Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.

• Influence of a Cu–zirconia interface structure on CO2 adsorption and activation 

  Gell, Lars; Lempelto, Aku; Kiljunen, Toni; Honkala, Karoliina (American Institute of Physics, 2021)

  CO2 adsorption and activation on a catalyst are key elementary steps for CO2 conversion to various valuable products. In the present computational study, we screened different Cu–ZrO2 interface structures and analyzed the ...

• A method for structure prediction of metal-ligand interfaces of hybrid nanoparticles 

  Malola, Sami; Nieminen, Paavo; Pihlajamäki, Antti; Hämäläinen, Joonas; Kärkkäinen, Tommi; Häkkinen, Hannu (Nature Publishing Group, 2019)

  Hybrid metal nanoparticles, consisting of a nano-crystalline metal core and a protecting shell of organic ligand molecules, have applications in diverse areas such as biolabeling, catalysis, nanomedicine, and solar energy. ...

• Elucidating the ligand shell structure and dynamics of Au683MBA32 gold nanocluster using molecular dynamics simulations 

  Lautala, Saara (2017)

  Synthesising novel gold nanoparticles and -clusters can be often easier than characterising them, and after experimental analysis many options for the possible molecular formula of the cluster may remain as equally valid ...

• GPAW : An open Python package for electronic structure calculations 

  Mortensen, Jens Jørgen; Larsen, Ask Hjorth; Kuisma, Mikael; Ivanov, Aleksei V.; Taghizadeh, Alireza; Peterson, Andrew; Haldar, Anubhab; Dohn, Asmus Ougaard; Schäfer, Christian; Jónsson, Elvar Örn; Hermes, Eric D.; Nilsson, Fredrik Andreas; Kastlunger, Georg; Levi, Gianluca; Jónsson, Hannes; Häkkinen, Hannu; Fojt, Jakub; Kangsabanik, Jiban; Sødequist, Joachim; Lehtomäki, Jouko; Heske, Julian; Enkovaara, Jussi; Winther, Kirsten Trøstrup; Dulak, Marcin; Melander, Marko M.; Ovesen, Martin; Louhivuori, Martti; Walter, Michael; Gjerding, Morten; Lopez-Acevedo, Olga; Erhart, Paul; Warmbier, Robert; Würdemann, Rolf; Kaappa, Sami; Latini, Simone; Boland, Tara Maria; Bligaard, Thomas; Skovhus, Thorbjørn; Susi, Toma; Maxson, Tristan; Rossi, Tuomas; Chen, Xi; Schmerwitz, Yorick Leonard A.; Schiøtz, Jakob; Olsen, Thomas; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer (American Institute of Physics, 2024)

  We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using ...

• Enhancing silicon solar cell efficiency with metal nanoparticles 

  Pennanen, Antti (2009)