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The Quest to Uncover the Nature of Benzonitrile Anion
Free accessChemRxiv | 2019|Keywords: Theory - Computational -
Two Cycling Centers in One Molecule: Communication by Through-Bond Interactions and Entanglement of the Unpaired Electrons
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
Towards Ultracold Organic Chemistry: Prospects of Laser Cooling Large Organic Molecules
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
Calculation of Spin–orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang
Free accessChemRxiv | 2019|Keywords: Theory - Computational -
A Simple Molecular Orbital Picture of RIXS Distilled from Many-Body Damped Response Theory
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets
Free accessChemRxiv | 2019|Keywords: Theory - Computational -
Interplay Between Locally Excited and Charge Transfer States Governs the Photoswitching Mechanism in Fluorescent Protein Dreiklang
Free accessChemRxiv | 2020|Keywords: Theory - Computational -
Effective Hamiltonians Derived from Equation-of-Motion Coupled-Cluster Wave-Functions: Theory and Application to the Hubbard and Heisenberg Hamiltonians
Free accessChemRxiv | 2019|Keywords: Theory - Computational -
The Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy
Free accessChemRxiv | 2020|Keywords: Theory - Computational
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