Methods and Software
QDCT: A New Strategy for Nonadiabatic Molecular Dynamics
QDCT seamlessly enhances surface hopping accuracy without adding computational cost.
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Photochemistry and photophysics
Internal Conversion Pathways of Resveratrol
Discovering the photophysics of resveratrol opens up its use in pharmaceutical innovations.
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Photochemistry and photophysics
Cyclobutanone Prediction Challenge
How well can nonadiabatic dynamics forecast an experiment?
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Photochemistry and photophysics
Non-Kasha fluorescence of pyrene
Simulation confirms pyrene spectral shoulder is from non-Kasha emission.
Review
Excited-state dynamics with machine learning
Book chapter discusses practical aspects of how to use ML for exited-state dynamics.
Quantum chemistry
Ultrafast internal conversion without energy crossing
Theory shows conditions for having sub-ps lifetime without conical intersections.
Methods and Software
Surface hopping with polarizable force fields
Newton-X, G16, and Tinker together for TDDFT/LR-AMOEBA dynamics.
Photochemistry and photophysics
H-bond’s role in adenosine’s photophysics
H-bond promotes ring-puckering in adenosine.
Photochemistry and photophysics
Ultrafast internal conversion at large energy gaps
Dynamics simulations show 100-fs internal conversion at 0.5-eV gaps.
Photochemistry and photophysics
Heating and cooling a chromophore after photoexcitation
How long does it take to transfer energy from a hot molecule to a solvent? We have the answer.
Methods and Software
Simulations of molecular photodynamics in long timescales
Step-by-step, everything we need for nanosecond simulations.
Methods and Software Quantum chemistry
On-the-fly Dynamics of Transient Anions
A new method allows simulating transient anions dynamics with mixed quantum-classical techniques.
Organic photodevices
Biazobenzene ring shows strong stereoselectivity upon photoexcitation
Cyclobiazobenzene twists clockwise in three out of four UV excitations.
Photochemistry and photophysics
Photodissociation of cyclohexadiene with CASPT2 dynamics
Paper sets a new gold-standard for surface hopping.
Research project
SubNano ERC AdG 2019
I’ve been awarded an ERC AdG to develop methods for ns nonadiabatic dynamics.
Organic photodevices
Dynamics of Benzene Excimer Formation
Bezene excimers are formed within 1 ps and die after 0.3 ps.
Photochemistry and photophysics
Nonadiabatic Dynamics of Urocanic Acid
Dynamics shows that quantum-yield dependence on excitation energy doesn’t occur in the gas phase.
Photochemistry and photophysics
Dynamics of UV-Excited Thymine-Water Cluster
UV radiation triggers water evaporation within 30 fs.
Review
Advances in Nonadiabatic Mixed Quantum-Classical Dynamics
Paper reviews the last ten years of developments in nonadiabatic dynamics.
Methods and Software
Nuclear Ensemble with Importance Sampling
Mapping between probability distributions can save a lot of time in dynamics and spectrum simulations.
Quantum chemistry
How Many Trajectories Should I Run?
Want to do dynamics? This is how many trajectories you will need. (more…)
Methods and Software
Surface Hopping with TD-DFTB
Interface between Newton-X, DFTB+, and TheoDORE enables nonadiabatic dynamics at nanoscale.
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.
Organic photodevices
Organic Photovoltaics: Make Light, Not Heat
A new approach based on dynamics simulations is proposed to boost the efficiency of organic photovoltaics.
Atmospheric photochemistry
Nonadiabatic Dynamics of HCFC-132b
HCFC-132b is an important industrial compound with strong environmental impact. Nonadiabatic dynamics explains how UV induces its photo-decomposition in the sub-picosecond scale.
Methods and Software
Sampling Initial Conditions for Dynamics and Spectrum
Wigner distribution or ground-state trajectories, what is the best way to sample initial conditions for excited-state dynamics? (more…)
Organic photodevices
Exciton Relaxation in Oligothiophenes
Ultrafast dynamics simulations show how excitons localize in an organic polymer.