SAKTILAB Molecular Simulation Laboratory

Publications

2026

Computational Study of Aryl Transfer Mechanism from Oxygen toward Nitrogen Catalyzed by Acridinium Ion
Computational Study of Aryl Transfer Mechanism from Oxygen toward Nitrogen Catalyzed by Acridinium Ion
Muhamad Abdulkadir Martoprawiro, Nabil Khwarizmi Syuhada, Nova Pratiwi Indriyani, Aditya Wibawa Sakti
The Journal of Physical Chemistry A  ·  01 Jan 2026  ·  doi:10.1021/acs.jpca.5c07329
Density-Functional Tight-Binding Molecular Dynamics Simulation of Graphene Oxide-Ionic Liquid Electrolyte Interface in Sodium-Ion Batteries
Density-Functional Tight-Binding Molecular Dynamics Simulation of Graphene Oxide-Ionic Liquid Electrolyte Interface in Sodium-Ion Batteries
Mirella Fonda Maahury, Aditya Wibawa Sakti, Hiromi Nakai
The Journal of Physical Chemistry C  ·  01 Jan 2026  ·  doi:10.1021/acs.jpcc.5c07064
Structural, Electronic, and Optical Properties of Bi-Doped Cubic Lead-Free Perovskite CsSnBr3: A Density Functional Theory Study
Structural, Electronic, and Optical Properties of Bi-Doped Cubic Lead-Free Perovskite CsSnBr3: A Density Functional Theory Study
Parsaoran Siahaan, Sa’idatul Wafiyah, Muhammad B Abid, Dwi Hudiyanti, Suci Z Hildayani, Tri Windarti, Mukhammad Asy’ari, Aditya W Sakti
Journal of Inorganic and Organometallic Polymers and Materials  ·  01 Jan 2026  ·  doi:10.1007/s10904-026-04341-6
DFT/TDDFT Study of Electronic and Optical Properties of Modified Indigofera Tinctoria Dyes as Solar Cell Sensitizers
DFT/TDDFT Study of Electronic and Optical Properties of Modified Indigofera Tinctoria Dyes as Solar Cell Sensitizers
Syafri Syafri, Fandi Oktasendra, Nurul Widya, Permono Adi Putro, Harman Amir, Husin Alatas, Faozan Ahmad, Aditya Wibawa Sakti
[no publisher info]  ·  01 Jan 2026  ·  FijEmSkAAAAJ:mB3voiENLucC
Effect of carboxymethyl substitution position on urea interaction with carboxymethyl chitosan: a density functional theory study
Effect of carboxymethyl substitution position on urea interaction with carboxymethyl chitosan: a density functional theory study
Parsaoran Siahaan, Putri DW Karimah, Muhammad B Abid, Dwi Hudiyanti, Suci Z Hildayani, Aditya W Sakti, Daru SB Anugrah
Journal of Molecular Modeling  ·  01 Jan 2026  ·  doi:10.1007/s00894-026-06677-9

