The photochemistry of an HCFC is explained via ultrafast dynamics simulations. (more…)
Synthesis and characterization of organic materials with high electron mobility. (more…)
Paper explains the absorption spectrum of guanidine and guanidinium. (more…)
Simulations and experiments show that hydrogen bonds play an important role for the stability of peptide bonds against UV radiation. (more…)
Diverse mechanisms of formation and repair of CPDs with different charge, excitation, and multiplicity states are mapped using high-level ab initio methods. (more…)
A new internal conversion mechanism induced by electron transfer from solvent to chromophore has been revealed by dynamics simulations. (more…)
Excited state proton transfer in 7-azaindole in water takes place through the first solvation shell. (more…)
An interface between GAMESS and Newton-X is available for surface hopping simulations. (more…)
Squaraine-fullerene complexes show a non-Marcus regime. (more…)
Benchmark of excited-state nonadiabatic dynamics simulations for adenine shows the limits of quantum chemical methods. (more…)
Computational chemistry explains a photochemical reaction at the origin of life. (more…)