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Transition metal dichalcogenides (TMDs), whether in bulk or in monolayer form, exhibit a rich variety of charge-density-wave (CDW) phases and stronger periodic lattice distortions. While the actual role of nesting has been under debate, it is well understo ...
We demonstrate for the first time azimuthal Talbot effect based on orbital angular momentum beams. The intensity petal is self-imaged in the azimuthal angle. We also draw the analogy between azimuthal and temporal Talbot effect. ...
Short wavelength free-electron lasers (FELs), providing pulses of ultrahigh photon intensity, have revolutionized spectroscopy on ionic targets. Their exceptional photon flux enables multiple photon absorptions within a single femtosecond pulse, which in t ...
The efficiency and stability of RuO2 in electrocatalysis has made this material a subject of intense fundamental and industrial interest. The surface functionality is rooted in its electronic and magnetic properties, determined by a complex interplay of la ...
Cooperativity is key in defining the shape (i.e., gradual, abrupt, or hysteretic) of thermally driven spin transitions in magnetic switches. Despite its importance, there is very little information on its atomistic origin, which hinders the rational design ...
To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab initio thawed Gaussian approximation by considering the Herzberg–Teller contribution due to the dependence of the electronic transition dipole moment on nuclear coord ...
Quantum mechanics did not only deeply transform our world view down to a philosophical level, it is also expected to be key ingredient of future so-called quantum technologies. Indeed, quantum properties of matter such as isolated single particles or entan ...
We study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous ...
This thesis presents a quantum-state-resolved molecular beam study of the non-reactive scattering of methane (CH4) from a Ni(111) surface. It is one of the first experimental investigations in which the internal quantum state distribution of a polyatomic m ...
The pivotal theory of molecular biology states that the structure of biomolecules is directly related to their function in living systems. In this way, the structural investigation of biological molecules allows understanding and intervening in the fundame ...
