Revisiting the pseudo-supercritical path method: An improved formulation for the alchemical calculation of solid–liquid coexistence von Correa, Gabriela B., Zhang, Yong, Abreu, Charlles R. A., Tavares, Frederico W., Maginn, Edward J.

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An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions von Naleem, Nawavi, Abreu, Charlles R. A., Warmuz, Krzysztof, Tong, Muchen, Kirmizialtin, Serdal, Tuckerman, Mark E.

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Refinement of thermostated molecular dynamics using backward error analysis von Silveira, Ana J., Abreu, Charlles R. A.

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A low-disturbance nonequilibrium molecular dynamics algorithm applied to the determination of thermal conductivities von Furtado, Filipe A., Abreu, Charlles R. A., Tavares, Frederico W.

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OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials von Eastman, Peter, Galvelis, Raimondas, Peláez, Raúl P., Abreu, Charlles R. A., Farr, Stephen E., Gallicchio, Emilio, Gorenko, Anton, Henry, Michael M., Hu, Frank, Huang, Jing, Krämer, Andreas, Michel, Julien, Mitchell, Joshua A., Pande, Vijay S., Rodrigues, João PGLM, Rodriguez-Guerra, Jaime, Simmonett, Andrew C., Singh, Sukrit, Swails, Jason, Turner, Philip, Wang, Yuanqing, Zhang, Ivy, Chodera, John D., De Fabritiis, Gianni, Markland, Thomas E.

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An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package von Bajpai, Shitanshu, Petkov, Brian K., Tong, Muchen, Abreu, Charlles R. A., Nair, Nisanth N., Tuckerman, Mark E.

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A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies von Correa, Gabriela B., Maciel, Jéssica C. S. L., Tavares, Frederico W., Abreu, Charlles R. A.

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Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations von da Silva, Guilherme C Q, Cardozo, Thiago M, Amarante, Giovanni W, Abreu, Charlles R A, Horta, Bruno A C

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Molecular Reconstruction of Heavy Petroleum Fractions: A Bayesian Approach von Maciel, Helton S., Fernandes, Diego T., Abreu, Charlles R. A., Secchi, Argimiro R., Tavares, Frederico W.

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Evaluation of the SAFT-γ Mie force field with solvation free energy calculations von Matos, Isabela Q., Abreu, Charlles R.A.

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Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations von Aimoli, Cassiano G., Maginn, Edward J., Abreu, Charlles R.A.

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A Novel Configurational-Bias Monte Carlo Method for Lattice Polymers:  Application to Molecules with Multicyclic Architectures von Abreu, Charlles R. A, Escobedo, Fernando A

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Fick diffusion coefficients via molecular dynamics: An alternative approach in the Fourier domain von dos Santos, Thiago J.P., Tavares, Frederico W., Abreu, Charlles R.A.

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A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies von Correa, Gabriela B, Jessica C S L Maciel, Tavares, Frederico W, Abreu, Charlles R A

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Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulationsElectronic supplementary information (ESI) available. See DOI:... von da Silva, Guilherme C. Q, Cardozo, Thiago M, Amarante, Giovanni W, Abreu, Charlles R. A, Horta, Bruno A. C

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Monte Carlo Simulations of the Adsorption of Chainlike Molecules on Two-Dimensional Heterogeneous Surfaces von Cabral, Vladimir F, Abreu, Charlles R. A, Castier, Marcelo, Tavares, Frederico W

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Molecular dynamics simulation and experimental validation by X-ray data of hydroxyapatite crystalline structures von Camargo, Carla L.M., Resende, Neuman S., Perez, Carlos A.C., Abreu, Charlles R.A., Salim, Vera M.M., Tavares, Frederico W.

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Liquid–liquid equilibrium of fatty systems: A new approach for adjusting UNIFAC interaction parameters von Hirata, Gláucia F., Abreu, Charlles R.A., Bessa, Larissa C.B.A., Ferreira, Marcela C., Batista, Eduardo A.C., Meirelles, Antonio J.A.

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Refinement of Thermostated Molecular Dynamics Using Backward Error Analysis von Silveira, Ana J, Abreu, Charlles R A

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Influence of particle shape on the packing and on the segregation of spherocylinders via Monte Carlo simulations von Abreu, Charlles R.A., Tavares, Frederico W., Castier, Marcelo

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