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Abreu, Charlles R.A.
50  Ergebnisse:
Personensuche X
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1

OpenMM 8: Molecular Dynamics Simulation with Machine Learni..:

Eastman, Peter ; Galvelis, Raimondas ; Peláez, Raúl P....
The Journal of Physical Chemistry B.  128 (2023)  1 - p. 109-116 , 2023
Link: https://doi.org/10.1021/..
 
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2

Revisiting the pseudo-supercritical path method: An improve..:

Correa, Gabriela B. ; Zhang, Yong ; Abreu, Charlles R. A...
The Journal of Chemical Physics.  159 (2023)  10 - p. , 2023
Link: https://doi.org/10.1063/..
 
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3

An exploration of machine learning models for the determina..:

Naleem, Nawavi ; Abreu, Charlles R. A. ; Warmuz, Krzysztof...
The Journal of Chemical Physics.  159 (2023)  3 - p. , 2023
Link: https://doi.org/10.1063/..
 
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4

An interoperable implementation of collective‐variable base..:

Bajpai, Shitanshu ; Petkov, Brian K. ; Tong, Muchen...
Journal of Computational Chemistry.  44 (2023)  28 - p. 2166-2183 , 2023
Link: https://doi.org/10.1002/..
 
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5

A New Formulation for the Concerted Alchemical Calculation ..:

Correa, Gabriela B. ; Maciel, Jéssica C. S. L. ; Tavares, Frederico W..
Journal of Chemical Theory and Computation.  18 (2022)  10 - p. 5876-5889 , 2022
Link: https://doi.org/10.1021/..
 
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6

Fick diffusion coefficients via molecular dynamics: An alte..:

dos Santos, Thiago J.P. ; Tavares, Frederico W. ; Abreu, Charlles R.A.
Journal of Molecular Liquids.  329 (2021)  - p. 115460 , 2021
Link: https://doi.org/10.1016/..
 
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7

Hamiltonian based resonance-free approach for enabling very..:

Abreu, Charlles R. A. ; Tuckerman, Mark E.
Molecular Physics.  119 (2021)  19-20 - p. , 2021
Link: https://doi.org/10.1080/..
 
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8

Thermodynamic properties and fluid phase equilibrium of nat..:

Aimoli, Cassiano G. ; de Carvalho, Danilo P. ; Pessoa Filho, Pedro A...
Journal of Natural Gas Science and Engineering.  79 (2020)  - p. 103337 , 2020
Link: https://doi.org/10.1016/..
 
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9

Renormalization group theory applied to the CPA equation of..:

Silva, Gabriel M. ; Abreu, Charlles R.A. ; Tavares, Frederico W.
Fluid Phase Equilibria.  506 (2020)  - p. 112365 , 2020
Link: https://doi.org/10.1016/..
 
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10

Self-diffusion coefficients of methane/n-hexane mixtures at..:

dos Santos, Thiago J.P. ; Abreu, Charlles R.A. ; Horta, Bruno A.C..
The Journal of Supercritical Fluids.  155 (2020)  - p. 104639 , 2020
Link: https://doi.org/10.1016/..
 
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11

Molecular Dynamics with Very Large Time Steps for the Calcu..:

Abreu, Charlles R. A. ; Tuckerman, Mark E.
Journal of Chemical Theory and Computation.  16 (2020)  12 - p. 7314-7327 , 2020
Link: https://doi.org/10.1021/..
 
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12

Refinement of thermostated molecular dynamics using backwar..:

Silveira, Ana J. ; Abreu, Charlles R. A.
The Journal of Chemical Physics.  150 (2019)  11 - p. , 2019
Link: https://doi.org/10.1063/..
 
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13

Evaluation of the SAFT-γ Mie force field with solvation fre..:

Matos, Isabela Q. ; Abreu, Charlles R.A.
Fluid Phase Equilibria.  484 (2019)  - p. 88-97 , 2019
Link: https://doi.org/10.1016/..
 
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14

Molecular dynamics simulation and experimental validation b..:

Camargo, Carla L.M. ; Resende, Neuman S. ; Perez, Carlos A.C....
Fluid Phase Equilibria.  470 (2018)  - p. 60-67 , 2018
Link: https://doi.org/10.1016/..
 
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15

Accurate non-asymptotic thermodynamic properties of near-cr..:

Nichele, Jakler ; Abreu, Charlles R.A. ; Alves, Leonardo S. de B..
The Journal of Supercritical Fluids.  135 (2018)  - p. 225-233 , 2018
Link: https://doi.org/10.1016/..
 
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