Publications by authors named "Alexandre R Rocha"

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Hexagonal ice density dependence on interatomic distance changes due to nuclear quantum effects.
Lucas T S de Miranda, Márcio S Gomes-Filho, Mariana Rossi, Luana S Pedroza, Alexandre R Rocha

J Chem Phys· September 2025

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Probing water-electrified electrode interfaces: Insights from Au and Pd.
Graciele M Arvelos, Marivi Fernández-Serra, Alexandre R Rocha, Luana S Pedroza

J Chem Phys· March 2025

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In Situ Solid-State Dewetting of Ag-Au-Pd Alloy: From Macro- to Nanoscale.
Peifen Lyu, Filipe Matusalem, Ece Deniz, Alexandre Reily Rocha, Marina S Leite

ACS Appl Mater Interfaces· November 2024

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Optical spectra and exciton radiative lifetimes in bulk transition metal dichalcogenides.
Cesar E P Villegas, Enesio Marinho, Pedro Venezuela, Alexandre R Rocha

Phys Chem Chem Phys· May 2024

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A multiscale approach for electronic transport simulation of carbon nanostructures in aqueous solvent.
Ernane de Freitas Martins, Ralph Hendrik Scheicher, Alexandre Reily Rocha, Gustavo Troiano Feliciano

Phys Chem Chem Phys· October 2022

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Half-integer anomalous currents in 2D materials from a QFT viewpoint.
David Dudal, Filipe Matusalem, Ana Júlia Mizher, Alexandre Reily Rocha, Cristian Villavicencio

Sci Rep· March 2022

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Using Neural Network Force Fields to Ascertain the Quality of Simulations of Liquid Water.
Alberto Torres, Luana S Pedroza, Marivi Fernandez-Serra, Alexandre R Rocha

J Phys Chem B· September 2021

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Nanogap-based all-electronic DNA sequencing devices using MoS monolayers.
A Perez, Rodrigo G Amorim, Cesar E P Villegas, Alexandre R Rocha

Phys Chem Chem Phys· December 2020

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Quantitative comparison of Anderson impurity solvers applied to transport in quantum dots.
Bruno Max de Souza Melo, Luis G G V Dias da Silva, Alexandre Reily Rocha, Caio Lewenkopf

J Phys Condens Matter· February 2020

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Ab initio modelling of spin relaxation lengths in disordered graphene nanoribbons.
Wudmir Y Rojas, Cesar E P Villegas, Alexandre R Rocha

Phys Chem Chem Phys· December 2019

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Phase transition and electronic structure investigation of MoS-reduced graphene oxide nanocomposite decorated with Au nanoparticles.
Yunier Garcia-Basabe, Gabriela F Peixoto, Daniel Grasseschi, Eric C Romani, Flávio C Vicentin, Alexandre R Rocha

Nanotechnology· November 2019

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Structure-Property-Performance Relationship of Ultrathin Pd-Au Alloy Catalyst Layers for Low-Temperature Ethanol Oxidation in Alkaline Media.
Joshua P McClure, Jonathan Boltersdorf, David R Baker, Thomas G Farinha, Nicholas Dzuricky, Alexandre R Rocha

ACS Appl Mater Interfaces· July 2019

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Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach.
Gustavo T Feliciano, Carlos Sanz-Navarro, Mauricio Domingues Coutinho-Neto, Pablo Ordejón, Ralph H Scheicher, Alexandre Reily Rocha

J Phys Chem B· January 2018

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Bias-dependent local structure of water molecules at a metallic interface.
Luana S Pedroza, Pedro Brandimarte, Alexandre Reily Rocha, M-V Fernández-Serra

Chem Sci· January 2018

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Ultrafast charge transfer dynamics pathways in two-dimensional MoS-graphene heterostructures: a core-hole clock approach.
Yunier Garcia-Basabe, Alexandre R Rocha, Flávio C Vicentin, Cesar E P Villegas, Regiane Nascimento

Phys Chem Chem Phys· November 2017

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Theoretical assessment of feasibility to sequence DNA through interlayer electronic tunneling transport at aligned nanopores in bilayer graphene.
Jariyanee Prasongkit, Gustavo T Feliciano, Alexandre R Rocha, Yuhui He, Tanakorn Osotchan

Sci Rep· December 2015

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Molecular model for hydrated biological tissues.
Erika Tiemi Sato, Alexandre Reily Rocha, Luis Felipe das Chagas e Silva de Carvalho, Janete Dias Almeida, Herculano Martinho

Phys Rev E Stat Nonlin Soft Matter Phys· June 2015

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Stretching of BDT-gold molecular junctions: thiol or thiolate termination?
Amaury de Melo Souza, Ivan Rungger, Renato Borges Pontes, Alexandre Reily Rocha, Antônio José Roque da Silva

Nanoscale· November 2014

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Hybridization effects on the out-of-plane electron tunneling properties of monolayers: is h-BN more conductive than graphene?
Xiaoliang Zhong, Rodrigo G Amorim, Alexandre R Rocha, Ravindra Pandey

Nanotechnology· August 2014

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The effects of water molecules on the electronic and structural properties of peptide nanotubes.
T Andrade-Filho, Fabio Furlan Ferreira, Wendel Andrade Alves, Alexandre Reily Rocha

Phys Chem Chem Phys· May 2013

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Strain- and electric field-induced band gap modulation in nitride nanomembranes.
Rodrigo G Amorim, Xiaoliang Zhong, Saikat Mukhopadhyay, Ravindra Pandey, Alexandre R Rocha

J Phys Condens Matter· May 2013

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Confinement effects and why carbon nanotube bundles can work as gas sensors.
Rodrigo G Amorim, A Fazzio, Antônio J R da Silva, Alexandre R Rocha

Nanoscale· April 2013

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Ab initio calculations of structural evolution and conductance of benzene-1,4-dithiol on gold leads.
Renato Borges Pontes, Alexandre Reily Rocha, Stefano Sanvito, Adalberto Fazzio, Antônio José Roque da Silva

ACS Nano· February 2011

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Electronic transport properties of 1,1'-ferrocene dicarboxylic acid linked to Al(111) electrodes.
Cristian Morari, Ivan Rungger, Alexandre R Rocha, Stefano Sanvito, Sorin Melinte

ACS Nano· December 2009

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Towards molecular spintronics.
Alexandre R Rocha, Víctor M García-Suárez, Steve W Bailey, Colin J Lambert, Jaime Ferrer

Nat Mater· April 2005

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