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  • Dr. rer. nat. Niko Prasetyo, S.Si., M.Sc.

Dr. rer. nat. Niko Prasetyo, S.Si., M.Sc.

  • 25 December 2022, 17.24
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SCOPUSGARUDAWOS/PUBLONS ORCID

Email : nikop@ugm.ac.id
Education Background :
Doctor, Ph.D, Computational Chemistry, Universitas Inssbruck, 2019
Master, M.Sc., Departemen Kimia, Universitas Gadjah Mada, 2015
Undergraduate, S.Si., Departemen Kimia, Universitas Gadjah Mada, 2012
Research Interest :
Kimia kuantum, dinamika molekuler
Aktif meneliti terkait penerapan metode QM/MM untuk analisis struktur, sifat dinamis pelarutan ion, dan fenomena padat-cair. Juga aktif meneliti terkait simulasi dinamika molekul senyawa dalam pelarut non-air. Familiar dengan berbagai penggunaan software seperti AMBER, Gromacs, OpenMM, Gaussian, Crystal14, CP2K, DFTB+, ORCA dan Turbomole.
Research Cluster/Group :
Teori/Komputasi
List of Publications :
2022
Corrosion Inhibition Properties of Phenyl Phthalimide Derivatives against Carbon Steel in the Acidic Medium: DFT, MP2, and Monte Carlo Simulation StudiesS Hadisaputra, AA Purwoko, A Hakim, N Prasetyo, S Hamdiani
ACS Omega

2022
Theoretical investigation on the structure of mixed-metal zeolitic imidazolate framework and its interaction with CO2FI Pambudi, N Prasetyo
Computational Materials Science 210, 111033

2022
Fate of Water Molecules on (11-20) and (1-102) α-Alumina Surfaces: 2D Periodic Self-Consistent Charge-Density Functional Tight-Binding/Molecular Mechanics Molecular Dynamics StudyN Prasetyo, AA Oktarini, MF Pradipta
Journal of Physical Chemistry C

2022
Irregular Structure of the Hydrated Ag+ in Aqueous Solution and its Dynamics: an Insight from Perturbation Theory Hybrid Forces Molecular Dynamics SimulationN Prasetyo
Journal of Molecular Liquids, 119688

2022
Codoping Effect of Nitrogen (N) to Iron (Fe) Doped Zirconium Titanate (ZrTiO 4) Composite toward Its Visible Light Responsiveness as PhotocatalystsR Hayati, R Kurniawan, N Prasetyo, S Sudiono, A Syoufian
Indonesian Journal of Chemistry

2022
Effect of Pt Cluster Size on CO2 Adsorption and Activation on (110) and (100) γ-Alumina Surfaces: Insights from DFT using a Periodic Boundary ApproachN Prasetyo, HR Wicaksono
Journal of Molecular Modelling

2022
Lability of the First Solvation Shell of Silver Cations in Liquid Ammonia: A Quantum Mechanical Charge Field Molecular Dynamics Simulation StudyN Prasetyo, Y Hidayat
Journal of Molecular Liquids

2021
Insight into the structure of the heulandite-type zeolite containing aromatic compounds using periodic density functional theoryFI Pambudi, N Prasetyo
Materials Today Communications 26, 102028

2021
Toward hydrogen storage material in fluorinated zirconium metal-organic framework (MOF-801): a periodic density functional theory (DFT) study of fluorination and adsorptionN Prasetyo, FI Pambudi
International Journal of Hydrogen Energy 46 (5), 4222-4228

2021
The effect of electron correlation in unraveling the hydration properties of Sc3+ in aqueous solution: A rigid body quantum mechanics/molecular mechanics simulation studyN Prasetyo
Journal of Molecular Liquid

2020
Quantum chemical and Monte Carlo simulation studies on inhibition performance of caffeine and its derivatives against corrosion of copperS Hadisaputra, AA Purwoko, LRT Savalas, N Prasetyo, E Yuanita, …
Coatings 10 (11), 1086

