Quantum mechanical assessment on the optical properties of capsanthin conformers

Permono Adi Putro, A. Sakti, Faozan Ahmad, Hiromi Nakai, H. Alatas

Journal of Computational Chemistry, 2023

Effects of Nickel/Manganese Variation on Na2Mn3–zNizO7 for Sodium-Ion Battery Cathodes

Alvius Tinambunan, Faozan Ahmad, A. Sakti, Permono Adi Putro, Syafri, H. Alatas

Journal of Physical Chemistry C, 2022

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

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

A. W. Sakti, Chien‐Pin Chou, H. Nakai

ACS omega, 2020

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

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

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

WIREs Computational Molecular Science, 2019

Cover Image, Volume 10, Issue 1

A. W. Sakti, Yoshifumi Nishimura, Hiromi Nakai

WIREs Computational Molecular Science, 2019

Surface Reaction Simulation based on Divide-and-Conquer Type Density Functional Tight-Binding Molecular Dynamics (DC-DFTB-MD) Method : Case for Proton Diffusion on Pt(111) Surface

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

Vacuum and Surface Science, 2019

分割統治型密度汎関数強束縛分子動力学（DC-DFTB-MD）法による表面反応シミュレーション：Pt(111)表面上のプロトン拡散

中井 浩巳, 西村 好史, A. W. Sakti, Tanabat Mudchimo, 周 建斌

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

Erratum: Bull. Chem. Soc. Jpn. 2017, 90, 1230 Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO2 Chemical Absorption in Aqueous Amine Solution

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

2017

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.

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

The journal of physical chemistry. B, 2016

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

ナノスケール化学反応系に対する分割統治型密度汎関数強束縛分子動力学(DC‐DFTB‐MD)シミュレーション

西村好史, S. Wibawa, 中井浩巳

2015

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