most citedRoadmap for electronic structure, anharmonicity, and electron-phonon calculations in locally disordered inorganic and hybrid halide perovskites

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physics.chem-ph2026★ 3 cited

\emph{Ab initio} derivation of the crystal field parameters for lanthanide ions: The f case

Dumitru-Claudiu Sergentu, Gwenhaël Duplaix-Rata, Ionel Humelnicu +2

The crystal field theory as explained by Abragam and Bleaney in their landmark 1970 book on transition-ion electron paramagnetic resonance remains a cornerstone in the development…

physics.chem-ph2026★ 1 cited

Parity violation effects in helical osmocene: theoretical analysis and experimental prospects

Eduardus, Agathe Bonifacio, Mathieu Manceau +11

We present a computational investigation of the parity-violating (PV) contributions to the vibrational transitions and nuclear magnetic resonance shieldings of helical osmocene. A…

physics.chem-ph2026★ 1 cited

High-Resolution Infrared Spectroscopy and ASAP Analysis of Cyclopentadiene: The Vibrational Modes below 860 cm and the Mode at 961 cm

Luis Bonah, Marie-Aline Martin-Drumel, Olivier Pirali +9

The spectroscopic fingerprints of vibrationally excited states of astronomical molecules are interesting for multiple reasons. They are excellent temperature probes of the correspo…