Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

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Carbon dioxide electrolysis (CO 2 E) in fully aprotic organic electrolytes primarily yields oxalate (C 2 O 4 2−), carbon monoxide (CO), and carbonate (CO 3 2−). To understand this system, we investigated the adsorption dynamics in the CO adsorption region ...

Coherent superposition of electronic states, created by ionizing a molecule, can initiate ultrafast dynamics of the electron density. Correlation between nuclear and electron motions, however, typically dissipates the electronic coherence in only a few fem ...

Vibrational Raman scattering-a process where light exchanges energy with a molecular vibration through inelastic scattering-is most fundamentally described in a quantum framework where both light and vibration are quantized. When the Raman scatterer is emb ...

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

We study the solution of the two-temperature Fokker-Planck equation and rigorously analyse its convergence towards an explicit non-equilibrium stationary measure for long time and two widely separated time scales. The exponential rates of convergence are e ...

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

The vibrational response of solid materials and structural components is substantially governed by their mechanical and geometrical properties. Low-frequency vibrations and modal frequencies are sensitive to global geometrical deviations, while high-freque ...

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

The motion of atoms is at the heart of any chemical or structural transformation in molecules and materials. Upon activation of this motion by an external source, several (usually many) vibrational modes can be coherently coupled, thus facilitating the che ...

A search for the direct production of a pair of T sleptons, the supersymmetric partners of T leptons, is presented. Each T slepton is assumed to decay to a T lepton and the lightest supersymmetric particle (LSP), which is assumed to be stable and to not in ...

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

The cavity method is one of the cornerstones of the statistical physics of disordered systems such as spin glasses and other complex systems. It is able to analytically and asymptotically exactly describe the equilibrium properties of a broad range of mode ...

Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...

We present Molecular Vibration Explorer, a freely accessible online database and interactive tool for exploring vibrational spectra and tensorial lightvibration coupling strengths of a large collection of thiolated molecules. The "Gold" version of the data ...

Nanofabrication is key to many technological advances, especially the challenge of merging nanophotonics with electronics. Here, we investigate the fabrication process of plasmonic interdigitated gold electrodes having a very high aspect ratio (i.e. long a ...

Some nuclear isomers are known to store a large amount of energy over long periods of time, with a very high energy-to-mass ratio. Here, we describe a protocol to achieve the external control of the isomeric nuclear decay by using electron vortex beams who ...

This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

The growth modulation of metal nanocrystals (NCs) by Ostwald ripening (OR) involves control of the relocation of matter by diffusional mass transfer from the dissolution of small nanocrystals (SNCs) towards large nanocrystals whose surface energy is lower. ...

Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach

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CO Adsorption Dynamics during CO2 Electrolysis in Aprotic Organic Electrolytes

Can increasing the size and flexibility of a molecule reduce decoherence and prolong charge migration?

Nanocavities for Molecular Optomechanics: Their Fundamental Description and Applications

Applications of the thawed Gaussian approximation to electronic spectroscopy

On the Convergence to the Non-equilibrium Steady State of a Langevin Dynamics with Widely Separated Time Scales and Different Temperatures

Charge-Transfer States in Organic Nanowires

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Vibrational NDT with Under-sampled Data through Physics-informed Neural Networks

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Imaging and controlling coherent phonon wave packets in single graphene nanoribbons

Search for direct pair production of supersymmetric partners of τ leptons in the final state with two hadronically decaying τ leptons and missing transverse momentum in proton-proton collisions at √s=13 TeV

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Backtracking Dynamical Cavity Method

Spectral and thermodynamic properties of interacting electrons with dynamical functionals

Molecular Vibration Explorer: an Online Database and Toolbox for Surface-Enhanced Frequency Conversion and Infrared and Raman Spectroscopy

Controlling surface effects in extremely high aspect ratio gold plasmonic electrodes

Dynamical Control of Nuclear Isomer Depletion via Electron Vortex Beams

Single molecule fluorescence and phosphorescence studies using a scanning tunneling microscope

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Site-selective overgrowth of Ag nanocrystals by Polyvinylpyrrolidone-mediated atom deposition by Ostwald ripening