as well as in technologies, that enabled the development,…”
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Half-integer anomalous currents in 2D materials from a QFT viewpoint by Dudal, David, Matusalem, Filipe, Mizher, Ana Júlia, Rocha, Alexandre Reily, Villavicencio, Cristian

“…Charge carriers in Dirac/Weyl semi-metals exhibit a relativistic-like behavior. In this work we propose a novel type of intrinsic half-integer Quantum Hall…”
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Water-driven stabilization of diphenylalanine nanotube structures by Andrade-Filho, T., Martins, Tiago Carvalho, Ferreira, Fabio Furlan, Alves, Wendel Andrade, Rocha, Alexandre Reily

“…L , L -diphenylalanine has been employed in the formation of self-assembled peptide nanotubes with great potential for the development of biosensors, molecular…”
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Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads by Pontes, Renato Borges, Rocha, Alexandre Reily, Sanvito, Stefano, Fazzio, Adalberto, da Silva, Antônio José Roque

“…By performing ab initio density functional theory (DFT) calculations and electronic transport simulations based on the DFT nonequilibrium Green’s functions…”
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Bias-dependent local structure of water molecules at a metallic interface by Pedroza, Luana S, Brandimarte, Pedro, Rocha, Alexandre Reily, Fernández-Serra, M-V

“…Understanding the local structure of water at the interfaces of metallic electrodes is a key issue in aqueous-based electrochemistry. Nevertheless a realistic…”
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Functionalized Nanopore-Embedded Electrodes for Rapid DNA Sequencing by He, Haiying, Scheicher, Ralph H, Pandey, Ravindra, Rocha, Alexandre Reily, Sanvito, Stefano, Grigoriev, Anton, Ahuja, Rajeev, Karna, Shashi P

“…With the aim of improving nanopore-based DNA sequencing, we explored the effects of functionalizing the embedded gold electrodes with purine and pyrimidine…”
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Addressing the Theoretical and Experimental Aspects of Low-Dimensional-Materials-Based FET Immunosensors: A Review by de Freitas Martins, Ernane, Pinotti, Luis Francisco, de Carvalho Castro Silva, Cecilia, Rocha, Alexandre Reily

“…Electrochemical immunosensors (EI) have been widely investigated in the last several years. Among them, immunosensors based on low-dimensional materials (LDM)…”
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Elucidating the crystal structure of the antimalarial drug (±)-mefloquine hydrochloride: a tetragonal hydrated species by Mendes do Prado, Vânia, Cardoso Seiceira, Rafael, Pitaluga Jr, Altivo, Andrade-Filho, Tarciso, Andrade Alves, Wendel, Reily Rocha, Alexandre, Furlan Ferreira, Fabio

“…Albeit widely studied, the structure of the antimalarial drug (±)‐mefloquine hydrochloride is still a controversial issue. A combination of X‐ray powder…”
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Size and Quality of Quantum Mechanical Data Sets for Training Neural Network Force Fields for Liquid Water by Gomes-Filho, Márcio S, Torres, Alberto, Rocha, Alexandre Reily, Pedroza, Luana S

“…Molecular dynamics simulations have been used in different scientific fields to investigate a broad range of physical systems. However, the accuracy of…”
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In Situ Solid-State Dewetting of Ag–Au–Pd Alloy: From Macro- to Nanoscale by Lyu, Peifen, Matusalem, Filipe, Deniz, Ece, Rocha, Alexandre Reily, Leite, Marina S.

“…Metal alloy nanostructures represent a promising platform for next-generation nanophotonic devices, surpassing the limitations of pure metals by offering…”
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The role of water on the electronic transport in graphene nanogap devices designed for DNA sequencing by de Freitas Martins, Ernane, Amorim, Rodrigo G., Feliciano, Gustavo Troiano, Scheicher, Ralph Hendrik, Rocha, Alexandre Reily

“…Innovative methodologies for reliably and inexpensively sequencing DNA can lead to a new era of personalized medicine. In this work, we performed a theoretical…”
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Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach by Feliciano, Gustavo T, Sanz-Navarro, Carlos, Coutinho-Neto, Mauricio Domingues, Ordejón, Pablo, Scheicher, Ralph H, Rocha, Alexandre Reily

“…The effects of the environment in nanoscopic materials can play a crucial role in device design. Particularly in biosensors, where the system is usually…”
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Quantitative comparison of Anderson impurity solvers applied to transport in quantum dots by Melo, Bruno Max de Souza, da Silva, Luis G. G. V. Dias, Rocha, Alexandre Reily, Lewenkopf, Caio H

“…We study the single impurity Anderson model (SIAM) using the equations of motion method (EOM), the non-crossing approximation (NCA), the one-crossing…”
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Hydration-dependent band gap tunability of self-assembled phenylalanyl tryptophan nanotubes by de Souza Freitas, Hugo A., Chaves Neto, Antonio M.J., de Sousa, Francisco Ferreira, Amorim, Rodrigo G., Gester, Rodrigo, Stoyanov, Stanislav R., Rocha, Alexandre Reily, Andrade-Filho, T.

“…Bioinspired peptide nanotubes have emerged as a brand new category of organic semiconductors employed in many nanotechnological applications. Trapped solvent,…”
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Bias-dependent local structure of water molecules at a metallic interfaceElectronic supplementary information (ESI) available. See DOI: 10.1039/c7sc02208e by Pedroza, Luana S, Brandimarte, Pedro, Rocha, Alexandre Reily, Fernández-Serra, M.-V

“…Understanding the local structure of water at the interfaces of metallic electrodes is a key issue in aqueous-based electrochemistry. Nevertheless a realistic…”
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