相关论文: Generalised Marcus Theory for Multi-Molecular Delo…
It is shown that a molecule can dissociate by the energy transferred from a remote neighbor. This neighbor can be an excited neutral or ionic atom or molecule. If it is an atom, the transferred energy is, of course, electronic and in the…
Marcus theory famously predicts that electron-transfer rates decrease once the thermodynamic driving force exceeds the reorganization energy. Yet many systems instead exhibit Rehm-Weller kinetics, in which the rate saturates rather than…
Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effects in large-scale molecular simulations. However, these…
Electrochemical reactions represent essential processes in fundamental chemistry that foster a wide range of applications. Although most electrochemical reactions in bulk substances can be well described by the classical Marcus-Gerischer…
We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple…
As an homage to Quantum Energy Teleportation, we generalize the idea to arbitrary physical observables, not limited to energy, and prove a rigorous upper bound on the activated ("teleported") quantity. The essence of this protocol is a…
We study charge transport driven by deformations in molecular rings and chains. Level crossings and the associated Longuet-Higgins phase play a central role in this theory. In molecular rings a vanishing cycle of shears pinching a gap…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…
Radiative decay processes at cold and ultra cold temperatures for Sulfur atoms colliding with protons are investigated. The MOLPRO quantum chemistry suite of codes was used to obtain accurate potential energies and transition dipole…
Diffusion-based molecular communication (MC) systems experience significant reliability losses. To boost the reliability, an MC scheme where multiple receivers (RXs) work cooperatively to decide the signal of a transmitter (TX) by sending…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
Multiplex networks describe a large variety of complex systems including infrastructures, transportation networks and biological systems. Most of these networks feature a significant link overlap. It is therefore of particular importance to…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
As deep learning applications continue to become more diverse, an interesting question arises: Can general problem solving arise from jointly learning several such diverse tasks? To approach this question, deep multi-task learning is…
We examine the impact of the intrinsic molecular reorganization energy on switching in two-state quantum-dot cellular automata (QCA) cells. Switching a bit involves an electron transferring between charge centers within the molecule. This…
A simple algebraic model for charged particle moving in two dimensional space under influence of singular magnetic field is given. The fundamental assumption for the model is that every charged particle coupled to the magnetic field is…
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…
We study exciton quantum transfer along a molecular chain whilst accounting for the effects of permanent dipoles that are induced by charge displacements in the molecular orbitals. These effects are typically neglected as they do not arise…
An alternative method to the density matrix formalism for the derivation of general expressions of the interaction of polarized atoms with polarized photons and electrons is presented. The expression for the cross-section describing the…
The field of molecular excitons and related supramolecular systems has largely focused on aggregates where nearest-neighbour couplings dominate. We propose that radically different states can be produced by moving beyond that paradigm. In…