2025

Insights into proton transfer dynamics in histidine tautomers of amyloid-β (1-40)
Insights into proton transfer dynamics in histidine tautomers of amyloid-β (1-40)
Yingqi Tang, Yoshifumi Nishimura, Nannan Li, Hai Li, Abbas Salimi, Kensuke Ishida, Aditya Wibawa Sakti, Hiromi Nakai, Rakesh Parida, Jin Yong Lee
Communications Chemistry  ·  11 Dec 2025  ·  doi:10.1038/s42004-025-01790-x
Deciphering the reaction mechanisms of furfural to furfuryl alcohol hydrogenation by cobalt(II) phenoxyimine catalyst
Deciphering the reaction mechanisms of furfural to furfuryl alcohol hydrogenation by cobalt(II) phenoxyimine catalyst
Abel D.F. Natawardaja, Nova Pratiwi Indriyani, Aditya Wibawa Sakti
Molecular Catalysis  ·  01 Dec 2025  ·  doi:10.1016/j.mcat.2025.115469
MAPPING THE LANDSCAPE OF BIOMATERIALS IN ORTHOPAEDICS: A BIBLIOMETRIC ANALYSIS OF GLOBAL RESEARCH TRENDS 2010-2025
MAPPING THE LANDSCAPE OF BIOMATERIALS IN ORTHOPAEDICS: A BIBLIOMETRIC ANALYSIS OF GLOBAL RESEARCH TRENDS 2010-2025
Syafri Syafri, Ratnawulan Ratnawulan, Riri Jonuarti, Husin Alatas, Faozan Ahmad, Aditya Wibawa Sakti
PILLAR OF PHYSICS  ·  31 Oct 2025  ·  doi:10.24036/4ca30154
Synthesis, structural characterization, and catalytic performance of Pd(II) complexes with fluorine- and methyl-substituted Schiff bases: Experimental and theoretical insights
Synthesis, structural characterization, and catalytic performance of Pd(II) complexes with fluorine- and methyl-substituted Schiff bases: Experimental and theoretical insights
Nur Husnina Nasaruddin, Shahrul Nizam Ahmad, Amalina Mohd Tajuddin, Nova Pratiwi Indriyani, Aditya Wibawa Sakti, Yessi Permana, Nor Mas Mira Abd Rahman, Nor Saadah Mohd Yusof, Hadariah Bahron
Inorganic Chemistry Communications  ·  01 Jun 2025  ·  doi:10.1016/j.inoche.2025.114186
On the Variation of Intercalation Voltage in Si-doped (Na3+ yV2 (PO4) 3-y (SiO4) y) Cathode Material: A First-Principles Study
On the Variation of Intercalation Voltage in Si-doped (Na3+ yV2 (PO4) 3-y (SiO4) y) Cathode Material: A First-Principles Study
Qory Cipta Scientika, Sasfan Arman Wella, Fadjar Fathurrahman, Ahmad Nuruddin, Isa Anshori, Aditya Wibawa Sakti, Ganes Shukri
Journal of Physics: Conference Series  ·  01 Jan 2025  ·  doi:10.1088/1742-6596/2980/1/012019
Deciphering the Mechanism of the Nickel-Catalyzed Catalytic Transfer Hydrogenation of Furfural to Furfuryl Alcohol
Deciphering the Mechanism of the Nickel-Catalyzed Catalytic Transfer Hydrogenation of Furfural to Furfuryl Alcohol
Nova Pratiwi Indriyani, Nabil Khwarizmi Syuhada, Aditya Wibawa Sakti, Muhamad Abdulkadir Martoprawiro, Yessi Permana, I Made Arcana
The Journal of Physical Chemistry A  ·  01 Jan 2025  ·  doi:10.1021/acs.jpca.5c00853
Quantum Mechanical Simulation Analysis of the Impact of Amine Derived Compounds on Metal-Organic Frameworks MIL-53 (Al) for CO2 Gas Adsorption
