2 papers
physics.chem-ph2026
Fast and accurate simulation of Raman spectra of gold-organic systems
Auguste Tetenoire, Vijaya Raghavan Kannan, Mikaël Kepenekian +1
Resolving the spectral Raman signature of molecules grafted on a metallic support is often a difficult task, in which quantum chemistry methods allow for precious additional ration…
cond-mat.mtrl-sci2025
Flexible and Efficient Semi-Empirical DFTB Parameters for Electronic Structure Prediction of 3D, 2D Iodide Perovskites and Heterostructures
Junke Jiang, Tammo van der Heide, Simon Thébaud +11
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic…