Ir. Adhitya Gandaryus Saputro, S.T., M.Eng., Ph.D.

• Two-electron CO2 Reduction Reaction Mechanism on Nickel Cobalt Phosphate Surface Doped by Transition Metal: A DFT Study (2026)
• Bimetal Modified HKUST-1 as Electrode Material for Supercapacitor (2026)
• Tuning oxygen evolution activity via transition metal doping in bimetallic nickel phosphates (2026)
• Ethylene carbonate decomposition on pristine and oxygen-deficient binary metal oxide surfaces of battery cathode coating (2026)
• Self-functionalisation of axial ligand enhanced oxygen reduction activity in bimetal-atom catalyst (2026)
• Turning Waste into Value: Photocatalytic Conversion of Methane to Methanol Using NiO/TiO2 Catalyst Derived from Spent Ni–Cd Batteries (2026)
• Design of a double-cross microwave metamaterial for glucose composition analysis (2026)
• Effect of the OH functionalization on the catalytic activity of a single-atom catalyst (2026)
• Modulating evanescent-field transduction via interfacial ZIF-8/carbon quantum dot hybridisation for SPR sensing (2026)
• Two-electron CO2 Reduction Reaction Mechanism on Nickel Cobalt Phosphate Surface Doped by Transition Metal: A DFT Study (2026)
• Theoretical insight into the role of N coordination and anchoring positions of FeN4 moieties on ORR performance in Fe-N-C electrocatalyst (2026)
• Density functional study on the oxygen evolution reaction mechanism of transition metal doped bimetallic NiCu phosphate surface (2025)
• Hydrogen evolution reaction mechanism on pristine and defective nickel phosphate surfaces (2025)
• Influence of Transition Metal Doping on the Oxygen Evolution Reaction Activity of Nickel Phosphate Surface (2025)
• DFT study of oxygen reduction reaction activity and stability on Mn-Ni dual-atom electrocatalysts anchored at graphene edges (2025)
• Oxygen evolution reaction activity of Ni3(PO4)2 and bimetallic Ni3M3(PO4)4 (M = Mn, Fe, Co): Insights from DFT and experimental validation (2025)
• CO2 hydrogenation to HCOOH on PdZn surface and supported PdZn Cluster: A Comparative DFT study (2025)
• Gold nanosphere metamaterial-enhanced light absorption in TiO2 (2025)
• Enhanced hydrogen evolution reaction performance on nickel or cobalt doping engineered MoS2: a first-principles study (2025)
• Chitosan-microcrystalline cellulose aerogel films for methylene blue adsorption: A combined experimental and density functional theory study (2025)
• Role of carbon on the hydrogen embrittlement of ∑3(11―2―) [110] symmetrical tilt grain boundary ferritic iron (2025)
• Enhanced Stability and Catalytic Performance of Iron-Manganese Dual-Atoms Supported on Graphene Edges for Oxygen Reduction Reaction (2025)
• Density functional study on the oxygen evolution reaction mechanism of transition metal doped bimetallic NiCu phosphate surface (2025)
• Insights into the role of metal dopant on ammonia decomposition over graphene-supported Ni6, Ni5Pt, and Ni5Rh clusters (2025)
• Influence of Transition Metal Doping on the Oxygen Evolution Reaction Activity of Nickel Phosphate Surface (2025)
• O2-assisted methane oxidation to methanol over single atom-decorated anatase TiO2: mechanistic insights from first principles (2025)
• Influence of Transition Metal Doping on the Oxygen Evolution Reaction Activity of Nickel Phosphate Surface (2025)
• Theoretical study on markedly enhanced oxygen reduction activity of atomically dispersed Fe–N–C catalysts via synergy with iron sub-nanoclusters (2025)
• Enhanced Stability and Catalytic Performance of Iron-Manganese Dual-Atoms Supported on Graphene Edges for Oxygen Reduction Reaction (2025)
• Understanding the Role of Copper Oxidation State on a TiO2/ZSM-5 Catalyst for Photocatalytic CO2 Reduction to Methanol (2025)
• Density functional study on the oxygen evolution reaction mechanism of transition metal doped bimetallic NiCu phosphate surface (2025)
• Gold nanosphere metamaterial-enhanced light absorption in TiO2 (2025)
• Influence of Transition Metal Doping on the Oxygen Evolution Reaction Activity of Nickel Phosphate Surface (2025)
