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A simpler method for precise molecular orbital visualization

A new method for visualizing molecular orbitals has been developed, enabling scientists to analyze molecular dynamics and deformations in molecular films more easily. The technique, called PhaseLift-based photoemission orbital tomography (POT), allows for precise visualization of electronic states with a single set of measurements.

SourceChiba University·JournalThe Journal of Physical Chemistry A·TypeExperimental study·DateMay 22, 2024

Optical cavities could provide new technological possibilities

Researchers at Norwegian University of Science and Technology have discovered a method for describing molecules in optical cavities, which could lead to breakthroughs in chemistry and pharmaceutical industries. The study uses molecular orbital theory to predict how molecules will react inside optical cavities.

SourceNorwegian University of Science and Technology·JournalNature Communications·TypeComputational simulation/modeling·DateMay 25, 2022

Theoreticians finally prove that 'curly arrows' tell the truth about chemical reactions

Researchers bridge the gap between organic and theoretical chemistry by proving the validity of 'curly arrows' in depicting chemical reactions. The study provides a new method to model electronic structure during chemical reactions, connecting traditional depictions with state-of-the-art quantum chemical calculations.

SourceARC Centre of Excellence in Exciton Science·JournalNature Communications·DateApr 12, 2018