Research
Research
Research
Research
97+ open-access research outputs.
The performance of a quadrupole mass filter (QMF) is highly sensitive to deviations from ideal electrode geometry. In this work, we investigate the effect of small inward and outward tilting of cylind…
We extend our recent work on the cavity-modified spin Zeeman effect of an effective spin-1/2-system[J. Chem. Phys. 163, 174307 (2025)] to a relativistic Jahn-Teller scenario under strong light-matter …
We present a relativistic time-dependent density functional theory (TDDFT) approach for the simulation of resonant inelastic X-ray scattering (RIXS) spectra, based on both a full four-component (4c) D…
Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict …
Electric field-assisted chemistry has attracted much attention in recent years, particularly in the context of oriented external electric fields for controlling molecular structure and reactivity. Suc…
Predicting how protein mutations affect drug binding remains a major challenge, particularly when the mutations are distal from the binding site. In this study, we introduce a coupled simulation workf…
For most chemists, Kramers' degeneracy refers to the fact that for any radical system, every potential energy surface is at least doubly degenerate (with spin up and spin down, time-reversed solutions…
Accurate prediction of molecular g-tensors for open-shell systems requires a balanced treatment of multireference electron correlation and relativistic spin-orbit coupling. Here, we develop and benchm…
We investigate a diabatization procedure that localizes charges (in real space) and localizes spins (in spin space) for open-shell systems that exhibit charge transfer in the presence of spin-orbit co…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence o…
The spin-orbital entanglement in $5d^1$ transition metal ions embedded in double perovskites, where anomalous effective magnetic dipole moments are frequently observed, is quantified by the spin-orbit…
This work demonstrates that fine-tuning transforms foundational machine-learned interatomic potentials (MLIPs) to achieve consistent, near-ab initio accuracy across diverse architectures. Benchmarking…
The Exact Factorization (XF) of molecular wavefunctions can be viewed as an 'electronic wavepacket' framework for quantum dynamics. It is an appealing alternative to the conventional non-adiabatic dyn…
Traditionally, gravity is generally considered to exert an extremely weak effect in chemistry because the Newtonian gravitation is typically negligible compared to the dominant Coulomb potentials in a…
We report cross-validated measurements of the isotope effect on dielectric relaxation for four isotopologues of ice and water, including the 1-10^5 Hz region, in which only sporadic and inconsistent m…
This article reports the appearance of the octupole and hexadecapole components in the radial potential, which are otherwise absent in a linear quadrupole mass filter of symmetric round-rod configurat…
This study introduces a novel computational approach based on ratchet-and-pawl molecular dynamics (rMD) for accurately estimating ligand dissociation kinetics in protein-ligand complexes. By integrati…
UV-Vis spectroscopy is a workhorse in analytical chemistry that finds application in life science, organic synthesis and energy technologies like photocatalysis. In its traditional implementation with…
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 t…
Syngas conversion into higher alcohols represents a promising avenue for transforming coal or biomass into liquid fuels. However, the commercialization of this process has been hindered by the high co…
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