• CO2 and CH3O intermediate adsorption on subnanometer Pdx clusters supported on the ZnO101̅0 surface (2025)
• Zinc oxide nanoflowers as an active material for ethanol gas sensor (2024)
• Molecular Dynamics Study on the Mechanical Properties of BCC Carbon Steel (2024)
• Selectivity of CO2 reduction reaction to CO on the graphitic edge active sites of Fe-single-atom and dual-atom catalysts: A combined DFT and microkinetic modeling (2024)
• Rutile-type metal dioxide (110) surfaces for the cyclic oxidation of methane to methanol (2024)
• Performance prediction and optimisation of even-lighting agrivoltaic systems with semi-transparent PV module in the tropical region (2024)
• Detection of Ammonium Ion by An Electrochemical Sensor Based on Cu-BTC (2024)
• Theoretical Insights into the Carbon Linker Length Effects on the Radical Scavenging Activity of Curcumin (2024)
• Polymeric carbon quantum dots as efficient chlorophyll sensor-analysis based on experimental and computational investigation (2024)
• CTAB-assisted Hydrothermal Method for Tin Oxide Preparation as an Active Materials for Ethylene Gas Detection (2024)
• Improved CH₄ Detection Utilizing Pt-decorated ZnO Nanorods-coated on a Dynamic Microcantilever Surface (2024)
• Density Functional Theory Studies of the Direct Conversion of Methane to Methanol Using O2 on Graphitic MN4G-BN (M = Fe, Co, Cu) and CuN4G-PN Single-Atom Catalysts (2023)
• Tailoring the refractive index of single layer touching circular metamaterial by adjusting the dielectric thickness (2023)
• Microkinetic Modeling of CO2 Hydrogenation to Formic Acid on Transition Metal Doped Ni(111) Surface (2023)
• Graphene-edge-supported iron dual-atom for oxygen reduction electrocatalysts (2023)
• DFT study of lithium diffusion in pristine CaF2 and MgF2 (2023)
• Effect of the oxygen vacancy electronic state on Ni migration in Li0.5(Ni0.8Mn0.1Co0.1)O2 cathode material (2023)
• Density functional study on the adsorption of Na on zigzag graphene nano ribbon doped by B, N, P, and S (2023)
• First-Principles Study of the Dispersion Effects in the Structures and Keto-Enol Tautomerization of Curcumin (2023)
• Data-driven investigation to model the corrosion inhibition efficiency of Pyrimidine-Pyrazole hybrid corrosion inhibitors (2023)
• Conditions to meet for the [CuOH]+ site to be favorable and reactive toward the conversion of methane to methanol over Cu-MOR zeolite (2023)
• A combination of machine learning model and density functional theory method to predict corrosion inhibition performance of new diazine derivative compounds (2023)
• Impact of Hydrogen Coverage Trend on Methyl Formate Adsorption on MoS2 Surface: A First Principles Study (2023)
• Tuning Na adsorption on the edge of a graphitic nanopore by incorporating a functionalized-ligand and single-heteroatom dopant (2023)
• DFT and microkinetic investigation of oxygen reduction reaction on corrosion inhibition mechanism of iron surface by Syzygium Aromaticum extract (2023)
• Enhancing oxygen reduction reaction activity of pyrolyzed Fe–N–C catalyst by the inclusion of BN dopant at the graphitic edges (2023)
• Polymeric carbon quantum dots as efficient chlorophyll sensor-analysis based on experimental and computational investigation
  NAA Nazri, NH Azeman, MHA Bakar, NN Mobarak, AS Masran, ARM Zain, Mohd Adzir Mahdi, Adhitya Gandaryus Saputro, Triati Dewi Kencana Wung, Yunhan Luo, Ahmad Ashrif A Bakar
  Optics & Laser Technology 170, 110259 (2023)
• DFT study of lithium diffusion in pristine CaF2 and MgF2
  FA Ihsan, MH Al-Farizi, JF Sumbowo, AN Firdaus, A Prayoga, AP Wijaya, Farrel D Naufal, Ahmad Nuruddin, Adhitya G Saputro, Ganes Shukri
  AIP Conference Proceedings 2906 (1) (2023)
• Data-driven investigation to model the corrosion inhibition efficiency of Pyrimidine-Pyrazole hybrid corrosion inhibitors
  M Akrom, S Rustad, AG Saputro, HK Dipojono
  Computational and Theoretical Chemistry 1229, 114307 (2023)
• First-Principles Study of the Dispersion Effects in the Structures and Keto–Enol Tautomerization of Curcumin
  R Madinah, F Rusydi, RN Fadilla, V Khoirunisa, LSP Boli, AG Saputro, ...
