Publications

2024

2023

2022

  • Tohidi Vahdat M, Agrawal KV, Pizzi G
    Machine-learning accelerated identification of exfoliable two-dimensional materials
    Machine Learning: Science and Technology. 2022; 3(4): 045014 (9 pp.). https://doi.org/10.1088/2632-2153/ac9bca
    DORA PSI
  • Colonna N, De Gennaro R, Linscott E, Marzari N
    Koopmans spectral functionals in periodic boundary conditions
    Journal of Chemical Theory and Computation. 2022; 18(9): 5435-5448. https://doi.org/10.1021/acs.jctc.2c00161
    DORA PSI
  • De Gennaro R, Colonna N, Linscott E, Marzari N
    Bloch's theorem in orbital-density-dependent functionals: band structures from Koopmans spectral functionals
    Physical Review B. 2022; 106(3): 035106 (14 pp.). https://doi.org/10.1103/PhysRevB.106.035106
    DORA PSI
  • Timrov I, Marzari N, Cococcioni M
    HP – a code for the calculation of Hubbard parameters using density-functional perturbation theory
    Computer Physics Communications. 2022; 279: 108455 (17 pp.). https://doi.org/10.1016/j.cpc.2022.108455
    DORA PSI
  • Nichenko S, Kalilainen J, Lind T
    MSR simulation with cGEMS: fission product release and aerosol formation
    Journal of Nuclear Engineering. 2022; 3(1): 105-116. https://doi.org/10.3390/jne3010006
    DORA PSI
  • Hartl A, Jurányi F, Krack M, Lunkenheimer P, Schulz A, Sheptyakov D, et al.
    Dynamically disordered hydrogen bonds in the hureaulite-type phosphatic oxyhydroxide Mn5[(PO4)2(PO3(OH))2](HOH)4
    Journal of Chemical Physics. 2022; 156(9): 094502 (18 pp.). https://doi.org/10.1063/5.0083856
    DORA PSI
  • Bocharov D, Chesnokov A, Chikvaidze G, Gabrusenoks J, Ignatans R, Kalendarev R, et al.
    A comprehensive study of structure and properties of nanocrystalline zinc peroxide
    Journal of Physics and Chemistry of Solids. 2022; 160: 110318 (10 pp.). https://doi.org/10.1016/j.jpcs.2021.110318
    DORA PSI

2021

  • Bocharov D, Pudza I, Klementiev K, Krack M, Kuzmin A
    Study of high-temperature behaviour of ZnO by ab initio molecular dynamics simulations and X-ray absorption spectroscopy
    Materials. 2021; 14(18): 5206 (9 pp.). https://doi.org/10.3390/ma14185206
    DORA PSI