化学物理
The ability to mimic protein-based oxidase with multi-functional inorganic nanozymes would greatly advance biomedical and clinical practices. Praseodymia (PrOx) nanorods (NRs) and nanoparticles (NPs) have been synthesized using hydrothermal…
Controlling the size distribution in the nucleation of copper particles is crucial for achieving nanocrystals with desired physical and chemical properties. However, their synthesis involves a complex system of solvents, ligands, and copper…
Dynamics of the sub-Ohmic spin-boson model under polarized initial conditions at finite temperature is investigated by employing both analytical tools and the numerically accurate hierarchical equations of motion-tensor train method. By…
Strong light-matter coupling between molecules and plasmonic nanoparticles give rise to new hybrid eigenstates of the coupled system, commonly referred to as polaritons, or more precisely, plexcitons. Over the last decade it has been amply…
We study low-energy dynamics generated by a two-dimensional two-state Jahn-Teller Hamiltonian in the vicinity of a conical intersection using quantum wavepacket and trajectories dynamics. Recently, these dynamics were studied by comparing…
Inelastic neutron scattering (INS) spectra of hydrogen in face-centered cubic palladium have been calculated considering nuclear quantum effects (NQE) at finite temperatures. The calculations were performed using semiclassical Brownian…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
Hydrogen is an important building block in global strategies towards a future green energy system. To make this transition possible, intense scientific efforts are needed, also in the field of materials science. Two-dimensional crystals,…
Several enhanced sampling techniques rely on the definition of collective variables to effectively explore free energy landscapes. Existing variables that describe the progression along a reactive pathway offer an elegant solution but face…
In this work, we investigated the effect of ${\rm^{15}N(p,\alpha)^{12}C}$ reaction produced by the collision between proton and ammonia monohydrate on the kinetic energy release (KER) of water molecule fragmentation. After the occurrence of…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
We apply the Lang-Firsov (LF) transformation to electron-boson coupled Hamiltonians and variationally optimize the transformation parameters and molecular orbital coefficients to determine the ground state. M\o{}ller-Plesset (MP-$n$, with…
Electronic Energy Transfer (EET) between chromophores is fundamental in many natural light-harvesting complexes, serving as a critical step for solar energy funneling in photosynthetic plants and bacteria. The complicated role of the…
The rovibrational spectrum of the molecular ion H$_2$CCCH$^+$ was investigated in a 4~K cryogenic ion trap instrument employing the leak-out spectroscopy method. Transitions within the fundamental $\nu_1$ (C-H stretch) and the combination…
Water vitrifies if cooled at rates above $3 \cdot 10^5$ K/s. Surprisingly, this process cannot simply be reversed by heating the resulting amorphous ice at a similar rate. Instead, we have recently shown that the sample transiently…
We have performed molecular dynamics simulations on the formation of mixed molecular clusters of buckminsterfullerene and coronene, $(\mathrm{C}_{24}\mathrm{H}_{12})_n(\mathrm{C}_{60})_{N-n}$. We report on our findings on the structures and…
We have performed classical molecular dynamics simulations of 3 keV Ar + $(\mathrm{C}_{24}\mathrm{H}_{12})_n(\mathrm{C}_{60})_{m}$ collisions where $(n,m)=(3,2), (1,4), (9,4)$ and $(2,11)$. The simulated mass spectra of covalently bound…
Modern electronic structure theory is built around the Born-Oppenheimer approximation and the construction of an electronic Hamiltonian H_{el}(X) that depends on the nuclear position X (and not the nuclear momentum P). In this article,…
It is generally believed that silicon-based anodes for Li-ion batteries would benefit from stronger binders, as cyclic volume changes would not disrupt the cohesion of the composite electrode. Here, we put this belief to the proof by…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…