Related papers: Towards First-principles Electrochemistry
A method and code for calculations of diatomic molecules in the external variable electromagnetic field have been developed. Code applied for calculation of systematics in the electron's electric dipole moment search experiment on ThO…
Electron-phonon coupling in atoms and molecules adsorbed at metal surfaces gives rise to finite vibrational linewidths in infrared or electron energy loss spectra. When it is the dominant contribution to the vibrational lifetime, it…
For large baryochemical potential, strongly interacting matter might undergo a first order phase transition at temperatures T ~ 100-200 MeV. Within standard cosmology, however, the chemical potential is assumed to be very small leading to a…
Precision measurements with ultracold molecules require development of robust and sensitive techniques to produce and interrogate the molecules. With this goal, we theoretically analyze factors that affect frequency measurements between…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
A method is presented for calculating electron-hole pair excitation due to an incident atom or molecule interacting with a metal surface. Energy loss is described using an \textit{ab initio} approach that obtains a position-dependent…
The capability to excite, probe, and manipulate vibrational modes is essential for understanding and controlling chemical reactions at the molecular level. Recent advancements in tip-enhanced Raman spectroscopies have enabled the probing of…
In this series of lectures it is illustrated how one can study the strong dynamics of nuclei by means of the electroweak probe. In particular, the most important steps to derive the cross sections in first order perturbation theory are…
Astrophysical molecular spectroscopy is an important means of searching for new physics through probing the variation of the proton-to-electron mass ratio, $\mu$. New molecular probes could provide tighter constraints on the variation of…
Electron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a unified and accurate treatment of the…
Nonadiabatic effects that arise from the concerted motion of electrons and atoms at comparable energy and time scales are omnipresent in thermal and light-driven chemistry at metal surfaces. Excited (hot) electrons can measurably affect…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
Pump-probe spectroscopy is a powerful tool to study ultrafast exciton dynamics, revealing the underlying complex interactions on the electronic scale. Despite significant advances in experimental techniques, developing a comprehensive and…
Our ab initio calculations of CO adsorption on several low and high miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 11 to 6, in qualitative agreement with…
We study the electronic coupling between an adsorbate and a metal surface by calculating tunneling matrix elements H$_{\text{ad}}$ directly from first principles. For this we employ a projection of the Kohn-Sham Hamiltonian upon a diabatic…
We use time-resolved momentum microscopy at a free-electron laser (FEL) and extend orbital tomography into the time domain to image the electronic wave functions of excited molecular orbitals. This technique provides unprecedented insight…
The adsorption of large ions from solution to a charged surface is investigated theoretically. A generalized Poisson--Boltzmann equation, which takes into account the finite size of the ions is presented. We obtain analytical expressions…
The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organic electronic devices by inducing molecular vibrational…