SAKTI LAB


Molecular Simulation Laboratory

Sakti Lab


Our research focus on investigating chemical phenomenon by using computational and theoretical approaches at classical and quantum mechanical levels. We also develop a new method and model for designing new materials and molecules.  

Current research topics:
  1. DOCKUP, a molecular docking software with quantum mechanical-based scoring method.
  2. Molecular design on pour point depressant at quantum-mechanical level.
  3. Molecular dynamics simulations for Li-ion and Na-ion batteries development.
  4. Dye sensitized solar cell development at density-functional tight-binding and density-functional theory levels.
  5. Molecular investigation of waste degradation on photocalytic surface.
  6. ComUP, a set of python package to automate quantum chemical and classical calculations.  

Publications


Efficient Computational Chemistry Protocol Implementations for Chemical Research in Pandemic Situation


A. Sakti, N. Tanyela


Proceedings of the 1st International Conference on Contemporary Risk Studies, ICONIC-RS 2022, 31 March-1 April 2022, South Jakarta, DKI Jakarta, Indonesia, 2022


Effects of Salt Concentration on the Water and Ion Self-Diffusion Coefficients of a Model Aqueous Sodium-Ion Battery Electrolyte.


A. W. Sakti, S. T. Wahyudi, Faozan Ahmad, Noviyan Darmawan, H. Hardhienata, H. Alatas


The journal of physical chemistry. B, 2022


Zr-MOFs–catalyzed transfer hydrogenation of furfural to furfuryl alcohol: Unveiled performance of DUT-52


Karina Dania Agusta, Martina Fridayanti Miharja, A. W. Sakti, U. S. Arrozi, Laela Mukaromah, Aep Patah, Takayoshi Hara, Yessi Permana


Molecular Catalysis, 2022


Nitrile modulated-Ni(0) phosphines in trans-selective phenylpropenoids isomerization: An allylic route by a regular η1-N(end-on) or an alkyl route via a flipped-nitrile?


L. Saputra, Arifin, N. Gustini, N. Sinambela, Nova Pratiwi Indriyani, A. Sakti, U. S. Arrozi, M. Martoprawiro, Aep Patah, Yessi Permana


Molecular Catalysis, 2022


Cloning, heterologous expression, and characterization of a novel thioesterase from natural sample


Suharti, G. Mahardika, Raíssa, L. Dewi, H. Yohandini, M. P. Widhiastuty, Raden Aditya Wibawa Sakti, S. T. Wahyudi, Akhmaloka


Heliyon, 2021


Is Oxygen Diffusion Faster in Bulk CeO2 or on a (111)-CeO2 Surface? A Theoretical Study


Aditya Wibawa Sakti, Aditya Wibawa Sakti, Chien-Pin Chou, Yoshifumi Nishimura, Hiromi Nakai, Hiromi Nakai


Chemistry Letters, vol. 50(4), 2021 21, pp. 568-571


Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube


Ken‐ichi Otake, K. Otsubo, T. Komatsu, Shun Dekura, Jared M. Taylor, R. Ikeda, K. Sugimoto, A. Fujiwara, Chien‐Pin Chou, A. W. Sakti, Y. Nishimura, H. Nakai, H. Kitagawa


Nature Communications, 2020


Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3 Surface.


Aditya W. Sakti, Aditya W. Sakti, Chien Pin Chou, Hiromi Nakai, Hiromi Nakai


ACS omega, vol. 5(12), 2020 Feb 18, pp. 6862-6871


Recent advances in quantum-mechanical molecular dynamics simulations of proton transfer mechanism in various water-based environments


Aditya W. Sakti, Yoshifumi Nishimura, Hiromi Nakai, Hiromi Nakai


Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 10(1), 2020 1


Cover Image, Volume 10, Issue 1


A. W. Sakti, Yoshifumi Nishimura, Hiromi Nakai


WIREs Computational Molecular Science, 2019


Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery


Chien Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai, Hiromi Nakai


Chemical Record, vol. 19(4), 2019 Mar 1, pp. 746-757


Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations.


A. W. Sakti, Y. Nishimura, H. Nakai


Journal of chemical theory and computation, 2018


Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-ion Battery.


Chien‐Pin Chou, A. W. Sakti, Y. Nishimura, H. Nakai


Chemical record, 2018


Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases.


Aditya Wibawa Sakti, Yoshifumi Nishimura, Chien Pin Chou, Hiromi Nakai


Journal of Physical Chemistry A, vol. 122(1), 2018 11, pp. 33-40


Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations


Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai


Journal of Chemical Theory and Computation, vol. 14(1), 2018 9, pp. 351-356


Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water.


A. W. Sakti, Y. Nishimura, H. Nakai


The journal of physical chemistry. B, 2017


Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution


Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiroshi Sato, Hiromi Nakai


Bulletin of the Chemical Society of Japan, vol. 90(11), 2017 Jul 10, pp. 1230-1235


Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water


Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai


Journal of Physical Chemistry B, vol. 121(6), 2017 Jan 3, pp. 1362-1371


Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System


Hiromi Nakai, Aditya Wibawa Sakti, Yoshifumi Nishimura


Journal of Physical Chemistry B, vol. 120(1), 2016 5, pp. 217-221


STUDI SIFAT MEKANIK MOLEKUL PROTEIN MIRIP UBIQUITIN DENGAN METODE STEERED MOLECULAR DYNAMICS DAN ONIOM


Raden Aditya Wibawa Sakti, D. M. A. Martoprawiro, D. R. Hertadi


2014

Projects


Courses


Computational Chemistry and Applications


The subject teaches about the application of the frontier quantum mechanical methods for various applications.


Contact


Aditya Wibawa Sakti, D.Sc.


Associate Professor



Department of Chemistry and Biochemistry


Global Center for Science and Engineering, Waseda University, Tokyo, Japan


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