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C. Abreu · SciRah

Researcher profile · Semantic Scholar

C. Abreu

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C. Abreu — researcher profile on SciRah

h-index: 15
Works: 51
Citations: 1,652

Most-cited papers

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
Peter K. Eastman, Raimondas Galvelis, Raúl P. Peláez, C. Abreu +21 more
2023Journal of Physical Chemistry B425 citations Open access
Semantic Scholar
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
Peter K. Eastman, Raimondas Galvelis, Raúl P. Peláez, C. Abreu +21 more
2023arXiv.org223 citations Open access
Semantic Scholar
Influence of particle shape on the packing and on the segregation of spherocylinders via Monte Carlo simulations
C. Abreu, F. Tavares, M. Castier
2003188 citations
Semantic Scholar
Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations
C. G. Aimoli, E. Maginn, C. Abreu
2014129 citations
Semantic Scholar
Transport properties of carbon dioxide and methane from molecular dynamics simulations.
C. G. Aimoli, E. Maginn, C. Abreu
2014Journal of Chemical Physics126 citations
Semantic Scholar
Boundary layer flows with Dufour and Soret effects: I: Forced and natural convection
C. Abreu, Marcelo F. Alfradique, A. S. Telles
200670 citations
Semantic Scholar
Thermodynamic Properties of Supercritical Mixtures of Carbon Dioxide and Methane: A Molecular Simulation Study
C. G. Aimoli, E. Maginn, C. Abreu
201449 citations
Semantic Scholar
A new UNIFAC parameterization for the prediction of liquid-liquid equilibrium of biodiesel systems
L. C. B. A. Bessa, Marcela C. Ferreira, C. Abreu, E. Batista +1 more
201634 citations
Semantic Scholar
A general framework for non-Boltzmann Monte Carlo sampling.
C. Abreu, F. Escobedo
2006Journal of Chemical Physics34 citations
Semantic Scholar
Liquid–liquid equilibrium of fatty systems: A new approach for adjusting UNIFAC interaction parameters
Gláucia F. Hirata, C. Abreu, L. C. B. A. Bessa, Marcela C. Ferreira +2 more
201332 citations
Semantic Scholar
On the use of transition matrix methods with extended ensembles.
F. Escobedo, C. Abreu
2006Journal of Chemical Physics32 citations
Semantic Scholar
Deep Learning Foundation Models from Classical Molecular Descriptors
Jackson W. Burns, Akshat Shirish Zalte, C. Abreu, Jochen Sieg +3 more
202522 citations
Semantic Scholar
An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions.
Nawavi Naleem, C. Abreu, Krzysztof Warmuz, Muchen Tong +2 more
2023Journal of Chemical Physics22 citations
Semantic Scholar
Self-diffusion coefficients of methane/n-hexane mixtures at high pressures: An evaluation of the finite-size effect and a comparison of force fields
Thiago J. Pinheiro Dos Santos, C. Abreu, B. Horta, F. Tavares
2019Journal of Supercritical Fluids21 citations Open access
Semantic Scholar
A Monte Carlo simulation of the packing and segregation of spheres in cylinders
C. Abreu, R. Macías-Salinas, F. Tavares, M. Castier
199919 citations Open access
Semantic Scholar
A Novel Configurational-Bias Monte Carlo Method for Lattice Polymers: Application to Molecules with Multicyclic Architectures
C. Abreu, F. Escobedo
200515 citations
Semantic Scholar
Multiple timescale molecular dynamics with very large time steps: avoidance of resonances
C. Abreu, M. Tuckerman
2021European Physical Journal B : Condensed Matter Physics14 citations
Semantic Scholar
Monte Carlo Simulations of the Adsorption of Chainlike Molecules on Two-Dimensional Heterogeneous Surfaces
V. Cabral, C. Abreu, M. Castier, F. Tavares
200314 citations
Semantic Scholar
Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations.
G. C. da Silva, T. Cardozo, G. Amarante, C. Abreu +1 more
2018Physical Chemistry, Chemical Physics - PCCP13 citations
Semantic Scholar
A molecular dynamics study of the solvation of carbon dioxide and other compounds in the ionic liquids [emim][B(CN)4] and [emim][NTf2]
A. Silveira, S. Pereda, F. Tavares, C. Abreu
2018Fluid Phase Equilibria13 citations Open access
Semantic Scholar
Accurate non-asymptotic thermodynamic properties of near-critical N 2 and O 2 computed from molecular dynamics simulations
Jakler Nichele, C. Abreu, L. S. de B. Alves, I. Borges
201813 citations
Semantic Scholar
Molecular dynamics with rigid bodies: Alternative formulation and assessment of its limitations when employed to simulate liquid water.
A. Silveira, C. Abreu
2017Journal of Chemical Physics12 citations
Semantic Scholar
An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package
Shitanshu Bajpai, B. K. Petkov, Muchen Tong, C. Abreu +2 more
2023Journal of Computational Chemistry11 citations Open access
Semantic Scholar
Liquid-liquid equilibrium of systems containing triolein + (fatty acid/ partial acylglycerols/ester) + ethanol: Experimental data and UNIFAC modeling
Marcela C. Ferreira, L. C. B. A. Bessa, C. Abreu, A. Meirelles +1 more
2018Fluid Phase Equilibria10 citations
Semantic Scholar
NON-EQUILIBRIUM MOLECULAR DYNAMICS USED TO OBTAIN SORET COEFFICIENTS OF BINARY HYDROCARBON MIXTURES
F. Furtado, A. Silveira, C. Abreu, F. Tavares
201510 citations Open access
Semantic Scholar