2020
First solvation shell structure and dynamics of solvated Ca2+ in dilute aqueous ammonia by first principle approach: a QMCF MD simulation studyN Prasetyo, AT Zikri, S Hadisaputra
Monatshefte für Chemie-Chemical Monthly 151 (10), 1493-1500

2020
Hybrid Forces Molecular Dynamics on the Lability, Dynamics and “Structure Breaking Effect” of Cs+ in Liquid AmmoniaY Hidayat, F Rahmawati, IF Nurcahyo, N Prasetyo, HD Pranowo
Bulletin of the Chemical Society of Japan

2020
Carbon dioxide in liquid ammonia: An ab initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) simulation study on structure …N Prasetyo, TS Hofer
Journal of Molecular Liquids 304, 112667

2019
Application of Enhanced Hybrid Forces Molecular Dynamics Simulation for Single Ion Solvation and Solid-Liquid InterfaceN Prasetyo
university of innsbruck

2019
Adsorption and Dissociation of Water Molecules at α-Al2O3 (0001) Surface: A 2-dimensional Hybrid Self-Consistent Charge Density Functional Based Tight-Binding /Molecular …N Prasetyo, TS Hofer
Comput. Mater. Sci. 19, 295-204

2018
Structure, dynamics, and hydration free energy of carbon dioxide in aqueous solution: a quantum mechanical/molecular mechanics molecular dynamics thermodynamic integration (QM …N Prasetyo, TS Hofer
Journal of Chemical Theory and Computation 14 (12), 6472-6483

2018
Single-ion thermodynamics from first principles. Calculation of the Absolute Hydration Free Energy and Single-Electrode Potential of Aqueous Li+ using ab initio Quantum …N Prasetyo, PH Hünenberger, TS Hofer
J. Chem. Theory Comput

2017
Exploring structure and dynamics of solvated Ca (II) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulationN Prasetyo, W Utami, R Armunanto, TS Hofer
Journal of Molecular Liquids 242, 286-292

2017
Revisiting structure and dynamics of Ag+ in 18.6% aqueous ammonia: An ab initio quantum mechanical charge field simulationN Prasetyo, R Armunanto
Chemical Physics Letters 652, 243-248

2016
The explosive sensitivity on the complex formation of 3-nitro-1, 2, 4-triazol-5-one and metal ions based on density functional studyS Hadisaputra, N Prasetyo
Makara Journal of Science 20 (2), 5

2016
Comprehensive Study on The Solvation of Sr (II) IonIN Fitriani, W Utami, N Prasetyo, R Armunanto
MATEC Web of Conferences 62, 04001

2016
Lithium (I) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation studyN Prasetyo, LR Canaval, K Wijaya, R Armunanto
Chemical Physics Letters 619, 158-162

2015
KAJIAN STRUKTUR DAN DINAMIKA SOLVASI LITIUM (I) DALAM AMONIAK CAIR MENGGUNAKAN SIMULASI DINAMIKA MOLEKULAR QMCF (QUANTUM MECHANICAL CHARGE FIELD)N PRASETYO
Universitas Gadjah Mada

2015
STUDI DFT PADA INTERAKSI CO2 DENGAN KLUSTER SITUS PERMUKAAN (110) DAN (100)?-ALUMINA; DFT STUDY OF INTERACTION BETWEEN CO2 MOLECULE WITH (110) AND (100)?-ALUMINA SURFACES SITE …N Prasetyo
Universitas Gadjah Mada

2012
Penambatan Molekul dan Simulasi Dinamika Molekuler Kandungan Minyak Kayu Manis dan Minyak Serai Dapur Sebagai Antibakteri Methicillin Resistant Staphylococcus aureusCL Kaharudin, AA Afkauni, AY Pramudyansyah, N Prasetyo
ALCHEMY Jurnal Penelitian Kimia 18 (2)