Research
Research
Research
Research
18+ open-access research outputs.
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 …
Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding and ultimately control…
Constructing a self-consistent first-principles framework that accurately predicts the properties of electron transfer reactions through finite-temperature molecular dynamics simulations is a dream of…
A force field as accurate as quantum mechanics (QM) and as fast as molecular mechanics (MM), with which one can simulate a biomolecular system efficiently enough and meaningfully enough to get quantit…
Recent advances in numerically exact quantum dynamics methods have brought the dream of accurately modeling the dynamics of chemically complex open systems within reach. Path-integral-based methods, h…
We propose Gibbs-Duhem-informed neural networks for the prediction of binary activity coefficients at varying compositions. That is, we include the Gibbs-Duhem equation explicitly in the loss function…
The availability of property data is one of the major bottlenecks in the development of chemical processes, often requiring time-consuming and expensive experiments or limiting the design space to a s…
The prediction of product translational, vibrational, and rotational energy distributions for arbitrary initial conditions for reactive atom+diatom collisions is of considerable practical interest in …
Acetone-13C1 is a complex organic molecule with two internal methyl (-CH3) rotors having relatively low effective barriers to internal rotation of about 249 cm-1. This leads to two low-lying torsional…
The first excited torsional state of the chiral molecule propylene oxide, $\mathrm{CH_{3}C_{2}H_{3}O}$, is investigated from millimeter up to sub-millimeter wavelengths (75-950 GHz). The first excited…
More than 130 pure rotational transitions of $^{46}$TiO, $^{47}$TiO, $^{48}$TiO, $^{49}$TiO, $^{50}$TiO, and $^{48}$Ti$^{18}$O are recorded using a high-resolution mm-wave supersonic jet spectrometer …
Recent developments of high-reputation-rate X-ray free electron lasers (XFELs) such as European XFEL and LSCS-II, combined with coincidence measurements at the COLTRIMS-Reaction Microscope, is now ope…
The photocatalytic splitting of water into molecular hydrogen and molecular oxygen with sunlight is the dream reaction for solar energy conversion. Since decades, transition-metal-oxide semiconductors…
Aims. In this work we rigorously show the shortcomings of various simplifications that are used to calculate the total internal partition function. These shortcomings can lead to errors of up to 40 pe…
Nishioka and Kusaka [J. Chem. Phys. 96 (1992) 5370 (1992)] showed that the commonly used formula, W = n({\mu}^{\alpha}-{\mu}^{\beta}) + {\gamma}A, for work of formation of critical nucleus is derived …
The work of formation of a critical nucleus is sometimes written as W=n{\Delta}{\mu}+{\gamma}A. The first term W_{vol}=n{\Delta}{\mu} is called the volume term and the second term {\gamma}A the surfac…
The equilibrium geometry, harmonic frequency and dissociation energy of lanthanum monochloride have been calculated at B3LYP, MP2, QCISD(T) levels with energy-consistent relativistic effective core po…
The intramolecular passage of substrate between the component enzymes of the pyruvate dehydrogenase multienzyme complex of Escherichia coli was examined. A series of partly reassembled complexes, vary…
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