We discuss the basic process of photoinduced isomerization as a building block for the design of complex, multifunctional molecular devices. The excited-state dynamics associated with isomerization is detailed through application of the ab initio multiple spawning (AIMS) method, which solves the electronic and nuclear Schrödinger equations simultaneously. This first-principles molecular dynamic...

Exposing a molecule to intense light pulses may bring this nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding fundamental physics behind electron-nuclear interactions dynamics, accurate numerical simulations light-induced processes taking place polyatomic molecules remain formidable challenge...

Thermal rearrangement of propargyl naphthyl ethers produced naphthopyrans. In the presence of sodium methoxide, propargyl naphthyl ethers were converted easily to naphthofurans and naphthodifurans in good yields

We present a detailed study of the bulk electronic structure high quality VSe$_{2}$ single crystals using optical spectroscopy. Upon entering charge density wave phase below critical temperature 112 K, conductivity VSe$_2$ undergoes significant rearrangement. A Drude response above is suppressed while new interband transition appears around 0.07\,eV. From our analysis, we estimate that part spe...

Rearrangement of propargyl amine salt, in the presence of a base was studied and it was concluded that this occurs through an allenic intermediate.

Tracing ultrafast processes induced by interaction of light with matter is often very challenging. In molecular systems, the initially created electronic coherence becomes damped slow nuclear rearrangement on a femtosecond timescale which makes real-time observations electron dynamics in molecules particularly difficult. this work, we report an extension theory underlying attosecond transient a...

Ammonia binds directly to the oxygen-evolving complex of photosystem II (PSII) upon formation of the S2 intermediate, as evidenced by electron paramagnetic resonance spectroscopy. We explore the binding mode by using quantum mechanics/molecular mechanics methods and simulations of extended X-ray absorption fine structure spectra. We find that NH3 binds as an additional terminal ligand to the da...

Frozen samples of aqueous solutions of oxidized Pt 6-methyl-uracil "blue" were studied bv ESR spectroscopy at temperatures T ranging between —196 °C and —10 °C. When T was raised a distinct change in the line pattern was observed at about —35 °C. The resulting type of spectrum is very similar to the ESR spectrum of MAGNUS' Green Salt. The observed effect is suggested to be due to a change of th...

High-energy density extreme ultraviolet radiation delivered by the FERMI seeded free-electron laser has been used to create an exotic nonequilibrium state of matter in a titanium sample characterized by a highly excited electron subsystem at temperatures in excess of 10 eV and a cold solid-density ion lattice. The obtained transient state has been investigated through ultrafast absorption spect...

A central premise of nearly all theories of dissociative electron attachment is that this process is resonance driven. Neglect of nonresonant scattering, although appropriate for electron-molecule systems with narrow (long-lived) resonances, is problematic for the e-H2 system, which has one of the broadest known resonances. Using the nonadiabatic phase-matrix method we have found that at energi...