Research
Research
Research
Research
426+ open-access research outputs.
Force fields are usually formulated directly in nuclear configuration space, whereas density functional theory is naturally formulated in terms of external potentials, densities, and variational duali…
Among the possible types of magnetic dipole interactions in molecular systems, couplings between nuclear motion and the nuclear spin have probably received the least attention in molecular spectroscop…
Quantitative spectroscopic detection of dibromomethane, CH$_2$Br$_2$, for environmental monitoring, workplace safety, and exoplanetary studies is limited by the lack of accurate absorption cross-secti…
Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications includ…
The reliable determination of transition states (TSs) benefits from second-order information for robust convergence and validation, but the computational expense of Hessians prohibits their routine us…
We investigate the scattering of hydrogen isotopes at the W(110) surface using both classical and quantum dynamics approaches to elucidate the role of quantum effects in this system. To characterize t…
Efficient optimization of molecules with targeted properties remains a significant challenge due to the vast size and discrete nature of chemical compound space. Conventional machine-learning-based op…
A peculiar electron correlation effect, leading to orbital rotation upon ionization, theoretically predicted long ago, was never experimentally characterized. The effect is expected to appear prominen…
Machine learning (ML) approaches have shown promising results for predicting molecular properties relevant for chemical process design. However, they are often limited by scarce experimental property …
Determining the structure and following the structural evolution of molecules undergoing chemical reactions is one of the key goals of ultrafast molecular physics and chemistry. Recently, Coulomb expl…
In a recent contribution [Fishman, V.; Lesiuk, M.; Martin, J.M.L.; Boese, A.D., J. Chem. Theory Comput. 2025, 21, 2311-2324], we introduced another angle at benchmarking non-covalent interactions by n…
While configuration interaction singles (CIS) provides a computationally efficient description of excited states, it systematically overestimates excitation energies and performs poorly for strongly c…
We demonstrate for the specific case of $C_{3v}$ how the direct-product decomposition scheme for the treatment of symmetry in coupled-cluster (CC) calculations can be extended to non-Abelian point gro…
A capacitor consisting of the [bmim][NTf$_2$] ionic liquid (IL) confined in between planar graphite electrodes has been investigated by molecular dynamics based on an all-atom, unpolarizable force fie…
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principle…
We derive a theoretical model to elucidate the inhibition of catalytic activity during the dehydrogenation of Liquid Organic Hydrogen Carriers (LOHC). Within our model, we account for the reversible n…
Traditional x-ray photoelectron spectroscopy (XPS) relies upon a direct mapping between the photoelectron binding energies and the local chemical environment, which is well-characterized by an electro…
Accurate prediction of liquid viscosity is essential for process design and simulation, yet remains challenging for novel molecules. Conventional group-contribution models struggle with isomer discrim…
An accurate description of electron correlation energies in molecules requires either basis set extrapolation or the use of explicitly-correlated wave functions that address the deficiencies of standa…
We report an iterative algorithm to retrieve accurate real space information from gas phase ultrafast diffraction measurements with missing data at low momentum transfer. The algorithm operates in a m…
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