We discuss the full optical response of twisted bilayer graphene at neutrality point close to magic angle within continuum model (CM). Firstly, we identify three different channels consistent with underlying $D_3$ symmetry, yielding total, magnetic, and chiral response. Secondly, numerically calculate in immediate vicinity $\theta_m$ which provides a direct mapping CM onto an effective two-band...

For the first time, two hydrogen-deficient hydrocarbon radicals are generated in situ via laser ablation of graphite and seeding the ablated species in acetylene gas, which acts as a carrier and reactant simultaneously. By recording photoionization efficiency curves (PIE) and simulating the experimental spectrum with computed Franck-Condon (FC) factors, we can reproduce the general pattern of t...

Abstract Cyclobutane thymine dimerization is the most prominent DNA photoinduced damage. While the ultrafast mechanism that proceeds in the singlet manifold is nowadays well established, the triplet-state pathway is not completely understood. Here we report the underlying mechanism of the photosensitized dimerization process in the triplet state. Quantum chemical calculations, combined with wav...

High resolution photoelectron spectroscopy of Au4 (-) is reported using a new photoelectron imaging apparatus. A broad vibrational progression is resolved for the detachment transition from the ground electronic state of the Y-shaped Au4 (-) to that of the Y-shaped Au4 neutral (C2v, (1)A1) in the ν2 vibrational mode with a harmonic frequency of 171(7) cm(-1) and an anharmonicity of ∼0.5 cm(-1)....

The photodetachment spectrum of HHfO- was simulated using restricted-spin coupled-cluster single-double plus perturbative triple {RCCSD(T)} calculations performed on the ground electronic states of HHfO and HHfO-, employing basis sets of up to quintuple-zeta quality. The computed RCCSD(T) electron affinity of 1.67 ± 0.02 eV at the complete basis set limit, including Hf 5s25p6 core correlation a...

The single-vibronic-level (SVL) emission spectra of HAsO and DAsO have been simulated by electronic structure/Franck-Condon factor calculations to confirm the spectral molecular carrier and to investigate the electronic states involved. Various multi-reference (MR) methods, namely, NEVPT2 (n-electron valence state second order perturbation theory), RSPT2-F12 (explicitly correlated Rayleigh-Schr...

Laser induced electronic excitations that spontaneously emit photons and decay directly to the initial ground state (``optical cycling transitions'') are used in quantum information precision measurement for initialization readout. To extend this primarily atomic technique large, organic compounds, we theoretically investigate optical of alkaline earth phenoxides their functionalized derivative...

Excitation energy transfer is crucially involved in a variety of systems. During the process, non-Condon vibronic coupling and surrounding solvent interaction may synergetically play important roles. In this work, we study correlated vibration-solvent influences on exciton spectroscopy. Statistical analysis elaborated for overall vibration-plus-solvent environmental effects. Analytic solutions ...