Quantum Mechanical Simulation Analysis of the Impact of Amine Derived Compounds on Metal-Organic Frameworks MIL-53 (Al) for CO2 Gas Adsorption
Muttaqin, Muhammad Kahfi Fadhlillah, Dara Khairunnisa, Raisya Salsabila, Aditya Wibawa Sakti
IOP Conference Series: Earth and Environmental Science  ·  01 Jan 2025  ·  doi:10.1088/1755-1315/1521/1/012026
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)-XTB
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)-XTB
Fenti Fatmawati, Aditya Wibawa Sakti, Suci Zulaikha Hildayani, Akhmaloka, Fida Madayanti Warganegara, Muhamad Abdulkadir Martoprawiro
Journal of Molecular Modeling  ·  01 Jan 2025  ·  doi:10.1007/s00894-025-06408-6
MAPPING THE LANDSCAPE OF BIOMATERIALS IN ORTHOPAEDICS: A BIBLIOMETRIC ANALYSIS OF GLOBAL RESEARCH TRENDS 2010-2025
MAPPING THE LANDSCAPE OF BIOMATERIALS IN ORTHOPAEDICS: A BIBLIOMETRIC ANALYSIS OF GLOBAL RESEARCH TRENDS 2010-2025
Syafri Syafri, Ratnawulan Ratnawulan, Riri Jonuarti, Husin Alatas, Faozan Ahmad, Aditya Wibawa Sakti
PILLAR OF PHYSICS  ·  01 Jan 2025  ·  FijEmSkAAAAJ:4JMBOYKVnBMC
Investigation of Li-Ion Hopping in Ionic-Liquid-Incorporated Methyl Cellulose/Carboxymethyl Cellulose Solid Polymer Electrolyte: A Molecular Simulation Insight
Investigation of Li-Ion Hopping in Ionic-Liquid-Incorporated Methyl Cellulose/Carboxymethyl Cellulose Solid Polymer Electrolyte: A Molecular Simulation Insight
Kensuke Ishida, Aditya Wibawa Sakti, Sun Theo Constan Lotebulo Ndruru, Hiromi Nakai
The Journal of Physical Chemistry B  ·  01 Jan 2025  ·  doi:10.1021/acs.jpcb.5c04146
Deciphering the reaction mechanisms of furfural to furfuryl alcohol hydrogenation by cobalt (II) phenoxyimine catalyst
Deciphering the reaction mechanisms of furfural to furfuryl alcohol hydrogenation by cobalt (II) phenoxyimine catalyst
Abel DF Natawardaja, Nova Pratiwi Indriyani, Aditya Wibawa Sakti
Molecular Catalysis  ·  01 Jan 2025  ·  FijEmSkAAAAJ:IWHjjKOFINEC
Insights into proton transfer dynamics in histidine tautomers of amyloid-β (1-40)
Insights into proton transfer dynamics in histidine tautomers of amyloid-β (1-40)
Yingqi Tang, Yoshifumi Nishimura, Nannan Li, Hai Li, Abbas Salimi, Kensuke Ishida, Aditya Wibawa Sakti, Hiromi Nakai, Rakesh Parida, Jin Yong Lee
Communications Chemistry  ·  01 Jan 2025  ·  FijEmSkAAAAJ:hFOr9nPyWt4C
Synthesis, structural characterization, and catalytic performance of Pd (II) complexes with fluorine-and methyl-substituted Schiff bases: Experimental and theoretical insights
Synthesis, structural characterization, and catalytic performance of Pd (II) complexes with fluorine-and methyl-substituted Schiff bases: Experimental and theoretical insights
Nur Husnina Nasaruddin, Shahrul Nizam Ahmad, Amalina Mohd Tajuddin, Nova Pratiwi Indriyani, Aditya Wibawa Sakti, Yessi Permana, Nor Mas Mira Abd Rahman, Nor Saadah Mohd Yusof, Hadariah Bahron
Inorganic Chemistry Communications  ·  01 Jan 2025  ·  FijEmSkAAAAJ:QIV2ME_5wuYC

