Tailorable Degradation of pH-Responsive All-Polyether Micelles: Unveiling the Role of Monomer Structure and Hydrophilic-Hydrophobic Balance

Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method

Formulation and Implementation of the Spin-Restricted Ensemble-Referenced Kohn-Sham Method in the Context of the Density Functional Tight Binding Approach

Design and photoisomerization dynamics of a new family of synthetic 2-stroke light driven molecular rotary motors

Metal-organic framework based on hinged cube tessellation as transformable mechanical metamaterial

Theoretical modelling of the dynamics of primary photoprocess of cyclopropanone

Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application to trans-Penta-2,4-dieniminium Cation

Fulgides as Light-Driven Molecular Rotary Motors: Computational Design of a Prototype Compound

Surface Hopping Dynamics beyond Nonadiabatic Couplings for Quantum Coherence

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence