2025

• Götz, Adam Grønhøj; Miranda, Leander Edward Michels Brito; Akola, Jaakko. (2025) Density functional investigation of the heterogeneous nucleation of graphite on divalent metal oxides and sulfides. Acta Materialia
  Academic article

2024

• Ahlstedt, Olli; Akola, Jaakko Eemeli. (2024) Hydrogen evolution descriptors of 55-atom PtNi nanoclusters and interaction with graphite. Journal of Physics: Condensed Matter
  Academic article
• Hanslin, Sander Øglænd; Jónsson, Hannes; Akola, Jaakko Eemeli. (2024) Doping-Induced Enhancement of Hydrogen Evolution at MoS2 Electrodes. ChemPhysChem
  Academic article
• Sadan, Syam; Svenum, Ingeborg-Helene; Hanslin, Sander Øglænd; Akola, Jaakko. (2024) Reaction modelling of hydrogen evolution on nickel phosphide catalysts: density functional investigation. Physical Chemistry, Chemical Physics - PCCP
  Academic article
• Miranda, Leander Edward Michels Brito; Cygan, Bogdan; Pawlyta, Miroslawa; Jezierski, Jan; Götz, Adam; Akola, Jaakko Eemeli. (2024) Graphite nucleation on (Al, Si, Mg)-nitrides: Elucidating the chemical interactions and turbostratic structures in spheroidal graphite cast irons. Carbon
  Academic article

2023

• Hanslin, Sander Øglænd; Jónsson, Hannes; Akola, Jaakko Eemeli. (2023) Sulfur-deficient edges as active sites for hydrogen evolution on MoS<inf>2</inf>. Physical Chemistry, Chemical Physics - PCCP
  Academic article
• Wang, Zhi; Zhu, Yan-Jie; Ahlstedt, Olli; Konstantinou, Konstantinos; Akola, Jaakko Eemeli; Tung, Chen-Ho. (2023) Three in One: Three Different Molybdates Trapped in a Thiacalix[4]arene Protected Ag<inf>72</inf> Nanocluster for Structural Transformation and Photothermal Conversion. Angewandte Chemie International Edition
  Academic article
• Hanslin, Sander Øglænd; Jónsson, Hannes; Akola, Jaakko Eemeli. (2023) Is the doped MoS2 basal plane an efficient hydrogen evolution catalyst? Calculations of voltage-dependent activation energy. Physical Chemistry, Chemical Physics - PCCP
  Academic article
• Ugartemendia, Andoni; Mercero, Jose M.; Cózar, Abel de; Melander, Marko M.; Akola, Jaakko Eemeli; Jimenez-Izal, Elisa. (2023) Deposited PtGe Clusters as Active and Durable Catalysts for CO Oxidation**. ChemCatChem
  Academic article
• Frankberg, Erkka J.; Lambai, Aloshious; Zhang, Jiahui; Kalikka, Janne; Khakalo, Sergei; Paladino, Boris. (2023) Exceptional Microscale Plasticity in Amorphous Aluminum Oxide at Room Temperature. Advanced Materials
  Academic article

2022

• Konstantinou, Konstantinos; Mocanu, Felix C.; Akola, Jaakko. (2022) Electron localization in recrystallized models of the Ge2Sb2Te5 phase-change memory material. Physical review B (PRB)
  Academic article
• Alidoust, Mohammad; Rothmund, Erling Velten; Akola, Jaakko. (2022) Machine-learned model Hamiltonian and strength of spin-orbit interaction in strained Mg<inf>2</inf>X (X = Si, Ge, Sn, Pb). Journal of Physics: Condensed Matter
  Academic article
• Akola, Jaakko; Konstantinou, Konstantinos; Jones, R.O.. (2022) Density functional simulations of a conductive bridging random access memory cell: Ag filament formation in amorphous GeS2. PHYSICAL REVIEW MATERIALS
  Academic article
• Konstantinou, Konstantinos; Mocanu, Felix C.; Akola, Jaakko; Elliott, Stephen R.. (2022) Electric-field-induced annihilation of localized gap defect states in amorphous phase-change memory materials. Acta Materialia
  Academic article
• Konstantinou, Konstantinos; Elliott, Stephen R.; Akola, Jaakko. (2022) Inherent electron and hole trapping in amorphous phase-change memory materials: Ge2Sb2Te5. Journal of Materials Chemistry C
  Academic article
• Thronsen, Elisabeth; Holmestad, Randi; Helvoort, Antonius Van; Wenner, Sigurd; Akola, Jaakko. (2022) The effect of natural ageing on clustering and precipitation in heat-treatable aluminium alloys. Norges teknisk-naturvitenskapelige universitet Norges teknisk-naturvitenskapelige universitet
  Doctoral dissertation

