化学物理
Four-center two-electron Coulomb integrals routinely appear in electronic structure algorithms. The resolution-of-the-identity (RI) is a popular technique to reduce the computational cost for the numerical evaluation of these integrals in…
Samples suitable for electron diffraction studies must satisfy certain characteristics such as having a thickness in the range of 10 - 100 nm. We report, to our knowledge, the first successful synthesis technique of nanometer-thin sheets of…
Assuming a delta pulse excitation, quantum wavepackets are propagated on the excited state manifold in the energy range from 3.4-5.0 eV for coronene and 2.4-3.5 eV for circumcoronene to study the time evolution of the states as well as…
Identifying reaction coordinates(RCs) is an active area of research, given the crucial role RCs play in determining the progress of a chemical reaction. The choice of the reaction coordinate is often based on heuristic knowledge. However,…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
We present the simulation of the photochemical dynamics of cyclobutanone induced by the excitation of the 3s Rydberg state. For this purpose, we apply the complete active space self-consistent field method together with spin-orbit…
In this paper we propose a generalized distribution function of relaxation times (DFRT) considering the Davidson-Cole model as an elementary process instead of the standard Debye model. The distribution function is retrieved from the…
A formulation is presented to efficiently model ionic conduction inside, i.e. across and along, grain boundaries. Efficiency and accuracy is achieved by reducing it to a two-dimensional manifold while guaranteeing the conservation of mass…
The interpretation of electrochemical impedance spectroscopy data by fitting it to equivalent circuit models has been a standard method of analysis in electrochemistry. However, the inversion of the data from the frequency domain to a…
This letter demonstrates the formation of vibro-polaritonic states by strong coupling gaseous nitrous oxide molecules at room temperature. The ro-vibrational features of the molecule is utilized to understand the nature of the strong…
The first experience of virtual free-radical polymerization of a set of vinyl monomers in the framework of the digital twins (DTs) concept (Polymers 2023, 15, 2999) is extended to methyl methacrylate, copolymerized with small additives of…
Electronic correlation is a fundamental topic in many-electron systems. To characterize this correlation, one may introduce the concept of exchange-correlation hole. In this paper, we first briefly revisit its definition and relation to…
We study the effect of geometric constraints on the formation of indirect excitonic complexes with excess charge by considering the problem of two identical electrons moving in half-space subject to mutual Coulomb repulsion and the Coulomb…
Here, the synthesis of polyglobalide (PGl) by enzymatic ring-opening polymerization (e-ROP) is investigated, using pressurized carbon dioxide (CO2), pressurized CO2 + dichloromethane (DCM), and pressurized propane as solvents. Particularly,…
We present a novel theoretical formulation for performing quantum dynamics in terms of moments within the single-particle description. By expressing the quantum dynamics in terms of increasing orders of moments, instead of single-particle…
The accurate but fast calculation of molecular excited states is still a very challenging topic. For many applications, detailed knowledge of the energy funnel in larger molecular aggregates is of key importance requiring highly accurate…
Controlling the degradation rates of polymers is crucial for their application in tissue engineering or to achieve degradation of the polymers in the wastewater purification. As hydrophobic polyesters often exhibit very slow degradation…
Biodegradability is a key feature for the application of polymeric devices in medicine. This study reports an experimental and theoretical study of the degradation of poly(thioether-ester) (PTEe) nanoparticles in aqueous media. The…
More than half of the waste heat rejected into the environment has temperatures lower than 100 $^\circ C$, which accounts for nearly 85 PWh/year worldwide. Efficiently harvesting low-grade heat could be a promising step toward carbon…
The quantum dynamics of vibrational polaritonic states arising from the interaction of a bistable molecule with the quantized mode of a Fabry-Perot microcavity is investigated using an asymmetric double-well potential as a simplified…