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.
Methods and Software
Simulations of molecular photodynamics in long timescales
Step-by-step, everything we need for nanosecond simulations.
Photochemistry and photophysics
Photodissociation of cyclohexadiene with CASPT2 dynamics
Paper sets a new gold-standard for surface hopping.
Organic photodevices
Dynamics of Benzene Excimer Formation
Bezene excimers are formed within 1 ps and die after 0.3 ps.
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.
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.
Methods and Software
Photoelectron Spectrum Simulations
Methods based on nuclear ensembles allow to simulate steady and time-resolved photoelectron spectra with absolute intensities.
Excited state proton transfer
Excited-state proton transfer in solvated 7-azaindole
Excited state proton transfer in 7-azaindole in water takes place through the first solvation shell. (more…)
