Solvation Structure and Dynamics of Li+ in Ternary Ionic Liquid–Lithium Salt Electrolytes Q Huang, TC Lourenço, LT Costa, Y Zhang, EJ Maginn, B Gurkan
The Journal of Physical Chemistry B 123 (2), 516-527, 2018
73 2018 Insights on the Solubility of CO2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View TC Lourenço, MFC Coelho, TC Ramalho, D van der Spoel, LT Costa
Environmental science & technology 47 (13), 7421-7429, 2013
70 2013 A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes TC Lourenço, Y Zhang, LT Costa, EJ Maginn
The Journal of chemical physics 148 (19), 2018
43 2018 Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries TC Lourenco, LG Dias, JLF Da Silva
ACS Applied Energy Materials 4 (5), 4444-4458, 2021
31 2021 Interfacial structures in ionic liquid-based ternary electrolytes for lithium-metal batteries: a molecular dynamics study TC Lourenço, M Ebadi, D Brandell, JLF Da Silva, LT Costa
The Journal of Physical Chemistry B 124 (43), 9648-9657, 2020
22 2020 Understanding the Solubility of Acetaminophen in 1-n -Alkyl-3-methylimidazolium-Based Ionic Liquids Using Molecular Simulation AS Paluch, TC Lourenço, F Han, LT Costa
The Journal of Physical Chemistry B 120 (13), 3360-3369, 2016
19 2016 Tuning aprotic solvent properties with long alkyl chain ionic liquid for lithium-based electrolytes TC Lourenço, LMS Barros, CG Anchieta, TCM Nepel, JPO Júlio, LG Dias, ...
Journal of Materials Chemistry A 10 (21), 11684-11701, 2022
10 2022 Fluoroalkoxyaluminate-based ionic liquids as electrolytes for sodium-ion batteries J Fiates, RH Ratochinski, TC Lourenco, JLF Da Silva, LG Dias
Journal of Molecular Liquids 369, 120919, 2023
9 2023 Local environment structure and dynamics of CO2 in the 1-ethyl-3-methylimidazolium bis (trifluoromethanesulfonyl) imide and related ionic liquids TC Lourenço, S Aparicio, GC Costa, LT Costa
The Journal of Chemical Physics 146 (10), 2017
9 2017 Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid RM de Souza, TC Lourenco, LJA de Siqueira, M Karttunen, JLF Da Silva, ...
Journal of Molecular Liquids 338, 116648, 2021
8 2021 Molecular dynamics investigation of the structural and energetic properties of CeO 2–MO x (M= Gd, La, Ce, Zr) nanoparticles JPA De Mendonca, TC Lourenço, LPM Freitas, AAE Santo, GT Feliciano, ...
Materials Advances 2 (23), 7759-7772, 2021
7 2021 A molecular dynamics study of a fully zwitterionic copolymer/ionic liquid‐based electrolyte: Li+ transport mechanisms and ionic interactions T C Lourenço, M Ebadi, M J Panzer, D Brandell, L T Costa
Journal of Computational Chemistry 42 (23), 1689-1703, 2021
6 2021 Dielectric behavior of water in [bmim] [ R Fuentes-Azcatl, GJC Araujo, TC Lourenço, CTOG Costa, JWM Carneiro, ...
Theoretical Chemistry Accounts 140 (9), 125, 2021
6 2021 Theoretical framework based on molecular dynamics and data mining analyses for the study of potential energy surfaces of finite-size particles JPA de Mendonça, FV Calderan, TC Lourenco, MG Quiles, JLF Da Silva
Journal of Chemical Information and Modeling 62 (22), 5503-5512, 2022
5 2022 Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining AS Moraes, GA Pinheiro, TC Lourenço, MC Lopes, MG Quiles, LG Dias, ...
Journal of Chemical Information and Modeling 62 (19), 4702-4712, 2022
5 2022 Identification of sodiation mechanisms in graphite-based negative electrodes by molecular dynamics simulations combined with potential of mean force TC Lourenço, LJA Siqueira, LG Dias, JLF Da Silva
Electrochimica Acta 468, 143149, 2023
2 2023 Correction to Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries TC Lourenço, LG Dias, JLF Da Silva
ACS Applied Energy Materials 5 (10), 13079-13080, 2022
2 2022 Theoretical Investigation of the Na+ Transport Mechanism and Electrolyte Performance in Ionic Liquids Sodium-ion Electrolytes. ACS Appl TC Lourenço, LG Dias, JLF Da Silva
Energy Mater, 2021
2 2021 Correction to “Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study” TC Lourenco, M Ebadi, D Brandell, JLF Da Silva, LT Costa
The Journal of Physical Chemistry B 125 (40), 11337-11337, 2021
1 2021 Steric and Electrostatic Effects on the Diffusion of CH4 /CH3 OH in Copper-Exchanged Zeolites: Insights from Enhanced Sampling Molecular Dynamics and Free … LPM Freitas, AA Espirito Santo, TC Lourenco, JLF Da Silva, GT Feliciano
Langmuir 37 (26), 8014-8023, 2021
1 2021 