2024

Exploring the energetics of Suzuki cross-coupling reaction: A computational study of palladium and nickel catalysts
Exploring the energetics of Suzuki cross-coupling reaction: A computational study of palladium and nickel catalysts
Laila Roikhatul Jannah, Aditya Wibawa Sakti, Muhamad Abdulkadir Martoprawiro, Gagus Ketut Sunnardianto
Molecular Catalysis  ·  01 May 2024  ·  doi:10.1016/j.mcat.2024.114103
Ring-opening polymerization of ε-caprolactone by Zr(IV) tris(β-diketonates): Electronic character of complexes in initiation and propagation steps
Ring-opening polymerization of ε-caprolactone by Zr(IV) tris(β-diketonates): Electronic character of complexes in initiation and propagation steps
Muhammad Yusuf, Nova Pratiwi Indriyani, Arifin, Aditya Wibawa Sakti, Hiromi Nakai, I Made Arcana, Muhamad Abdulkadir Martoprawiro, Yessi Permana
Inorganica Chimica Acta  ·  01 Feb 2024  ·  doi:10.1016/j.ica.2023.121872
Hydroxyl group of cellulose derivatives in promoting Li <sup>+</sup> transport mechanism in solid polymer electrolyte membrane
Hydroxyl group of cellulose derivatives in promoting Li + transport mechanism in solid polymer electrolyte membrane
Qolby Sabrina, Nurhalis Majid, Titik Lestariningsih, Sun Theo Constan Lotebulo Ndruru, Aditya Wibawa Sakti, Akihide Sugawara, Rike Yudianti, Hiroshi Uyama
Sustainable Energy & Fuels  ·  01 Jan 2024  ·  doi:10.1039/D4SE01056F
Density-functional tight-binding molecular dynamics study on fixation reaction of CO2 to styrene oxide catalyzed by Mg-MOF-74 metal-organic framework
Density-functional tight-binding molecular dynamics study on fixation reaction of CO2 to styrene oxide catalyzed by Mg-MOF-74 metal-organic framework
Chien-Pin Chou, Aditya Wibawa Sakti, Yuta Tsuchiya, Yasushi Sekine, Hiromi Nakai
Chemistry Letters  ·  01 Jan 2024  ·  doi:10.1093/chemle/upae004
Effects of fused thiophene Π-bridge on the electronic and optical properties of modified theaflavin natural dye
Effects of fused thiophene Π-bridge on the electronic and optical properties of modified theaflavin natural dye
Syafri, Faozan Ahmad, Aditya Wibawa Sakti, Permono A Putro, Alvius Tinambunan, Husin Alatas
Molecular Simulation  ·  01 Jan 2024  ·  doi:10.1080/08927022.2024.2316372
Exploring the energetics of Suzuki cross-coupling reaction: A computational study of palladium and nickel catalysts
Exploring the energetics of Suzuki cross-coupling reaction: A computational study of palladium and nickel catalysts
Laila Roikhatul Jannah, Aditya Wibawa Sakti, Muhamad Abdulkadir Martoprawiro, Gagus Ketut Sunnardianto
Molecular Catalysis  ·  01 Jan 2024  ·  FijEmSkAAAAJ:qxL8FJ1GzNcC
Density-functional tight-binding molecular dynamics study on fixation reaction of CO2 to styrene oxide catalyzed by Mg-MOF-74 metal-organic framework
Density-functional tight-binding molecular dynamics study on fixation reaction of CO2 to styrene oxide catalyzed by Mg-MOF-74 metal-organic framework
Chien-Pin Chou, Aditya Wibawa Sakti, Yuta Tsuchiya, Yasushi Sekine, Hiromi Nakai
Chemistry Letters  ·  01 Jan 2024  ·  FijEmSkAAAAJ:_kc_bZDykSQC
Ring-opening polymerization of ε-caprolactone by Zr (IV) tris (β-diketonates): Electronic character of complexes in initiation and propagation steps
Ring-opening polymerization of ε-caprolactone by Zr (IV) tris (β-diketonates): Electronic character of complexes in initiation and propagation steps
Muhammad Yusuf, Nova Pratiwi Indriyani, Aditya Wibawa Sakti, Hiromi Nakai, I Made Arcana, Muhamad Abdulkadir Martoprawiro, Yessi Permana
Inorganica Chimica Acta  ·  01 Jan 2024  ·  FijEmSkAAAAJ:ULOm3_A8WrAC
Facile synthesis of carboxymethyl cellulose from Indonesia's coconut fiber cellulose for bioplastics applications
Facile synthesis of carboxymethyl cellulose from Indonesia's coconut fiber cellulose for bioplastics applications
Sun Theo Constan Lotebulo Ndruru, Naufal Amri, Samuel Budhi Wardhana Kusuma, Ridho Prasetyo, Atika Trisna Hayati, …, Muhammad Ghozali, Anita Marlina, Aditya Wibawa Sakti, Deana Wahyuningrum, I Made Arcana
Polymer Engineering & Science  ·  01 Jan 2024  ·  doi:10.1002/pen.26838
Hydroxyl group of cellulose derivatives in promoting Li+ transport mechanism in solid polymer electrolyte membrane
Hydroxyl group of cellulose derivatives in promoting Li+ transport mechanism in solid polymer electrolyte membrane
Qolby Sabrina, Nurhalis Majid, Titik Lestariningsih, Sun Theo Constan Lotebulo Ndruru, Aditya Wibawa Sakti, Akihide Sugawara, Rike Yudianti, Hiroshi Uyama
Sustainable Energy & Fuels  ·  01 Jan 2024  ·  FijEmSkAAAAJ:4DMP91E08xMC
Fabrication of solid polymer electrolyte based on carboxymethyl cellulose complexed with lithium acetate salt as Lithium‐ion battery separator
Fabrication of solid polymer electrolyte based on carboxymethyl cellulose complexed with lithium acetate salt as Lithium‐ion battery separator
Dhea Afrisa Darmawan, Evi Yulianti, Qolby Sabrina, Kensuke Ishida, Aditya Wibawa Sakti, Hiromi Nakai, Edi Pramono, Sun Theo Constan Lotebulo Ndruru
Polymer Composites  ·  01 Jan 2024  ·  doi:10.1002/pc.27902

