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Journal of Inorganic Biochemistry|November 14, 2017
Inclusion complexes between cisplatin and oxidized carbon nanostructures: A theoretical approachLeonardo A De Souza, Hélio F Dos Santos, Luciano T Costa, et al.
The Journal of Physical Chemistry. B|September 23, 2020
Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics StudyTuanan C Lourenço, Mahsa Ebadi, Daniel Brandell, et al.
ACS Omega|September 15, 2025
Evidence of the Giant Barocaloric Effect in the PVA-Slime System by Molecular Dynamics SimulationsRichard Javier Caraballo-Vivas, Marcelo Albuquerque, Vanessa Torres, et al.
The Journal of Chemical Physics|September 3, 2020
A potential for molecular simulation of compounds with linear moietiesDavid van der Spoel, Henning Henschel, Paul J van Maaren, et al.
The Journal of Chemical Physics|February 9, 2026
Water and chloroform pure component and binary mixtures: New insights from molecular dynamics simulationsMarcelo Albuquerque, Alexandre Moni Pereira, Jarede S Martins, et al.
ACS Omega|July 10, 2026
Unveiling the Electronic and Optoelectronic Behavior of Phenothiazine Derivatives through Theoretical InsightsMurugesan Panneerselvam, Anantha Narayanan Sri Gayathri, Madhu Deepan Kumar, et al.
Macromolecules|February 25, 2020
Restricted Ion Transport by Plasticizing Side Chains in Polycarbonate-Based Solid ElectrolytesMahsa Ebadi, Therese Eriksson, Prithwiraj Mandal, et al.
The Journal of Chemical Physics|December 27, 2023
Strain induced electrochemical behaviors of ionic liquid electrolytes in an electrochemical double layer capacitor: Insights from molecular dynamics simulationsTribeni Roy, Saurav Goel, Luciano T Costa, et al.
Journal of Molecular Modeling|April 1, 2017
Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theoryMateus R Lage, Juliana M Morbec, Marcelo H Santos, et al.
Environmental Science & Technology|May 31, 2013
Insights on the solubility of CO2 in 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide from the microscopic point of viewTuanan C Lourenço, Mariny F C Coelho, Teodorico C Ramalho, et al.
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