  ACS omega 8 (37), 34022-34033 (2023)
• Density functional study on the adsorption of Na on zigzag graphene nano ribbon doped by B, N, P, and S
  B Rendy, K Diastama, T Taffarel, PBA Chrysnanda, AG Nurlis, N Abdillah, Nur Rahmawati Ayukaryana, Muhammad Hafizh Shidqi, Ferdiansyah Gustian, Adhitya Gandaryus Saputro
  AIP Conference Proceedings 2623 (1) (2023)
• Tailoring the refractive index of single layer touching circular metamaterial by adjusting the dielectric thickness
  M Hafidzurrahman, HT Yudistira, TMI Riayatsyah, AG Saputro
  Materials Letters, 134726 (2023)
• A Combination of Machine Learning Model and Density Functional Theory Method to Predict Corrosion Inhibition Performance of New Diazine Derivative Compounds
  M Akrom, S Rustad, AG Saputro, A Ramelan, F Fathurrahman, ...
  Materials Today Communications, 106402 (2023)
• Selectivity of CO2 Reduction Reaction to CO on the Graphitic Edge Active Sites of Fe-Single-Atom and Dual-Atom Catalysts: A Combined DFT and Microkinetic Modeling
  A Nuruddin, AG Saputro, AL Maulana, F Rusydi, FT Akbar, HT Yudistira, ...
  Carbon Resources Conversion (2023)
• Density Functional Theory Studies of the Direct Conversion of Methane to Methanol Using O₂ on Graphitic MN₄G-BN (M = Fe, Co, Cu) and CuN₄G-PN Single …
  RPP Sukanli, MH Mahyuddin, AG Saputro, MK Agusta, HT Yudistira, ...
  ACS Applied Nano Materials 6 (8), 6559-6566 (2023)
• DFT and microkinetic investigation of oxygen reduction reaction on corrosion inhibition mechanism of iron surface by Syzygium Aromaticum extract
  M Akrom, AG Saputro, AL Maulana, A Ramelan, A Nuruddin, S Rustad, ...
  Applied Surface Science 615, 156319 (2023)
• Impact of Hydrogen Coverage Trend on Methyl Formate Adsorption on MoS₂ Surface: A First Principles Study
  SEPP Masan, F Rusydi, WAE Prabowo, D Elisandro, WF Mark-Lee, Nabila A Karim, Adhitya G Saputro
  ACS omega 8 (7), 6523-6529 (2023)
• Enhancing oxygen reduction reaction activity of pyrolyzed Fe–N–C catalyst by the inclusion of BN dopant at the graphitic edges
  A Nuruddin, AG Saputro, AL Maulana, AK Fajrial, G Shukri, ...
  Applied Surface Science 608, 155203 (2023)
• Graphene-Edge-Supported Iron Dual-Atom for Oxygen Reduction Electrocatalyst
  JF Sumbowo, FA Ihsan, F Fathurrahman, N Amalia, FT Akbar, Hadi Teguh Yudistira, Nadhratun Naiim Mobarak, Hermawan Kresno Dipojono, Sasfan Arman Wella, Adhitya Gandaryus Saputro
  Physical Chemistry Chemical Physics (2023)
• Effect of oxygen vacancy electronic state on Ni migration in Li0. 5 (Ni0. 8Mn0. 1Co0. 1) O2 cathode material
  RWM Komalig, G Shukri, MK Agusta, MH Mahyuddin, A Sumboja, Adhitya Gandaryus Saputro, Ryo Maezono, Ahmad Nuruddin, Hermawan Kresno Dipojono
  Physical Chemistry Chemical Physics (2023)
• Conditions to meet for the [CuOH]+ site to be favorable and reactive toward the conversion of methane to methanol over Cu-MOR zeolite
  MH Mahyuddin, ET Lasiman, AG Saputro, SV Casuarina, HK Dipojono
  Catalysis Science & Technology 13 (19), 5767-5775 (2023)
• Tuning Na adsorption on the edge of a graphitic nanopore by incorporating a functionalized-ligand and single-heteroatom dopant
  AG Saputro, G Shukri, NN Mobarak, FD Aprilyanti, A Nuruddin, ...
