Browsing Institutt for kjemi by Subject "VDP::Theoretical chemistry, quantum chemistry: 444"
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Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory
(Journal article, 2021)Time-resolved near-edge X-ray absorption fine structure (TR-NEXAFS) spectroscopy is a powerful technique for studying photochemical reaction dynamics with femtosecond time resolution. In order to avoid ambiguity in TR-NEXAFS ... -
Unimolecular Decomposition Reactions of Picric Acid and its Methylated Derivatives — A DFT Study
(Peer reviewed; Journal article, 2022)To handle energetic materials safely, it is important to have knowledge about their sensitivity. Density functional theory (DFT) has proven a valuable tool in the study of energetic materials, and in the current work, DFT ...