2023

Quantum mechanical assessment on the optical properties of capsanthin conformers
Quantum mechanical assessment on the optical properties of capsanthin conformers
Permono Adi Putro, Aditya Wibawa Sakti, Faozan Ahmad, Hiromi Nakai, Husin Alatas
Journal of Computational Chemistry  ·  01 Jan 2023  ·  doi:10.1002/jcc.27199

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?
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?
Leo Saputra, Arifin, Nunik Gustini, Novitasari Sinambela, Nova Pratiwi Indriyani, Aditya Wibawa Sakti, Ubed Sonai Fahruddin Arrozi, Muhamad A. Martoprawiro, Aep Patah, Yessi Permana
Molecular Catalysis  ·  01 Dec 2022  ·  doi:10.1016/j.mcat.2022.112768
Zr-MOFs–catalyzed transfer hydrogenation of furfural to furfuryl alcohol: Unveiled performance of DUT-52
Zr-MOFs–catalyzed transfer hydrogenation of furfural to furfuryl alcohol: Unveiled performance of DUT-52
Karina Dania Agusta, Martina Fridayanti Miharja, Aditya Wibawa Sakti, Ubed Sonai Fahruddin Arrozi, Laela Mukaromah, Aep Patah, Takayoshi Hara, Yessi Permana
Molecular Catalysis  ·  01 May 2022  ·  doi:10.1016/j.mcat.2022.112265
ANALISIS TEORI ENERGI DESOLVASI ION NATRIUM PADA PELARUT ELEKTROLIT ORGANIK MENGGUNAKAN DENSITY FUNCTIONAL TIGHT BINDING (DFTB): THEORETICAL ANALYSIS OF DESOLVATION ENERGY SODIUM IONS IN ORGANIC ELECTROLYTE SOLVENTS USING DENSITY FUNCTIONAL TIGHT BINDING (DFTB)
ANALISIS TEORI ENERGI DESOLVASI ION NATRIUM PADA PELARUT ELEKTROLIT ORGANIK MENGGUNAKAN DENSITY FUNCTIONAL TIGHT BINDING (DFTB): THEORETICAL ANALYSIS OF DESOLVATION ENERGY SODIUM IONS IN ORGANIC ELECTROLYTE SOLVENTS USING DENSITY FUNCTIONAL TIGHT BINDING (DFTB)
Ismiatul Hidayah, Multazam Multazam, Yahdi Yahdi, Aditya Wibawa Sakti
SPIN JURNAL KIMIA & PENDIDIKAN KIMIA  ·  01 Jan 2022  ·  FijEmSkAAAAJ:5nxA0vEk-isC
Effects of Nickel/Manganese Variation on Na2Mn3–zNizO7 for Sodium-Ion Battery Cathodes
Effects of Nickel/Manganese Variation on Na2Mn3–zNizO7 for Sodium-Ion Battery Cathodes
Alvius Tinambunan, Faozan Ahmad, Aditya Wibawa Sakti, Permono Adi Putro, Syafri, Husin Alatas
The Journal of Physical Chemistry C  ·  01 Jan 2022  ·  doi:10.1021/acs.jpcc.2c06321
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?
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?
Leo Saputra, Nunik Gustini, Novitasari Sinambela, Nova Pratiwi Indriyani, Aditya Wibawa Sakti, Ubed Sonai Fahruddin Arrozi, Muhamad A Martoprawiro, Aep Patah, Yessi Permana
Molecular Catalysis  ·  01 Jan 2022  ·  FijEmSkAAAAJ:MXK_kJrjxJIC
Effects of salt concentration on the water and ion self-diffusion coefficients of a model aqueous sodium-ion battery electrolyte
Effects of salt concentration on the water and ion self-diffusion coefficients of a model aqueous sodium-ion battery electrolyte
Aditya Wibawa Sakti, Setyanto Tri Wahyudi, Faozan Ahmad, Noviyan Darmawan, Hendradi Hardhienata, Husin Alatas
The Journal of Physical Chemistry B  ·  01 Jan 2022  ·  doi:10.1021/acs.jpcb.1c09619
Zr-MOFs–catalyzed transfer hydrogenation of furfural to furfuryl alcohol: Unveiled performance of DUT-52
Zr-MOFs–catalyzed transfer hydrogenation of furfural to furfuryl alcohol: Unveiled performance of DUT-52
Karina Dania Agusta, Martina Fridayanti Miharja, Aditya Wibawa Sakti, Ubed Sonai Fahruddin Arrozi, Laela Mukaromah, Aep Patah, Takayoshi Hara, Yessi Permana
Molecular Catalysis  ·  01 Jan 2022  ·  FijEmSkAAAAJ:0EnyYjriUFMC

