The control of the electronic states of a hydrogen molecular ion by photoexcitation is considerably difficult because it requires multiple sub-10 fs light pulses in the extreme ultraviolet (XUV) wavelength region with a sufficiently high intensity. Here, we demonstrate the control of the dissociation pathway originating from the 2pσu electronic state against that originating from the 2pπu elect...

electron components have been steadily decreasing in size, while molecular materials have in recent years been found to exhibit many of the properties used in electronics. such developments are giving rise to a new field in which molecular materials are used for electronic applications. molecular electronics offers .

Within the fewest switches surface hopping (FSSH) formulation, a swarm of independent trajectories is propagated and the equations of motion for the quantum coefficients are evolved coherently along each independent nuclear trajectory. That is, the phase factors, or quantum amplitudes, are retained. At a region of strong coupling, a trajectory can branch into multiple wavepackets. Directly foll...

In catalases, the high redox intermediate known as compound I (Cpd I) is reduced back to the resting state by means of hydrogen peroxide in a 2-electron reaction [Cpd I (Por(*+)-Fe(IV)O) + H(2)O(2) --> Enz (Por-Fe(III)) + H(2)O + O(2)]. It has been proposed that this reaction takes place via proton transfer toward the distal His and hydride transfer toward the oxoferryl oxygen (H(+)/H(-) scheme...

Theoretical analysis leads us to the intriguing conclusion that nearly complete electronic population inversion of molecules can be achieved with intense positively chirped broadband laser pulses, as a combined result of vibrational coherence and adiabatic inversion. Strong field quantum calculations demonstrate inversion probabilities of up to 99%. The results are robust with respect to change...

The three dimensional reference interaction site model integral equation theory (3D­RISM) combined with the ab initio molecular orbital method (3D­RISM­ SCF) is applied to a solvated macro molecular system. The solvation structure around a solute molecule is obtained from the 3D­RISM integral equation under the electrostatic potential of the solute molecule, calculated by the ab initio molecula...