Samankaltainen aineisto
Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.
-
Selective Acrolein Hydrogenation over Ligand-Protected Gold Clusters : A Venus Flytrap Mechanism
Mammen, Nisha; Malola, Sami; Honkala, Karoliina; Häkkinen, Hannu (American Chemical Society (ACS), 2022)The catalytic partial hydrogenation of α,β-unsaturated aldehydes is an ideal reaction to understand the selectivity between two different functional groups Here the two functional groups are C═C and C═O, and the hydrogenation ... -
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters
Makkonen, Esko; Rossi, Tuomas P.; Larsen, Ask Hjorth; Lopez-Acevedo, Olga; Rinke, Patrick; Kuisma, Mikael; Chen, Xi (AIP Publishing, 2021)Electronic circular dichroism (ECD) is a powerful spectroscopy method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional ... -
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 ... -
What Contributes to the Measured Chiral Optical Response of the Glutathione-Protected Au25 Nanocluster?
Monti, Marta; Matus, María Francisca; Malola, Sami; Fortunelli, Alessandro; Aschi, Massimiliano; Stener, Mauro; Häkkinen, Hannu (American Chemical Society (ACS), 2023)The water-soluble glutathione-protected [Au25(GSH)18]−1 nanocluster was investigated by integrating several methodologies such as molecular dynamics simulations, essential dynamics analysis, and state-of-the-art time-dependent ... -
Charge Transfer Plasmons in Dimeric Electron Clusters
Selenius, Elli; Malola, Sami; Kuisma, Mikael; Häkkinen, Hannu (American Chemical Society, 2020)The tunability of the optical response of dimers of metal clusters and nanoparticles makes them ideal for many applications from sensing and imaging to inducing chemical reactions. We have studied charge transfer plasmons ...
Ellei toisin mainittu, julkisesti saatavilla olevia JYX-metatietoja (poislukien tiivistelmät) saa vapaasti uudelleenkäyttää CC0-lisenssillä.