Oorganiska materialmodellering
Vi studerar oorganiska material som kan användas för att förbättra energieffektiviteten. Vi använder kvantkemiska metoder för att undersöka materialens strukturer och egenskaper på atomnivå.
För mer information, se sidan på engelska eller finska.
För mer information, se sidan på engelska eller finska.
Forskningsgrupp
Senaste publikationer
Exploring Novel Digital Assessment Methods in a Bioengineering Virtual Laboratory Training
Samuel Girmay, Rahul Mangayil, Heli Viskari, Antti J. Karttunen
2026
Computer Applications in Engineering Education
Crystal Structures and Intermolecular Interactions in α- and β-phosgene
Sven Ringelband, Jonathan Pfeiffer, A. Dominic Fortes, Christopher M. Howard, Stewart F. Parker, Antti J. Karttunen, Frank Tambornino
2026
Angewandte Chemie - International Edition
Simulated Infrared and Raman Spectra of Phosphorus Allotropes
Laura Bonometti, Giuseppe Sansone, Antti J Karttunen, Lorenzo Maschio
2025
Journal of Raman Spectroscopy
Toward a thermodynamic stability order of the phosphorus allotropes
Laura Bonometti, Giuseppe Sansone, Marcos Rivera-Almaso, Denis Usvyat, Antti Karttunen, Lorenzo Maschio
2025
RSC Advances
Heat transport properties of PbTe1−xSex alloys using equivariant graph neural network interatomic potential
Kevin Conley, Colton Gerber, Andrew Novick, Terra Berriodi, Eric S. Toberer, Antti J. Karttunen
2025
Materials Horizons
Pyroelectric Properties of A-Site Ordered [K0.5Na0.5]NbO3 Perovskite Studied with Hybrid Density Functional Method
Kim Eklund, Antti J. Karttunen
2025
Journal of Physical Chemistry C
Pyroelectric properties of Pb[Zr0.5Ti0.5]O3 studied with a hybrid density functional method
Kim Eklund, Antti J. Karttunen
2025
Physical Chemistry Chemical Physics
Tetrahedral Cu(I) Complexes for Thermally Activated Delayed Fluorescence: A Density Functional Benchmark Study with QM/MM Models
Toni Eskelinen, Antti J. Karttunen
2025
Inorganic Chemistry
Metal-free pyridinium salts with strong room-temperature phosphorescence and microsecond radiative lifetime
Eetu Hakkarainen, Hao-Cheng Lin, Anton A. Nechaev, Vsevolod A. Peshkov, Toni Eskelinen, Kai-Hsin Chang, Tzu-Hao Liao, Po-Yu Chen, Igor O. Koshevoy, Hao-Wu Lin, Pi-Tai Chou, Andrey Belyaev
2025
Chemical Science
Icosahedral Clusters [In@Tr12]10– :Synthesis, Characterization, and Electronic Structure Investigations of Na4A6Tr13 (A = Rb, Cs; Tr = In, Tl)
Melissa Janesch, Antti J. Karttunen, Stefanie Gärtner
2025
European Journal of Inorganic Chemistry