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hybrid density functionals
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Estimation of electron absorption spectra and lifetime of the two lowest singlet excited states of pyrimidine nucleobases and their derivatives
2022 |
Faculty of Mathematics and Physics
publication
Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping
2019 |
Faculty of Mathematics and Physics
publication
Calculations of Structures and Energetics of Organic Ions Relevant to Gas Phase Ion Chemistry
2022 |
Faculty of Mathematics and Physics
publication
Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations
2023 |
Faculty of Mathematics and Physics