An elementary molecular process can be characterized by the flow of particles (ie, electrons
and nuclei) that compose the system. The flow, in turn, is quantitatively described by the flux …

Recently, adiabatic attosecond charge migration (AACM) has been monitored and simulated
for the first time, with application to the oriented iodoacetylene cation where AACM starts …

We study the dynamical electron mechanism of “double proton transfer” in formic acid dimer,
which is a prototype of many double proton transfers in chemical and biological systems …

Born-Oppenheimer variable separation is the mainstay of studies of chemical reactivity and
dynamics. A long-standing problem of this ansatz is the absence of electronic currents in a …

We reexmine the mechanism and interpretation of photochemical reaction of phenol
molecule with small ammonia clusters, which is schematically written as Ph* OH···(NH3) n→ …

Intuition suggests that a molecular system in the electronic ground state Φ0 should exhibit
an electronic flux density (EFD) in response to the motion of its nuclei. If that state is …

We present quantum dynamics simulations of the concerted nuclear and electronic densities
and flux densities of the vibrating H2+ ion with quantum numbers 2Σg+, JM= 00 …

This article presents the results of the first quantum simulations of the electronic flux density
(je) by the “coupled-channels”(CC) theory, the fundamentals of which are presented in the …

The quantum theory of concerted electronic and nuclear fluxes (CENFs) during coherent
periodic tunnelling from reactants (R) to products (P) and back to R in molecules with …

We design a circularly polarized laser pulse in the infrared frequency and femtosecond time
domains, for excitation of the OsH4 molecule in its first excited pseudorotational state of the …