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Photophysics and Photochemistry from First Principles

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Photophysics and Photochemistry from First Principles

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A Classical and Quantum Trajectory Description of Nonadiabatic Dynamics within Time-Dependent Density Functional Theory

Hydrophobicity with atomic resolution: Steady-state and ultrafast X-ray absorption and molecular dynamics studies

Aqueous Oxidation of Sulfonamide Antibiotics: Aromatic Nucleophilic Substitution of an Aniline Radical Cation

Photoinduced ultrafast dynamics of the triphenylamine-based organic sensitizer D35 on TiO2, ZrO2 and in acetonitrile

A Caveat on SCC-DFTB and Non-covalent Interactions Involving Sulfur Atoms

Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls

First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach

X-ray Absorption Spectroscopy of Ground and Excited Rhenium–Carbonyl–Diimine Complexes: Evidence for a Two-Center Electron Transfer

Position-Dependent Extension of π-Conjugation in D-π-A Dye Sensitizers and the Impact on the Charge-Transfer Properties

On the Nature of Interactions of Radicals with Polar Molecules