2021

• Kalikka, J.; Konstantinou, K.; Akola, J.; Jones, R.O.. (2021) Melt-quenched and as-deposited structures of amorphous selenium: a density functional/ molecular dynamics comparison. Journal of Physics: Condensed Matter
  Academic article
• Kleiven, David; Akola, Jaakko; Peterson, Andrew A.; Vegge, Tejs; Chang, Jin Hyun. (2021) Training sets based on uncertainty estimates in the cluster-expansion method. Journal of Physics: Energy
  Academic article
• Kohara, Shinji; Akola, Jaakko. (2021) Synchrotron X-ray Characterization of Atomic and Nanoscale Structures in Aperiodic Materials from Ambient to Extreme Conditions — Synergic Collaboration with Large-scale Computer Simulations. World Scientific Publishing Co. World Scientific Publishing Co.
  Academic anthology/Conference proceedings
• Evans, Donald M.; Holstad, Theodor Secanell; Mosberg, Aleksander B.; Småbråten, Didrik R.; Vullum, Per Erik; Dadlani, Anup. (2021) Publisher Correction: Conductivity control via minimally invasive anti-Frenkel defects in a functional oxide (Nature Materials, (2020), 19, 11, (1195-1200), 10.1038/s41563-020-0765-x). Nature Materials
  Errata
• Alidoust, Mohammad; Isachsen, Erlend E; Halterman, Klaus; Akola, Jaakko. (2021) Comparison of optical response from DFT random phase approximation and a low-energy effective model: Strained phosphorene. Physical review B (PRB)
  Academic article

2020

• Nygård, Øystein Tormodsen; Friis, Jesper; Akola, Jaakko. (2020) Kinetic Monte Carlo simulations of the early stages of precipitation in Al-Mg-Si alloys using ab initio based activation energies. Norges teknisk-naturvitenskapelige universitet Norges teknisk-naturvitenskapelige universitet
  Masters thesis
• Kleiven, David; Akola, Jaakko. (2020) Precipitate formation in aluminium alloys: Multi-scale modelling approach. Acta Materialia
  Academic article
• Alidoust, Mohammad; Kleiven, David; Akola, Jaakko. (2020) Density functional simulations of pressurized Mg-Zn and Al-Zn alloys. PHYSICAL REVIEW MATERIALS
  Academic article
• Alidoust, Mohammad; Jauho, Anti-pekka; Akola, Jaakko. (2020) Josephson effect in graphene bilayers with adjustable relative displacement. Physical Review Research (PRResearch)
  Academic article
• Alidoust, Mohammad; Halterman, Klaus; Pan, Douxing; Willatzen, Morten; Akola, Jaakko. (2020) Strain-engineered widely tunable perfect absorption angle in black phosphorus from first principles. Physical review B (PRB)
  Academic article
• Koyama, Chihiro; Tahara, Shuta; Kohara, Shinji; Onodera, Yohei; Småbråten, Didrik Rene; Selbach, Sverre Magnus. (2020) Very sharp diffraction peak in nonglass-forming liquid with the formation of distorted tetraclusters. NPG Asia Materials
  Academic article
• Kalikka, Janne; Akola, J.; Jones, R. O.; Schober, H.R.. (2020) Density functional and classical simulations of liquid and glassy selenium. Physical review B (PRB)
  Academic article
• Evans, Donald M.; Holstad, Theodor Secanell; Mosberg, Aleksander B.; Småbråten, Didrik Rene; Vullum, Per Erik; Dadlani, Anup L.. (2020) Publisher Correction: Conductivity control via minimally invasive anti-Frenkel defects in a functional oxide (Nature Materials, (2020), 19, 11, (1195-1200), 10.1038/s41563-020-0765-x). Nature Materials
  Errata
• Onodera, Yohei; Kohara, Shinji; Salmon, Philip S.; Hirata, Akihiko; Nishiyama, Norimasa; Kitani, Suguru. (2020) Structure and properties of densified silica glass: characterizing the order within disorder. NPG Asia Materials
  Academic article
• Evans, Donald; Holstad, Theodor Secanell; Mosberg, Aleksander Buseth; Småbråten, Didrik Rene; Vullum, Per Erik; Dadlani, Anup. (2020) Conductivity control via minimally invasive anti-Frenkel defects in a functional oxide. Nature Materials
  Academic article

2019

• Lolicato, Fabio; Joly, Loic; Martinez-Seara, Hector; Fragneto, Giovanna; Scoppola, Ernesto; Bombelli, Francesca Baldelli. (2019) The Role of Temperature and Lipid Charge on Intake/Uptake of Cationic Gold Nanoparticles into Lipid Bilayers. Small
  Academic article
• Murakami, M.; Kohara, S; Kitamura, N.; Akola, Jaakko; Inoue, H; Hirata, A. (2019) Ultrahigh-pressure form of SiO2 glass with dense pyrite-type crystalline homology. Physical review B (PRB)
  Academic article
• Ayodele, Olumide Bolarinwa; Cai, Rongsheng; Wang, Jianguang; Ziouani, Yasmine; Liang, Zhifu; Spadaro, Maria Chiara. (2019) Synergistic Computational-Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenation. ACS Catalysis
  Academic article
• Ma, Li; Akola, Jaakko. (2019) Varying oxygen coverage on Cu55 and its effect on CO oxidation. Physical Chemistry, Chemical Physics - PCCP
  Academic article
• Kleiven, David; Ødegård, Olve Lyngved; Laasonen, Kari; Akola, Jaakko. (2019) Atomistic simulations of early stage clusters in Al-Mg alloys. Acta Materialia
  Academic article
• Goncalves, Liliana PL; Wang, Jianguang; Vinati, Simone; Barborini, Emanuele; Wei, Xian-Kui; Heggen, Marc. (2019) Combined experimental and theoretical study of acetylene semi-hydrogenation over Pd/Al2O3. International Journal of Hydrogen Energy
  Academic article
• Chang, Jin Hyun; Kleiven, David; Melander, Marko; Akola, Jaakko; Garcia-Lastra, Juan Maria; Vegge, Tejs. (2019) CLEASE: a versatile and user-friendly implementation of cluster expansion method. Journal of Physics: Condensed Matter
  Academic article
• Frankberg, Erkka J.; Kalikka, Janne; Ferré, Francisco García; Joly-Pottuz, Lucile; Salminen, Turkka; Hintikka, Jouko. (2019) Highly ductile amorphous oxide at room temperature and high strain rate. Science
  Academic article

2018

• Chevrier, Daniel M; Raich, Lluis; Rovira, Carme; Das, Anindita; Luo, Zhentao; Yao, Qiaofeng. (2018) Molecular-Scale Ligand Effects in Small Gold-Thiolate Nanoclusters. Journal of the American Chemical Society
  Academic article
• Honkanen, Mari; Wang, Jianguang; Karkkainen, Marja; Huuhtanen, Mika; Jiang, Hua; Kallinen, Kauko. (2018) Regeneration of sulfur-poisoned Pd-based catalyst for natural gas oxidation. Journal of Catalysis
  Academic article

2017

• Akola, Jaakko; Jones, R. O.. (2017) Speeding up crystallization. Science
  Academic article
• Rojas-Cervellera, Victor; Raich, Lluis; Akola, Jaakko; Rovira, Carme. (2017) The molecular mechanism of the ligand exchange reaction of an antibody against a glutathione-coated gold cluster. Nanoscale
  Academic article
• Akola, Jaakko; Ferrando, Riccardo. (2017) Geometric Structure and Chemical Ordering of Large AuCu Clusters - A Computational Study. Journal of Physical Chemistry C
  Academic article
• Palmer, Richard; Akola, Jaakko. (2017) One year of Advances in Physics: X – the wonderful faculty of memory. Advances in Physics: X
  Editorial
• Ropo, M.; Akola, Jaakko; Jones, R. O.. (2017) Crystallization of supercooled liquid antimony: A density functional study. Physical review B (PRB)
  Academic article
• Jones, R. O.; Ahlstedt, O; Akola, Jaakko; Ropo, M. (2017) Density functional study of structure and dynamics in liquid antimony and Sb_n clusters. Journal of Chemical Physics
  Academic article
• Ma, Li; Laasonen, Kari; Akola, Jaakko. (2017) Catalytic Activity of AuCu Clusters on MgO(100): Effect of Alloy Composition for CO Oxidation. Journal of Physical Chemistry C
  Academic article