Related papers: Towards First-principles Electrochemistry
Simulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a new degree of freedom that can effectively tune DFT results…
Describing electron-phonon interactions in a solid requires knowledge of the electron-phonon matrix elements in the Hamiltonian. State-of-the-art first-principles calculations for the electron-phonon interaction are limited to the…
We use molecular dynamics simulations for a first principles-based effective Hamiltonian to calculate two important quantities characterizing the electrocaloric effect in BaTiO$_3$, the adiabatic temperature change $\Delta T$ and the…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
Among polycyclic aromatic hydrocarbons, pyrene is widely used as an optical probe thanks to peculiar ultraviolet absorption and infrared emission features. Interestingly, this molecule is also an abundant component of the interstellar…
We have combined ab initio quantum chemistry calculations with a rate-equation formalism to analyze electroluminescence spectra in single-molecule junctions, measured recently by several groups in Scanning Tunneling Microscope setups. In…
We provide a theoretical framework for the prediction and interpretation of momentum dependent phonon spectra due to coherent inelastic scattering of electrons. We complete the approach with first principles lattice dynamics using periodic…
We propose a new experimental technique for cyclic voltammetry, based on the first-order reversal curve (FORC) method for analysis of systems undergoing hysteresis. The advantages of this electrochemical FORC (EC-FORC) technique are…
The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…
We present a fully first-principles method for superconducting thin films. The layer dependent phonon spectrum is calculated to determine the layer dependence of the electron-phonon coupling for such systems, which is coupled to the…
Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics simulations play a proeminent role in this field since they…
We propose a new, cyclic-voltammetry based experimental technique that can not only differentiate between discontinuous and continuous phase transitions in an adsorbate layer, but also quite accurately recover equilibrium behavior from…
Strong interaction between light and matter waves, such as electron beams in electron microscopes, has recently emerged as a new tool for understanding entanglement. Here, we systematically investigate electron-light interactions from first…
The accurate treatment of electronic effects in multi-million atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the performance of a recently…
Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…
In this work we present an application of the lambda-phi^4 field theoretical model to the adsorption of atoms and molecules on metallic surfaces - the electrochemical deposition. The usual approach to this system consists in the…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…
Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…
Current single-molecule imaging techniques are incapable of providing stochastic information of individual chemical reactions. We have developed an optical imaging method for stochastic analysis of individual electrochemical reactions. The…