News
2025 Faraday Horizon Prize
I’m honored to announce that the BoostCrop team, of which we are part, has been awarded the 2025 Faraday Horizon Prize of the Royal Society of Chemistry. Congrats, Josene Toldo and Mariana Casal!
Methods and Software
Nonadiabatic Dynamics: Pushing Boundaries Beyond the Ultrafast Regime
Long timescale dynamics are possible but still challenging.
Organic photodevices
On the Ultrafast Dynamics of DPP Dimers
Hydrogen migration quickly kills DPP dimer’s excited states.
Methods and Software
Recommendations for velocity rescaling after hopping
Benchmark compares different ways to rescale velocities in surface hopping.
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Photochemistry and photophysics Review
Modeling charge and energy transfer in active environments
Surface hopping is the leading approach to help understand excited molecules in active environments.
Research project
SubNano ERC AdG 2019
I’ve been awarded an ERC AdG to develop methods for ns nonadiabatic dynamics.
Organic photodevices
How to activate phosphorescence in a fluorescent molecule
Chemical induction of a CT state can restrain fluorescence, promoting ISC.
Atmospheric photochemistry
Chlorine elimination in HCFC-133a
UV-excited HCFC-133a eliminates Cl– through an ion-pair complex.
Photosensitization and singlet oxygen Quantum chemistry
Spin-Exchange Internal Conversion (SEIC)
Simple proxies can predict diabatic and nonadiabatic couplings.
Organic photodevices
Dynamics of Benzene Excimer Formation
Bezene excimers are formed within 1 ps and die after 0.3 ps.
Atmospheric photochemistry
Photochemistry of CFC-13
Anomalous charge quenching of CF3Cl is caused by internal conversion.
Review
Multireference Approaches for Excited States of Molecules
Paper reviews multireference methods and applications to molecular excited states.
Review
Advances in Nonadiabatic Mixed Quantum-Classical Dynamics
Paper reviews the last ten years of developments in nonadiabatic dynamics.
Methods and Software
Surface Hopping with TD-DFTB
Interface between Newton-X, DFTB+, and TheoDORE enables nonadiabatic dynamics at nanoscale.
Photosensitization and singlet oxygen
Singlet Oxygen: Rates Strongly Depend on Geometry
Simulations show how to maximize reaction rates for singlet oxygen generation.
Photochemistry and photophysics
Three-state Model for the Photo-Fries Rearrangement
Photo-Fries rearrangement plays a central role in organic synthesis. But how does it really work?
Organic photodevices
Photophysics of Sulfur-Bridged Naphthalene Dimers
Sulfur bridge’s oxidation state dramatically changes the photoluminescence of bichromophores. That’s why.
Photosensitization and singlet oxygen
On the Decay of the Triplet State of Thionucleobases
Double-well shaped triplet state in thionucleobases can be used to tune singlet oxygen yields.
Quantum chemistry
What’s the Biggest System We Can Do Dynamics?
Want to do dynamics? This is how much it’ll cost.
Photochemistry and photophysics
Tailoring Schiff Bases Photoswitching
Dynamics reveals how to design chemical substitutions to control proton transfer efficiency.
Atmospheric photochemistry
Photochemistry of Methyl Hypobromite
Excited states of bromites are true challenges for theoretical chemistry. It’s time to face them. (more…)
Review
Photoinduced Processes in Nucleic Acids – Book Chapter
Work reviews what happens to DNA after UV excitations. (more…)
Atmospheric photochemistry
Photochemistry of Hydrochlorofluorocarbons
The photochemistry of an HCFC is explained via ultrafast dynamics simulations. (more…)
Photobiology
Photostablity of Peptide Bonds
Simulations and experiments show that hydrogen bonds play an important role for the stability of peptide bonds against UV radiation. (more…)
