相关论文: Conformer-specific Chemistry Imaged in Real Space …
We study the reaction kinetics of chemical processes occurring in the ultracold regime and systematically investigate their dynamics. Quantum entanglement is found to play a key role in driving an ultracold reaction towards a dynamical…
The last decade has witnessed great experimental progress that has led to measurements of cross sections--polarized as well as unpolarized--of of high accuracy in several $NN \to NNx$ reaction channels. These data, naturally, pose…
Recent experiments have revealed ultrastrong coupling between light and matter as a promising avenue for modifying material properties, such as electrical transport, chemical reaction rates, and even superconductivity. Here, we explore…
Although the amino acid tyrosine is among the main building blocks of life, its photochemistry is not fully understood. Traditional theoretical simulations are neither accurate enough, nor computationally efficient to provide the missing…
We consider the application of Kramers theory to the microscopic calculation of rates of conformational transitions of macromolecules. The main difficulty in such an approach is to locate the transition state in a huge configuration space.…
Ultrafast reaction processes take place when resonant features of nonlinear model systems are taken into account. In the targeted energy or electron transfer dimer model this is accomplished through the implementation of nonlinear…
Understanding the chemical evolution in star-forming cores is a necessary pre-condition to correctly assess physical conditions when using molecular emission. We follow the evolution of chemistry and molecular line profiles through the…
Based on the quantum molecular dynamics (QMD) picture, we aim to understand heavy-ion collisions in terms of participant spectator matter leading to various fragments of different sizes. The study is performed for symmetric as well as…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
We propose a novel approach to calculate dynamical processes at ultrafast time scale in molecules in which vibrational and electronic motions are strongly mixed. The relevant electronic orbitals and their interactions are described by a…
We consider various modeling levels for spatially homogeneous chemical reaction systems, namely the chemical master equation, the chemical Langevin dynamics, and the reaction-rate equation. Throughout we restrict our study to the case where…
We analyze the dynamical response of a ultracold binary gas mixture in presence of strong boson-fermion couplings. Mapping the problem onto that of the optical response of a metal/semiconductor electronic degrees of freedom to…
Even though the term `organic electronics' evokes rather organic devices, a significant part of its scope deals with physical properties of `active elements' such as organic films and interfaces. Examination of the film growth and the…
The requirement of high space-time resolution and brightness is a great challenge for imaging atomic motion and making molecular movies. Important breakthroughs in ultrabright tabletop laser, x-ray and electron sources have enabled the…
The theory of biochemical processes needs simple but realistic models of phenomena underlying microscopic dynamics of proteins. Many experiments performed in the 1980s have demonstrated that within the protein native state, apart from usual…
Plane-wave electrons undergo momentum transfer as they scatter off a target in overlapping spherical waves. The transferred momentum leads to target structural information to be encoded in angle and energy differential scattering. For…
The manipulation of the motion of neutral molecules with electric or magnetic fields has seen tremendous progress over the last decade. Recently, these techniques have been extended to the manipulation of large and complex molecules. In…
Fluorescence Correlation Spectroscopy (FCS) is a powerful single-molecule technique which allows for measuring motion (diffusion, flow), concentration, and molecular interaction kinetics of fluorescent molecules from picomolar to micromolar…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
Adsorption of dimers is modelled using random sequential adsorption algorithm. The interaction between molecules is given by screened electrostatic potential. The paper focuses on the properties of adsorbed monolayers as well as the…