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The Journal of Physical Chemistry. B|January 24, 2017
Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk WaterAditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi NakaiThe Journal of Physical Chemistry. B|December 24, 2015
Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water SystemHiromi Nakai, Aditya Wibawa Sakti, Yoshifumi NishimuraJournal of Chemical Theory and Computation|December 6, 2017
Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics SimulationsAditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi NakaiChemical Record (New York, N.Y.)|November 22, 2018
Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion BatteryChien-Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, et al.The Journal of Physical Chemistry. A|December 12, 2017
Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI PhasesAditya Wibawa Sakti, Yoshifumi Nishimura, Chien-Pin Chou, et al.Journal of Computational Chemistry|August 7, 2023
Quantum mechanical assessment on the optical properties of capsanthin conformersPermono Adi Putro, Aditya Wibawa Sakti, Faozan Ahmad, et al.The Journal of Physical Chemistry. A|February 6, 2026
Computational Study of Aryl Transfer Mechanism from Oxygen toward Nitrogen Catalyzed by Acridinium IonMuhamad Abdulkadir Martoprawiro, Nabil Khwarizmi Syuhada, Nova Pratiwi Indriyani, et al.The Journal of Physical Chemistry. B|October 27, 2025
Investigation of Li-Ion Hopping in Ionic-Liquid-Incorporated Methyl Cellulose/Carboxymethyl Cellulose Solid Polymer Electrolyte: A Molecular Simulation InsightKensuke Ishida, Aditya Wibawa Sakti, Sun Theo Constan Lotebulo Ndruru, et al.The Journal of Physical Chemistry. B|March 10, 2022
Effects of Salt Concentration on the Water and Ion Self-Diffusion Coefficients of a Model Aqueous Sodium-Ion Battery ElectrolyteAditya Wibawa Sakti, Setyanto Tri Wahyudi, Faozan Ahmad, et al.Journal of Molecular Modeling|July 12, 2025
Separation mechanism and chiral-HPLC chromatogram profile of racemic mandelate compounds: a comparative study between experiment and computation using conformer-rotamer ensemble sampling tool (CREST)-XTBFenti Fatmawati, Aditya Wibawa Sakti, Suci Zulaikha Hildayani, et al.Pageof 2