pi-conjugated polymers have become an important class of materials for electronic devices. Design of these devices requires understanding such processes as photochemical reactions, spatial dynamics of photoexcitations, and energy and charge transport, which in turn involve complex coupled electron-vibrational dynamics. Here we study nonlinear photoexcitation dynamics in the polyene oligomers by...

The photochemistry of pyruvic acid has received a large attention due to its relevance atmospheric chemistry. Pyruvic is produced in the troposphere from both biogenic and anthropogenic sources prototypical model for family -dicarbonyls. What makes particularly interesting gas-phase perceptive expected decarboxylation upon sunlight absorption. exact photodynamics leading this release CO2 remain...

Hydrogenase enzymes are important because they can reversibly catalyze the production of molecular hydrogen. Proton transport mechanisms have been previously studied in residue pathways that lead to the active site of the enzyme via residues Cys299 and Ser319. The importance of this pathway and these residues has been previously exhibited through site-specific mutations, which were shown to int...

The ultraviolet negative ion photoelectron spectrum of Pd; is presented for electron binding energies up to 3.35 eV. The anion is prepared by sputtering in a flowing afterglow ion source. Multiple low-lying electronic states of Pd, , all unidentified previously, are observed with resolved vibrational structure. The spectrum shows two strong electronic bands, each with similar vibrational progre...

A treatment of oneor two-photon fluorescence excitation spectra is described using the vibration-rotation coupling of zeroth order states in the excited electronic state and nonadiabatic coupling to the ground state. Using perturbation theory, experimental harmonic frequencies, an anharmonic force field, and various theoretical Coriolis coupling constants, a quasistationary molecular eigenstate...

To realize a single or several molecule device, the following are necessary: (1) an electrical wiring method that is not destructive to the molecular aggregates and does not affect the electronic state of the molecules, (2) noncontact and controllable molecular manipulation technology, (3) oriented growth techniques especially to prepare a nanodevice employing an anisotropic molecular system. I...

The attosecond time-scale electron-recollision process that underlies high harmonic generation has uncovered extremely rapid electronic dynamics in atoms and diatomics. We showed that high harmonic generation can reveal coupled electronic and nuclear dynamics in polyatomic molecules. By exciting large amplitude vibrations in dinitrogen tetraoxide, we showed that tunnel ionization accesses the g...

Nonadiabatic dynamics generally defines the entire evolution of electronic excitations in optically active molecular materials. It is commonly associated with a number of fundamental and complex processes such as intraband relaxation, energy transfer, and light harvesting influenced by the spatial evolution of excitations and transformation of photoexcitation energy into electrical energy via c...

In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...