Research
Research
Research
Research
68+ open-access research outputs.
Retrieving or generating two-dimensional molecular structures on the basis of vibrational spectra has been well demonstrated via deep learning models. However, deciphering three-dimensional molecular …
Comparing multiple protein systems with variation such as different binding ligands or mutations, and understanding their effects is one of the objectives in molecular dynamics simulations. Representa…
Quasi-elastic neutron scattering (QENS) probes atomic and molecular motion on length and time scales central to catalysis, energy materials, and gas adsorption. However, conventional analytical fittin…
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…
Strong coupling with circularly polarized vacuum fluctuations offers a viable route to manipulate molecular chirality. While experiments are advancing toward the realization of chiral cavities, a mean…
Sensing and discriminating between enantiomers of chiral molecules remains a significant challenge in the design of sensor platforms. In the case of chemoresistive sensors, where detection relies on c…
Molecular dynamics (MD) simulations are essential for studying complex molecular systems, but their high computational cost limits scalability. Coarse-grained (CG) models reduce this cost by simplifyi…
Discriminating the low-abundance hydroxylated proline from hydroxylated proline is crucial for monitoring diseases and eval-uating therapeutic outcomes that require single-molecule sensors. While the …
Extracting from trajectory data meaningful information to understand complex molecular systems might be non-trivial. High-dimensional analyses are typically assumed to be desirable, if not required, t…
In this work we explore theoretically whether a parity-violating/chiral light-matter interaction is required to capture all relevant aspects of chiral polaritonics or if a parity-conserving/achiral th…
We introduce an atomistic classifier based on a combination of spectral graph theory and a Voronoi tessellation method. This classifier allows for the discrimination between structures from different …
Chemical representation learning has gained increasing interest due to the limited availability of supervised data in fields such as drug and materials design. This interest particularly extends to ch…
Permanent electronic ring currents can be supported within a manifold of $\Gamma_E$ degenerate excited electronic states as $E_{\pm} = E_x \pm i E_y$ excitations. This requires at least a 3-fold-symme…
To all appearances, electron impact mass spectrometer (EI-MS) is considered a "chirally blind" instrument. Yet, numerous non-identical R (right) and S (left) configurations of prochiral alcohols' mass…
The Methanol-To-Hydrocarbons (MTH) process involves the conversion of methanol, a C1 feedstock that can be produced from green sources, into hydrocarbons using shape-selective microporous acidic catal…
We present the first photoelectron circular dichroism (PECD) measurements of chiral alcohols, and in particular 1-Phenylethanol, using multiphoton ionization at 400 nm. Observed PECD values were rathe…
The development of efficient techniques to distinguish mirror images of chiral molecules (enantiomers) is very important in both chemistry and physics. Enantiomers share most molecular properties exce…
Human exposure to Volatile Organic Compounds (VOCs) and their presence in indoor and working environments is recognized as a serious health risk, causing impairment of varying severity. Different dete…
Given a chemical reaction going from reactant (R) to the product (P) on a potential energy surface (PES) and a collective variable (CV) that discriminates between R and P, one can define a free-energy…
The distinct structures of contact ion pairs in water are identified. Nonlinear infrared (IR) spectroscopy and theoretical calculations allow for the separation and assignment of spectral features and…
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