  New Journal of Chemistry 47 (8), 3773-3782 (2023)
• Oxygen Reduction Reaction Mechanism on the Square Paddle-Wheel Cage Site of TM-BTC (TM=Mn, Fe, Cu) Metal-Organic Framework
  A Nuruddin, AG Saputro, SA Abrori, AL Maulana, VL Rahagung, ...
  Journal of Mathematical and Fundamental Sciences 54 (2), 233-248 (2022)
• Small-pore zeolite and zeotype membranes for CO2 capture and sequestration–a review
  W Rahmah, GTM Kadja, MH Mahyuddin, AG Saputro, HK Dipojono, ...
  Journal of Environmental Chemical Engineering 10 (6), 108707 (2023)
• Palm Sugar-Induced Formation of Hexagonal Tungsten Oxide with Nanorod-Assembled Three-Dimensional Hierarchical Frameworks for Nitrogen Dioxide Sensing
  NLW Septiani, G Shukri, AG Saputro, Nugraha, MR Karim, F Al-Mubaddel, ...
  ACS Sustainable Chemistry & Engineering 10 (46), 15035-15045 (2022)
• Anisotropic Li diffusion in pristine and defective ZnO bulk and (101¯ 0) surface
  G Shukri, AG Saputro, PS Tarabunga, FV Panjaitan, MK Agusta, ...
  Solid State Ionics 385, 116025 (2022)
• Using Hand Painting in the Fabrication of a Negative Refractive Index Metamaterial Based on Circular Shape with Paper as the Dielectric
  FRM Hamonangan, HT Yudistira, F Qalbina, AG Saputro, A Faisal (2022)
• Enhanced Lithium Diffusivity in Reduced Cerium Oxides: A First-Principles Study
  Ganes Shukri, Mohammad K. Agusta, Adhitya G. Saputro, Afriyanti Sumboja, Ahmad Nuruddin, and Hermawan K. Dipojono,...
  Journal of Physical Chemistry Cthis link is disabled, 2022, 126(7), pp. 3328–3338 (2022)
• DFT study of lithium diffusion in pristine La2O3
  ET Lasiman, FD Naufal, MF Anshor, AZF Syafira, D Setianto, A Ubaidillah, B Rendy, RWM Komalig, A Nuruddin, AG Saputro, G Shukri
  Journal of Physics: Conference Series 2243 (1), 012108 (2022)
• DFT study on gas-phase decomposition of ethylene carbonate in the presence of LiPF6, LiBF4, PF6-, and BF4
  FD Naufal, ET Lasiman, AZF Syafira, MF Anshor, D Setianto, A Ubaidillah, B Rendy, RWM Komalig, A Nuruddin, AG Saputro, G Shukri
  Journal of Physics: Conference Series 2243 (1), 012109
• Design of a single split-ring resonator-based microwave metamaterial for detection of the composition of vegetable oil and gasoline mixtures
  O Sopian, HT Yudistira, F Qalbina, RA Prahmana, AG Saputro, A Faisal
  Journal of Materials Science: Materials in Electronics 33 (10), 8151-8158 (2022)
• Ethylene Carbonate Adsorption and Decomposition on Pristine and Defective ZnO (101̅0) Surfaces: A First-Principles Study
  G Shukri, B Rendy, AG Saputro, FV Panjaitan, PS Tarabunga, MK Agusta, ...
