| Quantum chemical and Monte Carlo simulation studies on inhibition performance of caffeine and its derivatives against corrosion of copper S Hadisaputra, AA Purwoko, LRT Savalas, N Prasetyo, E Yuanita, ... Coatings 10 (11), 1086, 2020 | 49 | 2020 |
| Toward hydrogen storage material in fluorinated zirconium metal-organic framework (MOF-801): A periodic density functional theory (DFT) study of fluorination and adsorption N Prasetyo, FI Pambudi International Journal of Hydrogen Energy 46 (5), 4222-4228, 2021 | 44 | 2021 |
| Lithium (I) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation study N Prasetyo, LR Canaval, K Wijaya, R Armunanto Chemical Physics Letters 619, 158-162, 2015 | 26 | 2015 |
| 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, 2018 | 24 | 2018 |
| 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, 2019 | 22 | 2019 |
| 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 | 22 | 2018 |
| Corrosion Inhibition Properties of Phenyl Phthalimide Derivatives against Carbon Steel in the Acidic Medium: DFT, MP2, and Monte Carlo Simulation Studies S Hadisaputra, AA Purwoko, A Hakim, N Prasetyo, S Hamdiani ACS Omega, 2022 | 19 | 2022 |
| Revisiting structure and dynamics of Ag+ in 18.6% aqueous ammonia: An ab initio quantum mechanical charge field simulation N Prasetyo, R Armunanto Chemical Physics Letters 652, 243-248, 2016 | 14 | 2016 |
| Exploring structure and dynamics of solvated Ca (II) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation N Prasetyo, W Utami, R Armunanto, TS Hofer Journal of Molecular Liquids 242, 286-292, 2017 | 11 | 2017 |
| Insight into the structure of the heulandite-type zeolite containing aromatic compounds using periodic density functional theory FI Pambudi, N Prasetyo Materials Today Communications 26, 102028, 2021 | 9 | 2021 |
| The effect of electron correlation in unraveling the hydration properties of Sc3+ in aqueous solution: A rigid body quantum mechanics/molecular mechanics simulation study N Prasetyo Journal of Molecular Liquid, 2021 | 9 | 2021 |
| 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, 2020 | 8 | 2020 |
| Theoretical investigation on the structure of mixed-metal zeolitic imidazolate framework and its interaction with CO2 FI Pambudi, N Prasetyo Computational Materials Science 210, 111033, 2022 | 7 | 2022 |
| Irregular Structure of the Hydrated Ag+ in Aqueous Solution and its Dynamics: an Insight from Perturbation Theory Hybrid Forces Molecular Dynamics Simulation N Prasetyo Journal of Molecular Liquids, 119688, 2022 | 7 | 2022 |
| Development of chromium-impregnated sulfated silica as a mesoporous catalyst in the production of biogasoline from used cooking oil via a hydrocracking process K Wijaya, TS Ningrum, AJ Saviola, N Prasetyo, ZL Ardelia, RA Fitria, ... Reaction Kinetics, Mechanisms and Catalysis 137 (2), 971-989, 2024 | 5 | 2024 |
| Copper-and-Nitrogen-Codoped Zirconium Titanate (Cu-N-ZrTiO 4) as a Photocatalyst for Photo-Degradation of Methylene Blue under Visible-Light Irradiation L Rahmawati, R Kurniawan, N Prasetyo, S Sudiono, A Syoufian Indonesian Journal of Chemistry, 2023 | 5 | 2023 |
| Effect of Pt Cluster Size on CO2 Adsorption and Activation on (110) and (100) γ-Alumina Surfaces: Insights from DFT using a Periodic Boundary Approach N Prasetyo, HR Wicaksono Journal of Molecular Modelling, 2022 | 4 | 2022 |
| Lability of the First Solvation Shell of Silver Cations in Liquid Ammonia: A Quantum Mechanical Charge Field Molecular Dynamics Simulation Study N Prasetyo, Y Hidayat Journal of Molecular Liquids, 2022 | 4 | 2022 |
| Codoping Effect of Nitrogen (N) to Iron (Fe) Doped Zirconium Titanate (ZrTiO 4) Composite toward Its Visible Light Responsiveness as Photocatalysts R Hayati, R Kurniawan, N Prasetyo, S Sudiono, A Syoufian Indonesian Journal of Chemistry, 2022 | 3 | 2022 |
| Hybrid Forces Molecular Dynamics on the Lability, Dynamics and “Structure Breaking Effect” of Cs+ in Liquid Ammonia Y Hidayat, F Rahmawati, IF Nurcahyo, N Prasetyo, HD Pranowo Bulletin of the Chemical Society of Japan, 2020 | 3 | 2020 |
Karna WijayaProfessor of Chemistry, Gadjah Mada UniversityAdresse e-mail validée de ugm.ac.id