Research
Research
Research
Research
227+ open-access research outputs.
In the theory of open quantum systems, spectral densities are key quantities for modeling the dynamics and spectroscopic properties of the system under investigation. In the case of light-harvesting c…
Light-activated drugs are a promising way to treat localized diseases for which existing treatments have severe side effects. However, their development is complicated by the set of photophysical and …
Hydrophobic eutectic solvents (HES) are emerging as sustainable alternatives to conventional organic solvents for the extraction of molecular pollutants from water. Yet, their selectivity remains poor…
Transferable excited-state dynamics offer a route to efficient screening of photophysical behavior across molecular systems, but conventional nonadiabatic simulations remain prohibitively expensive. H…
Microalgae are an abundant bioorganic material source and play a significant role in life on Earth by conducting photosynthesis for carbon dioxide (CO2) capture and its conversion to oxygen (O2). In t…
The violation of Hund's rule, resulting in an inverted singlet-triplet (INVEST) gap, represents a paradigm shift in photophysics with major implications for OLED technology. INVEST molecules facilitat…
We present two independent optical methods for absolute primary thermometry using rare-earth-doped nanoparticles. Both approaches rely exclusively on the internal energy levels and population dynamics…
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…
Quantum chemistry is a foundational enabling tool for the fields of chemistry, materials science, computational biology and others. Despite of its power, the practical application of quantum chemistry…
The efficient and cost-effective conversion of nitro compounds to amines is crucial for industrial processes and environmental remediation, highlighting the growing demand for earth-abundant metal-bas…
The functional properties of photoactive proteins are governed by the interplay between bright and dark excited states. While the bright states are well-studied, the dark states, which are fundamental…
The generation of unidirectional motion has been a long-standing challenge in engineering of molecular motors. Here, a mechanism driving the rotation is presented based on electron current through hel…
Solar-driven water electrolysis requires high-performance photoelectrodes that exhibit excellent photoabsorption, superior charge transport, and optimized thermal management. In this work, we conducte…
Ammonia, a critical chemical fertilizer and a potential hydrogen carrier, can be sustainably synthesized from atmospheric nitrogen and water under ambient conditions through photocatalysis. In this st…
The formation of green energy carriers such as hydrogen (H2) and methane (CH4) via photocatalytic processes provides a clean method for addressing environmental and energy issues. To achieve highly ef…
Elucidating reaction mechanisms hinges on efficiently generating transition states (TSs), products, and complete reaction networks. Recent generative models, such as diffusion models for TS sampling a…
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…
Coarse-grained (CG) force field methods for molecular systems are a crucial tool to simulate large biological macromolecules and are therefore essential for characterisations of biomolecular systems. …
An epoxy-silver nanocomposite printed on paper was prepared for colorimetric detection of chloride anions (Cl$^-$) in aqueous solution. This paper-based sensor provides a promising platform with attra…
Free open-access publishing with Google Scholar indexing.
Submission Guide →