  The Journal of Physical Chemistry C 126 (4), 2151–2160 (2022)
• The Role of Disaccharides as a Plasticizer in Improving Interaction between Chitosan Chains based Solid Polymer Electrolytes (SPEs)
  NH Ra'il, AG Saputro, N Ataollahi, A Ahmad, NN Mobarak
  New Journal of Chemistry 46, 3844-3855 (2022)
• Molecular Insight into the Role of Zeolite Lattice Constraints on Methane Activation over Cu–O–Cu Active Site
  MH Mahyuddin, AG Saputro, RPP Sukanli, F Fathurrahman, J Rizkiana, ...
  Physical Chemistry Chemical Physics (2022)
• The Role of Disaccharides as a Plasticizer in Improving Interaction between Chitosan Chains based Solid Polymer Electrolytes (SPEs)
  NH Ra'il, AG Saputro, N Ataollahi, A Ahmad, NN Mobarak
  New Journal of Chemistry (2022)
• Adsorption of CO₂ on Fe-montmorillonite: A density functional theory study
  TDK Wungu, Widayani, ID Aditya, AG Saputro, Suprijadi
  AIP Conference Proceedings 2384 (1), 090004 (2021)
• Multilayer flexible metamaterials based on circular shape with negative refractive index at microwave spectrum
  A Rasad, HT Yudistira, F Qalbina, AG Saputro, A Faisal
  Sensors and Actuators A: Physical 332, 113208 (2021)
• Formation of Tilted FeN₄ Configuration as the Origin of Oxygen Reduction Reaction Activity Enhancement on a Pyrolyzed Fe-N-C Catalyst with FeN₄-Edge Active …
  AG Saputro, AL Maulana, F Fathurrahman, MH Mahyuddin, MK Agusta, ...
  The Journal of Physical Chemistry C 125 (36), 19682-19696 (2021)
• Computational Investigation on the∙ OOH Scavenging Sites of Gnetin C
  V Khoirunisa, F Rusydi, LSP Boli, AG Saputro, H Rachmawati, ...
  Food Biophysics 16 (3), 337-345 (2021)
• Two-Electron Electrochemical Reduction of CO₂ on B-Doped Ni–N–C Catalysts: A First-Principles Study
  AL Maulana, AG Saputro, Y Prasetyo, MH Mahyuddin, M Iqbal, ...
  The Journal of Physical Chemistry C 125 (35), 19247-19258 (2021)
• Distinct Behaviors of Cu-and Ni-ZSM-5 Zeolites toward the Post-activation Reactions of Methane
  MH Mahyuddin, S Tanaka, R Kitagawa, AL Maulana, AG Saputro, ...
  The Journal of Physical Chemistry C 125 (35), 19333-19344 (2021)
• Ethylene Carbonate Adsorption and Decomposition on Pristine and Defective ZnO (101̅0) Surfaces: A First-Principles Study
  G Shukri, B Rendy, AG Saputro, FV Panjaitan, PS Tarabunga, MK Agusta, ...
  The Journal of Physical Chemistry C (2021)
• Anisotropic Li diffusion in pristine and defective ZnO
  G Shukri, AG Saputro, PS Tarabunga, FV Panjaitan, MK Agusta, ...
  arXiv preprint arXiv:2107.11544 (2021)
• Theoretical Study of Direct Carbon Dioxide Conversion to Formic Acid on Transition Metal-doped Subnanometer Palladium Clusters.
  AG Saputro, AL Maulana, FD Aprilyanti, HK Dipojono
  Journal of Engineering & Technological Sciences 53 (4) (2021)
• Density functional study on the interaction of Graphene-supported Nickel cluster with CO2 molecule
  MR Pradana, AL Maulana, Y Prasetyo, AG Saputro, MK Agusta, ...
  Journal of Physics: Conference Series 1949 (1), 012012 (2021)
• Solvent-free, small organic lactam-assisted synthesis of ZSM-5 zeolites
  GTM Kadja, MD Rukmana, RR Mukti, MH Mahyuddin, AG Saputro, ...
  Materials Letters 290, 129501 (2021)
• Density functional and microkinetic study of CO2 hydrogenation to methanol on subnanometer Pd cluster doped by transition metal (M= Cu, Ni, Pt, Rh)
  AG Saputro, AL Maulana, F Fathurrahman, G Shukri, MH Mahyuddin, ...