2021

Cloning, heterologous expression, and characterization of a novel thioesterase from natural sample
Cloning, heterologous expression, and characterization of a novel thioesterase from natural sample
Suharti, Gita Mahardika, Raissa, Laksmi Dewi, Heni Yohandini, Made Puspasari Widhiastuty, Raden Aditya Wibawa Sakti, Setyanto Tri Wahyudi, Akhmaloka
Heliyon  ·  01 Mar 2021  ·  doi:10.1016/j.heliyon.2021.e06542
Is Oxygen Diffusion Faster in Bulk CeO2 or on a (111)-CeO2 Surface? A Theoretical Study
Is Oxygen Diffusion Faster in Bulk CeO2 or on a (111)-CeO2 Surface? A Theoretical Study
Aditya Wibawa Sakti, Chien-Pin Chou, Yoshifumi Nishimura, Hiromi Nakai
Chemistry Letters  ·  01 Jan 2021  ·  FijEmSkAAAAJ:Se3iqnhoufwC
Cloning, heterologous expression, and characterization of a novel thioesterase from natural sample
Cloning, heterologous expression, and characterization of a novel thioesterase from natural sample
Gita Mahardika, Laksmi Dewi, Heni Yohandini, Made Puspasari Widhiastuty, Raden Aditya Wibawa Sakti, Setyanto Tri Wahyudi
Heliyon  ·  01 Jan 2021  ·  FijEmSkAAAAJ:UebtZRa9Y70C

2020

Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube
Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube
Ken-ichi Otake, Kazuya Otsubo, Tokutaro Komatsu, Shun Dekura, Jared M. Taylor, …, Chien-Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai, Hiroshi Kitagawa
Nature Communications  ·  18 Feb 2020  ·  doi:10.1038/s41467-020-14627-z
Cover Image, Volume 10, Issue 1
Cover Image, Volume 10, Issue 1
Aditya W Sakti, Yoshifumi Nishimura, Hiromi Nakai
Wiley Periodicals, Inc.  ·  01 Jan 2020  ·  doi:10.1002/wcms.1459
CCDC 1441705: Experimental Crystal Structure Determination
CCDC 1441705: Experimental Crystal Structure Determination
Ken-ichi Otake, Kazuya Otsubo, Tokutaro Komatsu, Shun Dekura, Jared M Taylor, …, Chien-Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai, Hiroshi Kitagawa
(No Title)  ·  01 Jan 2020  ·  FijEmSkAAAAJ:R3hNpaxXUhUC
Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3 Surface
Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al2O3 Surface
Aditya W Sakti, Chien-Pin Chou, Hiromi Nakai
ACS omega  ·  01 Jan 2020  ·  doi:10.1021/acsomega.0c00203
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
Recent advances in quantum‐mechanical molecular dynamics simulations of proton transfer mechanism in various water‐based environments
Aditya W Sakti, Yoshifumi Nishimura, Hiromi Nakai
Wiley Periodicals, Inc.  ·  01 Jan 2020  ·  doi:10.1002/wcms.1419
Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube
Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube
Ken-ichi Otake, Kazuya Otsubo, Tokutaro Komatsu, Shun Dekura, Jared M Taylor, …, Chien-Pin Chou, Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai, Hiroshi Kitagawa
Nature communications  ·  01 Jan 2020  ·  FijEmSkAAAAJ:ufrVoPGSRksC

