The present paper illustrates key features of charge transfer between calcium atoms and prototype conjugated hydrocarbons (ethylene, benzene, and coronene) as elucidated by electronic structure calculations. One- and two-electron charge transfer is controlled by two sequential conical intersections. The two lowest electronic states that undergo a conical intersection have closed-shell and open-...

Gold nanoparticles have been widely used as nanocarriers in gene delivery. However, the binding mechanism between gold nanoparticles and DNA bases remains a puzzle. We performed density functional theory calculations with and without dispersion correction on Au(N)( (N = 13, 55, or 147) nanoparticles in high-symmetry cuboctahedral structures to understand the mechanism of their binding with guan...

The reaction of pyridyl functionalized porphyrins with Re(CO)(5)Cl in THF results in the formation of porphyrin dimers which, despite incorporation of rhenium into the assemblies, remain fluorescent. The rigid compounds provide an efficient geometry and/or orbital pathway for singlet energy transfer, rendering these compounds suitable, in principle, for the study of both through-bond and throug...

Based on first-principles calculations, we reveal that in the photocatalytic oxygen evolution reaction (OER) at the TiO2/water interface, the formation of an O-O bond always involves the anti-bonding σ2p* state elevated from the valence band into the conduction band of TiO2 regardless of a detailed reaction pathway. The role of photoholes is to deplete this anti-bonding state once it emerges in...

We study the phase diagram of an effective three-orbital model of the cuprates using variational Monte Carlo calculations on asymptotically large lattices and exact diagonalization on a 24-site cluster. States with ordered orbital current loops (LC), itinerant antiferromagnetism, d-wave superconductivity, and the Fermi liquid are investigated using appropriate Slater determinants refined by Jas...

Motivated by recent work in density matrix embedding theory, we define exact link orbitals that capture all quantum mechanical (QM) effects across arbitrary quantum mechanics/molecular mechanics (QM/MM) boundaries. Exact link orbitals are rigorously defined from the full QM solution, and their number is equal to the number of orbitals in the primary QM region. Truncating the exact set yields a ...

We present an in-depth analysis of the resonant intermixing between optical orbital and spin angular momentum of Laguerre-Gaussian (LG) beams, mediated by chiral clusters made of silicon nanospheres. In particular, we establish a relationship between the spin and orbital quantum numbers characterizing the LG beam and the order q of the rotation symmetry group 𝒞q of the cluster of nanospheres fo...

From the observations reported to VSNET, we detected short fading episodes in two dwarf novae, RX And (orbital period 5.0 hr) and SU UMa (orbital period 1.8 hr). The episodes in RX And can be naturally explained as the response to a short-term reduction of the mass-transfer rate. A qualitative comparison with VY Scl-type fadings is also discussed. In SU UMa, the same explanation is expected to ...

Orbit perturbations are fundamental when analyzing the long-term evolution and stability of natural or artificial satellites. We propose the computation of transfer maps for repetitive dynamical systems as a novel approach to study the long-term evolution of satellite and space debris motion. We provide two examples of this technique, the evolution of high area-to-mass ratio spacecraft under so...

A binary in which a slightly evolved star starts mass transfer to a neutron star can evolve towards ultra-short orbital periods under the influence of magnetic braking. This is called magnetic capture. In a previous paper we showed that ultra-short periods are only reached for an extremely small range of initial binary parameters, in particular orbital period and donor mass. Our conclusion was ...