  International Journal of Hydrogen Energy 46 (27), 14418-14428 (2021)
• Effect of polyethylene glycol 6000 on the microstructure and magnetic properties of BaFe10. 4Al1. 6O19
  A Nuruddin, FF Diba, AG Saputro, B Yuliarto, A Ramelan
  Materials Research Express 8 (3), 036102 (2021)
• Agusta M.K., Saputro A.G., Ihsan A.Z., Krishna R., Fathurrahman F., Dipojono H.K., Diño W.A.
  Coadsorption of hydrazine (N2H4) and OH on NiZn surface: A DFT-based study(2020)
• Saputro A.G., Setyagar N.P.P., Agusta M.K., Dipojono H.K., Saputro A.G., Agusta M.K., Dipojono H.K., Saputro A.G., Akbar F.T., Pramudya A.D.
  Effect of surface defects on the interaction of the oxygen molecule with the ZnO(1010) surface(2020)
• Nuruddin A., Yuliarto B., Saputro A.G., Badruzaman, Ramelan A.
  Preparation of polycrystalline silicon from rice husk by thermal decomposition and aluminothermic re(2020)
• PWDFT.jl: A Julia package for electronic structure calculation using density functional theory and p(2020)
• Prabowo W.A.E., Subagjo, Nugraha, Agusta M.K., Saputro A.G., Rustad S., Maezono R., Dino W.A., Dipojono H.K.
  Density functional study of methyl butanoate adsorption and its C-O bonds cleavage on MoS2
• Nugraha, Saputro A.G., Agusta M.K., Akbar F.T., Pramudya A.D.
  Density functional study on benzene, toluene, ethylbenzene and xylene adsorptions on ZnO(100) surfac(2019)
• Saputro A.G., Fajrial A.K., Agusta M.K., Dipojono H.K.
  Density Functional Study on the Formation of Sulfur-doped Configuration on the Active Site of Pyroly(2019)
• Maulana A.L., Putra R.I.D., Saputro A.G., Agusta M.K., Nugraha, Dipojono H.K.
  DFT and microkinetic investigation of methanol synthesis: Via CO2 hydrogenation on Ni(111(2019)
• Fitriana, Septiani N.L.W., Adhika D.R., Saputro A.G., Nugraha, Yuliarto B.
  Enhanced NO Gas Performance of (002)-Oriented Zinc Oxide Nanostructure Thin Films(2019)
• Dipojono H.K., Saputro A.G., Fajrial A.K., Agusta M.K., Akbar F.T., Rusydi F., Wicaksono D.H.B.
  Oxygen reduction reaction mechanism on a phosporus-doped pyrolyzed graphitic Fe/N/C catalyst(2019)
• Khoirunisa V., Boli L.S.P., Fadilla R.N., Saputro A.G., Rachmawati H., Dipojono H.K., Rusydi F.
  Predicting notable radical scavenging sites of gnetin c using density functional theory(2019)
• Putra R.I.D., Maulana A.L., Saputro A.G.
  Study on building machine learning model to predict biodegradable-ready materials(2019)
• Saputro A.G., Putra R.I.D., Maulana A.L., Karami M.U., Pradana M.R., Agusta M.K., Dipojono H.K., Kasai H.
  Theoretical study of CO2 hydrogenation to methanol on isolated small Pdx clust(2019)
• Boli L.S.P., Khoirunisa V., Saputro A.G., Agusta M.K., Rusydi F., Rachmawati H., Dipojono H.K.
  Theoretical study on frontier orbitals of dehydrogenated tetrahydrocurcumin in gas phase(2019)
• Boli L.S.P., Khoirunisa V., Saputro A.G., Agusta M.K., Rusydi F., Rachmawati H., Dipojono H.K.
  Frontier Orbitals of Dehydrogenated Tetrahydrocurcumin in Water Solvent: A Theoretical Study(2018)
• Fajrial A.K., Abdulkarim M.F., Saputro A.G., Agusta M.K., Nugraha, Dipojono H.K.
  Boron and Nitrogen Co-doping Configuration on Pyrolyzed Fe-N4/C Catalyst(2017)
• Agusta M.K., Purwoko P.H., Saputro A.G., Fathurrahman F., Dipojono H.K., Diño W.A.
  Conformational effects on hydrazine and OH coadsorption on Ni(111): A first-principles investigation(2017)
• Rusydi F., Shukri G., Saputro A.G., Agusta M.K., Dipojono H.K., Suprijadi S.