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
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
Hiromi NAKAI, Yoshifumi NISHIMURA, Aditya Wibawa SAKTI, Tanabat MUDCHIMO, Chien-Pin CHOU
Vacuum and Surface Science  ·  10 Aug 2019  ·  doi:10.1380/vss.62.486
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
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， 周建斌
表面と真空  ·  01 Jan 2019  ·  FijEmSkAAAAJ:eQOLeE2rZwMC
Development of Divide‐and‐Conquer Density‐Functional Tight‐Binding Method for Theoretical Research on Li‐Ion Battery
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
[no publisher info]  ·  01 Jan 2019  ·  doi:10.1002/tcr.201800141

2018

Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases
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
The Journal of Physical Chemistry A  ·  01 Jan 2018  ·  doi:10.1021/acs.jpca.7b10664
Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations
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  ·  01 Jan 2018  ·  doi:10.1021/acs.jctc.7b00855

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
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  ·  10 Aug 2017  ·  doi:10.1246/bcsj.20170142
Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water
Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water
Sakti Aditya Wibawa, Nishimura Yoshifumi, Nakai Hiromi
[no publisher info]  ·  01 Jan 2017  ·  FijEmSkAAAAJ:-f6ydRqryjwC
Divide-and-conquer density-functional tight-binding molecular dynamics study on the formation of carbamate ions during CO2 chemical absorption in aqueous amine solution
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  ·  01 Jan 2017  ·  FijEmSkAAAAJ:2osOgNQ5qMEC
Divide-and-conquer-type density-functional tight-binding simulations of hydroxide ion diffusion in bulk water
Divide-and-conquer-type density-functional tight-binding simulations of hydroxide ion diffusion in bulk water
Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai
The Journal of Physical Chemistry B  ·  01 Jan 2017  ·  doi:10.1021/acs.jpcb.6b10659

2016

Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System
Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System
Nakai Hiromi, Sakti Aditya Wibawa, Nishimura Yoshifumi
[no publisher info]  ·  01 Jan 2016  ·  FijEmSkAAAAJ:hC7cP41nSMkC
Divide-and-conquer-type density-functional tight-binding molecular dynamics simulations of proton diffusion in a bulk water system
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
The Journal of Physical Chemistry B  ·  01 Jan 2016  ·  doi:10.1021/acs.jpcb.5b12439

Accurate pKa Evaluation by Metadynamics Simulation at the Density-Functional Tight-Binding Level
Accurate pKa Evaluation by Metadynamics Simulation at the Density-Functional Tight-Binding Level
Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakai
[no publisher info]  ·  [no date info]  ·  FijEmSkAAAAJ:9yKSN-GCB0IC
Supporting Information: Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water
Supporting Information: Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water
Aditya Wibawa Sakti, Yoshifumi Nishimura, Hiromi Nakaia
[no publisher info]  ·  [no date info]  ·  FijEmSkAAAAJ:UeHWp8X0CEIC
Quantum Molecular Dynamics Study on Proton Transfer and Chemical Reaction in Condensed Phase
Quantum Molecular Dynamics Study on Proton Transfer and Chemical Reaction in Condensed Phase
サクティ, アディチャ
(No Title)  ·  [no date info]  ·  FijEmSkAAAAJ:YsMSGLbcyi4C
Quantum Molecular Dynamics Study on Proton Transfer and Chemical Reaction in Condensed Phase
Quantum Molecular Dynamics Study on Proton Transfer and Chemical Reaction in Condensed Phase
Aditya Wibawa Sakti
(No Title)  ·  [no date info]  ·  FijEmSkAAAAJ:TQgYirikUcIC