Hamiltonian based resonance-free approach for enabling very large time steps in multiple time-scale molecular dynamics
C. Abreu, M. Tuckerman
2021Molecular Physics9 citations
Semantic Scholar
Fick diffusion coefficients via molecular dynamics: An alternative approach in the Fourier domain
Thiago J. Pinheiro Dos Santos, F. Tavares, C. Abreu
2020Journal of Molecular Liquids9 citations Open access
Semantic Scholar
Molecular Dynamics with Very Large Time Steps for the Calculation of Solvation Free Energies.
C. Abreu, M. Tuckerman
2020Journal of Chemical Theory and Computation9 citations
Semantic Scholar
Thermodynamic properties and fluid phase equilibrium of natural gas containing CO2 and H2O at extreme pressures typically found in pre-salt reservoirs
C. G. Aimoli, D. P. de Carvalho, P. Pessoa, E. Maginn +1 more
20208 citations Open access
Semantic Scholar
DPD Simulations of Homopolymer–Copolymer–Homopolymer Mixtures: Effects of Copolymer Structure and Concentration
Tiago Lemos, C. Abreu, J. Pinto
20207 citations
Semantic Scholar
Evaluation of the SAFT-γ Mie force field with solvation free energy calculations
I. Q. Matos, C. Abreu
2019Fluid Phase Equilibria6 citations
Semantic Scholar
Renormalization group theory applied to the CPA equation of state: Impacts on phase equilibrium and derivative properties
Gabriel M. Silva, C. Abreu, F. Tavares
2019Fluid Phase Equilibria6 citations Open access
Semantic Scholar
Molecular dynamics simulation and experimental validation by X-ray data of hydroxyapatite crystalline structures
C. L. M. Camargo, N. S. Resende, C. A. Perez, C. Abreu +2 more
2017Fluid Phase Equilibria6 citations
Semantic Scholar
Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid-liquid coexistence.
Gabriela B. Correa, Yong Zhang, C. Abreu, F. Tavares +1 more
2023Journal of Chemical Physics5 citations
Semantic Scholar
Mesoscopic Simulation of Dispersed Copolymers: Effects of Chain Length, Chemical Composition, and Block Length Distributions on Self‐Assembly
Tiago Lemos, C. Abreu, J. Pinto
20195 citations
Semantic Scholar
CHEMICAL POTENTIALS OF HARD-CORE MOLECULES BY A STEPWISE INSERTION METHOD
Jéssica C. da S. L. Maciel, C. Abreu, F. Tavares
2018Brazilian Journal of Chemical Engineering5 citations Open access
Semantic Scholar
A phase stability analysis of the combinatorial term of the UNIQUAC model
C. Abreu, M. Castier, F. Tavares
19995 citations
Semantic Scholar
Deep Learning Foundation Models for Low-Data Regimes from Classical Molecular Descriptors.
Jackson W. Burns, Akshat Shirish Zalte, C. Abreu, Jochen Sieg +3 more
2026Journal of Chemical Information and Modeling4 citations
Semantic Scholar
A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies.
Gabriela B. Correa, J. C. S. L. Maciel, F. Tavares, C. Abreu
2022Journal of Chemical Theory and Computation4 citations Open access
Semantic Scholar
Refinement of thermostated molecular dynamics using backward error analysis.
A. Silveira, C. Abreu
2018Journal of Chemical Physics4 citations Open access
Semantic Scholar
Molecular Reconstruction of Heavy Petroleum Fractions: A Bayesian Approach
H. S. Maciel, D. T. Fernandes, C. Abreu, A. Secchi +1 more
2024Energy & Fuels3 citations Open access
Semantic Scholar
A low-disturbance nonequilibrium molecular dynamics algorithm applied to the determination of thermal conductivities
F. Furtado, C. Abreu, F. Tavares
20153 citations
Semantic Scholar
Isochronal sampling in non-Boltzmann Monte Carlo methods.
C. Abreu
2009Journal of Chemical Physics3 citations
Semantic Scholar
QuantumPioneer: Scalable Generation of Quantum Chemical Data for Solution-Phase Hydrogen Transfer Reactions.
Haoyang Wu, Jonathan W. Zheng, Hao‐Wei Pang, Kao Yu-Chi +23 more
2026Journal of the American Chemical Society2 citations Open access
Semantic Scholar
Solute Tempered Adiabatic Free Energy Dynamics for Enhancing Conformational Space Sampling.
Shitanshu Bajpai, C. Abreu, Nishanth N Nair, M. Tuckerman
2025Journal of Chemical Theory and Computation2 citations
Semantic Scholar
Use of COSMO-SAC to Determine the Activity Coefficient and Predict Phase Equilibrium of Binary Systems Involving Methanol, Glycerol and Water
Daniela de Freitas Borghi, C. Abreu, R. Guirardello
20152 citations
Semantic Scholar
MONTE CARLO SIMULATIONS OF THE ADSORPTION OF DIMERS ON STRUCTURED HETEROGENEOUS SURFACES
C. Abreu, F. Peixoto, R. O. Corrêa, A. S. Telles +1 more
20012 citations Open access
Semantic Scholar
SIMULAÇÃO NUMÉRICA DA ADSORÇÃO DE METANO E NITROGÊNIO EM LEITO FIXO CONTENDO SILICALITA
H. R. Sant Anna, A. G. Barreto, F. W. Tavares, C. Abreu +1 more
20141 citations Open access
Semantic Scholar
Integrated Alchemical and Conformational Enhanced Sampling for Solvation Free Energy Calculations
Gabriela B. Correa, C. Abreu, Nishanth N Nair, M. Tuckerman
20260 citations
Semantic Scholar
Thermodynamic and transport properties of methane and carbon dioxide : a molecular simulation study = Propriedades termodinâmicas e de transporte de metano e dióxido de carbono: um estudo por simulação molecular
C. G. Aimoli, C. Abreu
20150 citations
Semantic Scholar

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