  Dipole strength calculation based on two-level system approximation to study Q=B-band intensity rati(2017)
• Kishida R., Saputro A.G., Arevalo R.L., Kasai H.
  Effects of introduction of -carboxylate, N-methyl, and N-formyl groups on intramolecular cyclizati(2017)
• Fajrial A.K., Saputro A.G., Agusta M.K., Rusydi F., Nugraha, Dipojono H.K.
  First principles study of oxygen molecule interaction with the graphitic active sites of a boron-dop(2017)
• Agusta M.K., Saputro A.G., Tanuwijaya V.V., Hidayat N.N., Dipojono H.K.
  Hydrogen Adsorption on Fe-based Metal Organic Frameworks: DFT Study(2017)
• Nugraha, Saputro A.G., Agusta M.K., Yuliarto B., Dipojono H.K., Rusydi F., Maezono R.
  Selectivity of CO and NO adsorption on ZnO (0002) surfaces: A DFT investigation(2017)
• Nugraha, Saputro A.G., Agusta M.K., Yuliarto B., Dipojono H.K., Maezono R.
  Density functional study of adsorptions of CO2, NO2 and SO2 molecul(2016)
• Saputro A.G., Agusta M.K., Wungu T.D.K., Suprijadi, Rusydi F., Dipojono H.K.
  DFT study of adsorption of CO2 on palladium cluster doped by transition metal(2016)
• Nugraha, Saputro A.G., Agusta M.K., Rusydi F., Maezono R., Dipojono H.K.
  DFT study of the formate formation on Ni(111) surface doped by transition metals [Ni(111)-M; M=Cu, P(2016)
• Agusta M.K., Prasetiyo I., Saputro A.G., Maezono R., Dipojono H.K.
  First-Principles Molecular Dynamics Study on Helium- filled Carbon Nanotube(2016)
• Mechanism of dopachrome tautomerization into 5,6-dihydroxyindole-2-carboxylic acid catalyzed by Cu(I(2015)
• Oxygen reduction reaction on neighboring Fe-N4 and quaternary-N sites of pyrolized Fe/N/C(2015)
• A density-functional study on the change of Q/B-band intensity ratio of zinc tetraphenylporphyrin in(2014)
• A theoretical study of ligand effects on the electronic structures of ligated zinc porphyrin using d(2014)
• Density functional theory study on the interaction of O2 and H2O2 m(2014)
• Effect of pH on elementary steps of dopachrome conversion from first-principles calculation(2014)
• In situ XAFS and HAXPES analysis and theoretical study of cobalt polypyrrole incorporated on carbon (2014)
• Comparative study on the catalytic activity of the TM-N2 active sites (TM = Mn, Fe, Co, N(2013)
• Development of novel materials through computational materials design (CMD)(2013)
• A first principles study on zinc-porphyrin interaction with O2 in zinc-porphyrin(oxygen) complex(2012)
• Wungu T.D.K., Agusta M.K., Saputro A.G., Dipojono H.K., Kasai H.
  First principles calculation on the adsorption of water on lithium-montmorillonite (Li-MMT)(2012)
• Saputro A.G., Rusydi F., Kasai H., Dipojono H.K.
  Oxygen reduction reaction on cobalt-(6)pyrrole cluster: Density functional theory study(2012)
• Dipojono H.K., Saputro A.G., Aspera S.M., Kasai H.
  Density functional theory study on the interaction of O2 molecule with cobalt-(6)pyrrole clusters(2011)
• Dipojono H.K., Safitri I., Nugraha, Budi E.M., Nuryanti, Saputro A.G., David M.Y., Kasai H.
  Immobilization of amino acids leucine and glycine on polypyrrole for biosensor applications: A densi(2011)
• Dipojono H.K., Saputro A.G., Belkada R., Nakanishi H., Kasai H., David M., Sy Dy E.
  Adsorption of O2 on cobalt-n)pyrrole molecules from first-principles calculations(2009)
• Dipojono H.K., Syafitri I., Nugraha N., Saputro A.G.
  Immobilization of leucine on polypyrrole for biosensor applications: A density functional theory stu(2009)

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